Chemical Components in the PDB

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9E1 : Summary

Code

9E1

One-letter code

X

Molecule name

2-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-5-sulfamoylbenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-5-sulfamoylbenzamide
OpenEye OEToolkits 2.0.6 2-methoxy-~{N}-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]-5-sulfamoyl-benzamide

Formula

C18 H20 N6 O4 S

Formal charge

0

Molecular weight

416.454 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1ncn(C(C)C)c1c3cccc(NC(=O)c2cc(ccc2OC)S(=O)(=O)N)n3
SMILES CACTVS 3.385 COc1ccc(cc1C(=O)Nc2cccc(n2)c3nncn3C(C)C)[S](N)(=O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(C)n1cnnc1c2cccc(n2)NC(=O)c3cc(ccc3OC)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 COc1ccc(cc1C(=O)Nc2cccc(n2)c3nncn3C(C)C)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)n1cnnc1c2cccc(n2)NC(=O)c3cc(ccc3OC)S(=O)(=O)N

IUPAC InChI

InChI=1S/C18H20N6O4S/c1-11(2)24-10-20-23-17(24)14-5-4-6-16(21-14)22-18(25)13-9-12(29(19,26)27)7-8-15(13)28-3/h4-11H,1-3H3,(H2,19,26,27)(H,21,22,25)

IUPAC InChI key

SWXPUZFQTICUQC-UHFFFAOYSA-N
9E1

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-21

Last modified at

2018-01-12

Status

Released

Obsoleted

Not Assigned