Sarika: Created page with "{{Testcases notice}} {{Drugbox/testcases/navbox}} ==Drugbank== :URl change 2021-01-27 :{{t links|Infobox drug/formatDrugBank/sandbox}} :{{t links|DrugBank/sandbox}} ==UNII==..."

2022-05-23T05:09:02Z

Created page with "{{Testcases notice}} {{Drugbox/testcases/navbox}} ==Drugbank== :URl change 2021-01-27 :{{t links|Infobox drug/formatDrugBank/sandbox}} :{{t links|DrugBank/sandbox}} ==UNII==..."

New page

{{Testcases notice}}
{{Drugbox/testcases/navbox}}

==Drugbank==
:URl change 2021-01-27
:{{t links|Infobox drug/formatDrugBank/sandbox}}
:{{t links|DrugBank/sandbox}}

==UNII==
:Dec 2020: talk [https://en.wikipedia.org/w/index.php?title=Template_talk:Infobox_drug&type=revision&diff=994506680&oldid=993712202&diffmode=source]
[[Aspirin]] R16CO5Y76E
:{{t links|Infobox drug/formatUNII}}

:{{Infobox drug/formatUNII|localValue=R16CO5Y76E}}

;sandbox
:{{Infobox drug/formatUNII/sandbox|localValue=R16CO5Y76E}}

==PDB ligand==
:Oct 2020, [[Template_talk:Infobox_drug#PDB]]
{{testcase table
| drug_name = [[Valganciclovir]]
| image = Valganciclovir structure.svg




| index2_label = [test]
| CAS_number = 175865-60-8
| CAS_supplemental =
| PubChem = 135413535
| IUPHAR_ligand = 4716
| DrugBank = DB01610
| ChemSpiderID = 57721
| UNII = GCU97FKN3R
| KEGG = D02495
| KEGG2 = D03256
| ChEBI =
| ChEMBL = 1201314
| NIAID_ChemDB = 032967
| PDB_ligand = F9E
| PDB_ligand2 = TYL



| SMILES = O=C(OCC(OCn1c2N\C(=N/C(=O)c2nc1)N)CO)[C@@H](N)C(C)C
| StdInChI = 1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1
| StdInChIKey = WPVFJKSGQUFQAP-GKAPJAKFSA-N
}}

==KEGG==
{{testcase table
| drug_name = ID's
| Verifiedfields = changed
| verifiedrevid = 415028406

| CAS_number_Ref =
| CAS_number = 165800-03-3
| DrugBank =
| DrugBank_Ref =
| ChemSpiderID_Ref =
| ChemSpiderID = 390139
| UNII_Ref =
| UNII = ISQ9I6J12J
| KEGG_Ref = {{keggcite|correct|kegg}}
| KEGG = D00947
| ChEMBL_Ref =
| ChEMBL = 126
| ChEBI_Ref =
| ChEBI = 127

| smiles = O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3
| StdInChI_Ref = {{stdinchicite|correct|chemspider}}
| StdInChI = 1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1
| StdInChIKey_Ref = {{stdinchicite|correct|chemspider}}
| StdInChIKey = TYZROVQLWOKYKF-ZDUSSCGKSA-N


| ATC_prefix = J01
| ATC_suffix = XX08
| NIAID_ChemDB = 070944
| PDB_ligand = ZLD
|PubChem=4091
|PubChemSubstance=10099
}}

== Test 1 ==
{{testcase table
| drug_name = ID's
| Verifiedfields = changed
| verifiedrevid = 415028406

| CAS_number_Ref = {{cascite|correct|??}}
| CAS_number = 165800-03-3
| DrugBank = DB00601
| DrugBank_Ref = {{drugbankcite|monkey|??}}
| ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}
| ChemSpiderID = 390139
| UNII_Ref = {{fdacite|correct|FDA}}
| UNII = ISQ9I6J12J
| KEGG_Ref = {{keggcite|correct|kegg}}
| KEGG = D00947
| ChEMBL_Ref = {{ebicite|correct|EBI1}}
| ChEMBL = 126
| ChEBI_Ref = {{ebicite|correct|EBI2}}
| ChEBI = 127

| smiles = O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3
| StdInChI_Ref = {{stdinchicite|correct|chemspider}}
| StdInChI = 1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1
| StdInChIKey_Ref = {{stdinchicite|correct|chemspider}}
| StdInChIKey = TYZROVQLWOKYKF-ZDUSSCGKSA-N


| ATC_prefix = J01
| ATC_suffix = XX08
| NIAID_ChemDB = 070944
| PDB_ligand = ZLD
|PubChem=4091
|PubChemSubstance=10099
}}

