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H7M : Summary

Code

H7M

One-letter code

X

Molecule name

3-chloro-2-hydroxy-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl}benzene-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-chloro-2-hydroxy-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl}benzene-1-sulfonamide
OpenEye OEToolkits 2.0.6 3-chloranyl-~{N}-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-oxidanyl-benzenesulfonamide

Formula

C15 H13 Cl N4 O3 S2

Formal charge

0

Molecular weight

396.872 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2cc(c(NS(c1c(c(ccc1)Cl)O)(=O)=O)cc2)Sc3n(C)cnn3
SMILES CACTVS 3.385 Cn1cnnc1Sc2ccccc2N[S](=O)(=O)c3cccc(Cl)c3O
SMILES OpenEye OEToolkits 2.0.6 Cn1cnnc1Sc2ccccc2NS(=O)(=O)c3cccc(c3O)Cl
Canonical SMILES CACTVS 3.385 Cn1cnnc1Sc2ccccc2N[S](=O)(=O)c3cccc(Cl)c3O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1cnnc1Sc2ccccc2NS(=O)(=O)c3cccc(c3O)Cl

IUPAC InChI

InChI=1S/C15H13ClN4O3S2/c1-20-9-17-18-15(20)24-12-7-3-2-6-11(12)19-25(22,23)13-8-4-5-10(16)14(13)21/h2-9,19,21H,1H3

IUPAC InChI key

DNTLDOPFKLUBET-UHFFFAOYSA-N
H7M

wwPDB Information

Atom count

38 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-11

Last modified at

2018-06-29

Status

Released

Obsoleted

Not Assigned