== id's indexed <blank>,2 with index 0, 2==
{{purge}}
{{testcase table

| index_label=ix0
| index2_label=ix2
| index_comment=Some general note about index_label
| index2_comment=Some general note about index2_label

| IUPAC_name =Aaa
| IUPAC_name2 =Bbb
| drug_name = ID's with index2_label


| CAS_number_Ref = {{cascite|correct|??}}
| CAS_number = 165800-03-3
| CAS_number2 = 165800-03-2
| DrugBank = DB00601
| DrugBank2 = DB00602
| DrugBank_Ref = {{drugbankcite|monkey|??}}
| ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}
| ChemSpiderID = 390139
| ChemSpiderID2 = 390132
| UNII_Ref = {{fdacite|correct|FDA}}
| UNII = ISQ9I6J12J
| UNII2 = ISQ9I6J122
| KEGG_Ref = {{keggcite|correct|kegg}}
| KEGG = D00947
| KEGG2 = D00942
| ChEMBL_Ref = {{ebicite|correct|EBI1}}
| ChEMBL = 126
| ChEMBL2 = 1262
| ChEBI_Ref = {{ebicite|correct|EBI2}}
| ChEBI = 127
| ChEBI2 = 1272
| IUPHAR_ligand = 1133
| IUPHAR_ligand2 = 1132

| SMILES = O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3
| SMILES2 = O=C22[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc2
| StdInChI_Ref = {{stdinchicite|correct|chemspider}}
| StdInChI = 1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1
| StdInChIKey_Ref = {{stdinchicite|correct|chemspider}}
| StdInChIKey = TYZROVQLWOKYKF-ZDUSSCGKSA-N

| StdInChI2 = 1S/22C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s2
| StdInChIKey2 = 22ZROVQLWOKYKF-ZDUSSCGKSA-2


| ATC_prefix = J01
| ATC_suffix = XX08
| ATC_prefix2 = J02
| ATC_suffix2 = XX02

| NIAID_ChemDB = 070944
| NIAID_ChemDB2 = 070922

| PDB_ligand = ZLD
| PDB_ligand2 = ZLD2

| PubChem=4091
| PubChem2=4092
| PubChemSubstance=10099

| E_number=E111
| E_number2=E222
}}

== index-2 ==
{{purge}}
{{testcase table
| IUPAC_name =Aaa
| IUPAC_name2 =Bbb
| drug_name = ID's with index2_label


| CAS_number_Ref = {{cascite|correct|??}}
| CAS_number = 165800-03-3
| CAS_number2 = 165800-03-2
| DrugBank = DB00601
| DrugBank2 = DB00602
| DrugBank_Ref = {{drugbankcite|monkey|??}}
| ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}
| ChemSpiderID = 390139
| ChemSpiderID2 = 390132
| UNII_Ref = {{fdacite|correct|FDA}}
| UNII = ISQ9I6J12J
| UNII2 = ISQ9I6J122
| KEGG_Ref = {{keggcite|correct|kegg}}
| KEGG = D00947
| KEGG2 = D00942
| ChEMBL_Ref = {{ebicite|correct|EBI1}}
| ChEMBL = 126
| ChEMBL2 = 1262
| ChEBI_Ref = {{ebicite|correct|EBI2}}
| ChEBI = 127
| ChEBI2 = 1272
| IUPHAR_ligand = 1133
| IUPHAR_ligand2 = 1132

| SMILES = O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3
| SMILES2 = O=C22[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc2
| StdInChI_Ref = {{stdinchicite|correct|chemspider}}
| StdInChI = 1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1
| StdInChIKey_Ref = {{stdinchicite|correct|chemspider}}
| StdInChIKey = TYZROVQLWOKYKF-ZDUSSCGKSA-N

| StdInChI2 = 1S/22C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s2
| StdInChIKey2 = 22ZROVQLWOKYKF-ZDUSSCGKSA-2


| ATC_prefix = J01
| ATC_suffix = XX08
| ATC_prefix2 = J02
| ATC_suffix2 = XX02

| NIAID_ChemDB = 070944
| NIAID_ChemDB2 = 070922

| PDB_ligand = ZLD
| PDB_ligand2 = ZLD2

| PubChem=4091
| PubChem2=4092
| PubChemSubstance=10099

| E_number=E111
| E_number2=E222
}}

== index-2 only ==
{{purge}}
{{testcase table
| IUPAC_name2 =Bbb
| drug_name = ID's with index2_label
| index2_label=Indx2

| CAS_number2 = 165800-03-2
| DrugBank2 = DB00602
| ChemSpiderID2 = 390132
| UNII2 = ISQ9I6J122
| KEGG2 = D00942
| ChEMBL2 = 1262
| ChEBI2 = 1272
| IUPHAR_ligand2 = 1132

| SMILES2 = O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc2
| StdInChI2 = 1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s2
| StdInChIKey2 = TYZROVQLWOKYKF-ZDUSSCGKSA-2


| ATC_prefix2 = J01
| ATC_suffix2 = XX08
| NIAID_ChemDB2 = 070942
| PDB_ligand2 = ZLD2
| PubChem2=4092

}}

==Linalool==
===Chembox===
{{clear}}
<div style="float:left">
<br>
:{{para|index_label|}}
:{{para|index1_label|(''R'')}}
:{{para|index2_label|(''S'')}}
</div>
<div style="float:right;">
:{{para|CASNo1_Comment | (''R'')}}
:{{para|PubChem1_Comment | (''R'')}}
:{{para|CASNo2_Comment | (''S'')}}
:{{para|PubChem2_Comment | (''S'')}}
</div>
{{clear}}
<div style="float:left">
{{chembox
|Name=Linalool (sandbox)
|Section1={{Chembox Identifiers/sandbox
| index_label =
| index1_label = (''R'')
| index2_label = (''S'')
| IUPHAR_ligand = 2469
| CASNo = 78-70-6
| CASNo_Ref = {{cascite|correct|CAS}}
| CASNo1 = 126-91-0
| CASNo1_Comment =
| CASNo1_Ref = {{cascite|changed|CAS}}
| CASNo2 = 126-90-9
| CASNo2_Comment =
| CASNo2_Ref = {{cascite|changed|CAS}}
| PubChem = 6549
| PubChem1 = 443158
| PubChem1_Comment =
| PubChem2 = 67179
| PubChem2_Comment = }}
| show_ss_note =no | show_infobox_ref =no
}}
</div>

{{chembox
|Name=[[Linalool]] (live version)
|Section1={{Chembox Identifiers
| index_label =
| index1_label = (''R'')
| index2_label = (''S'')
| IUPHAR_ligand = 2469
| CASNo = 78-70-6
| CASNo_Ref = {{cascite|correct|CAS}}
| CASNo1 = 126-91-0
| CASNo1_Comment = (''R'')
| CASNo1_Ref = {{cascite|changed|CAS}}
| CASNo2 = 126-90-9
| CASNo2_Comment = (''S'')
| CASNo2_Ref = {{cascite|changed|CAS}}
| PubChem = 6549
| PubChem1 = 443158
| PubChem1_Comment = (''R'')
| PubChem2 = 67179
| PubChem2_Comment = (''S'') }}
| show_ss_note =no | show_infobox_ref =no
}}
{{clear}}
: {{Q|Q410932}}, {{Q|Q27105233}}, {{Q|Q27105200}}
===Linalool by drugbox===
:index1 (''R''): skipped/unused
{{testcase table
|index_label=
|index1_label=(''R'')
|index2_label=(''S'')
|QID=Q410932
|QID1=Q27105233
|QID2=Q27105200
| IUPHAR_ligand = 2469
| CAS_number = 78-70-6
| CAS_number1 = 126-91-0
| CAS_number_Ref = {{cascite|correct|CAS}}
| CAS_number2 = 126-90-9
| CAS_number2_Ref = {{cascite|changed|CAS}}
| PubChem = 6549
| PubChem1 = 443158
| PubChem2 = 67179
}}

== Test 2 ==
:SID and CID
{{testcase table
| drug_name = ID's
| Verifiedfields = changed
| verifiedrevid = 415028406


| CAS_number_Ref = {{cascite|correct|??}}
| CAS_number = 165800-03-3

| ATC_prefix = J01
| ATC_suffix = XX08
| PubChem = 441401
| PubChemStructure=9999
| NIAID_ChemDB = 070944
| PDB_ligand = ZLD

|PubChemSubstance=10099
}}

==data page==
:{{para|data_page}} or exists, demo page = ???
{{testcase table
| drug_name = data page


| CAS_number_Ref = {{cascite|correct|??}}
| CAS_number = 165800-03-3

| data_page= [[Main page|some page]]
}}

==CAS = none ==
:{{para|CAS_number|none}}

{{testcase table
| drug_name = regular cas

| CAS_number = 165800-03-3
| CAS_number_Ref = {{cascite|correct|??}}
}}

{{testcase table
| drug_name = cas none

| CAS_number = None
| CAS_number_Ref = {{cascite|correct|??}}
}}

{{testcase table
| drug_name = cas none

| CAS_number = None
| CAS_number2 = None
| CAS_number_Ref = {{cascite|correct|??}}
}}

{{testcase table
| drug_name = cas blank

| CAS_number =
| CAS_number_Ref = {{cascite|correct|??}}
}}

==PubChem = none ==
:{{para|PubChem|none}}

{{testcase table
| drug_name = regular pubchem

| PubChem = 1234
}}

{{testcase table
| drug_name = pubchem none

| PubChem = None
}}
{{testcase table
| drug_name = pubchem2 none

| PubChem = None
| PubChem2 = none
}}

{{testcase table
| drug_name = pubchem blank

| PubChem =

}}

==ChemSpider = none ==

:{{para|ChemSpiderID|none}} does cat, and show.

{{testcase table
| drug_name = deprecated chemspider =NA

| ChemSpiderID = Na
}}

{{testcase table
| drug_name = regular chemspider

| ChemSpiderID = 1234
}}

{{testcase table
| drug_name = rgular 2

| index_label=ix0
| index2_label=ix2
| ChemSpiderID = 789
| ChemSpiderID2 = 123
}}
{{testcase table
| drug_name = Chemspider none

| ChemSpiderID = None
}}

{{testcase table
| drug_name = 2 none

| index_label=ix0
| index2_label=ix2
| ChemSpiderID = None
| ChemSpiderID2 = 123
}}
{{testcase table
| drug_name = 2 none

| index_label=ix0
| index2_label=ix2

| ChemSpiderID = None
| ChemSpiderID2 = none
}}

{{testcase table
| drug_name = chemspider blank

| ChemSpiderID =
| index_label=ix0
| index2_label=ix2

}}
[http://www.example.com link title]

==Jmol==
1. By default, the Jmol external link is fed with the {{para|SMILES}} input. So {{para|Jmol}} does not need input.

2. When {{para|Jmol|none}}, the Jmol data row is suppressed (not shown).

3. When {{para|Jmol|<some SMILES string>}}, Jmol links will show ''that'' string in 3D, no matter what {{para|SMILES}} is. (SMILES output itself is unchanged).

{{testcase table
| drug_name = 1.Jmol by smiles (default)

| smiles = O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3
}}

{{testcase table
| drug_name = 2.Jmol=none

| smiles = O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3
| Jmol = none
}}

{{testcase table
| drug_name = 3.Jmol=[[DDT]] (overwrites SMILES)

| smiles = O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3
| Jmol=Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
}}

{{testcase table
| drug_name = 4.Jmol only

| Jmol=Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
}}

===Jmol (secondary tests)===

{{testcase table
| drug_name = no input

| smiles =
}}

{{testcase table
| drug_name = Jmol=None

| smiles = O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3
| Jmol = None
}}

{{testcase table
| drug_name = SMILES2 input

| smiles2 = O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3
}}

Template:Infobox drug/testcases5 - Revision history

Sarika: Created page with "{{Testcases notice}} {{Drugbox/testcases/navbox}} ==Drugbank== :URl change 2021-01-27 :{{t links|Infobox drug/formatDrugBank/sandbox}} :{{t links|DrugBank/sandbox}} ==UNII==..."