Chemical Components in the PDB

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0MY : Summary

Code

0MY

One-letter code

X

Molecule name

N-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-chlorobenzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-chlorobenzenesulfonamide
OpenEye OEToolkits 1.7.6 N-[4-(3-azanyl-1H-indazol-5-yl)phenyl]-3-chloranyl-benzenesulfonamide

Formula

C19 H15 Cl N4 O2 S

Formal charge

0

Molecular weight

398.866 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1)S(=O)(=O)Nc4ccc(c2cc3c(cc2)nnc3N)cc4
SMILES CACTVS 3.370 Nc1n[nH]c2ccc(cc12)c3ccc(N[S](=O)(=O)c4cccc(Cl)c4)cc3
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Cl)S(=O)(=O)Nc2ccc(cc2)c3ccc4c(c3)c(n[nH]4)N
Canonical SMILES CACTVS 3.370 Nc1n[nH]c2ccc(cc12)c3ccc(N[S](=O)(=O)c4cccc(Cl)c4)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Cl)S(=O)(=O)Nc2ccc(cc2)c3ccc4c(c3)c(n[nH]4)N

IUPAC InChI

InChI=1S/C19H15ClN4O2S/c20-14-2-1-3-16(11-14)27(25,26)24-15-7-4-12(5-8-15)13-6-9-18-17(10-13)19(21)23-22-18/h1-11,24H,(H3,21,22,23)

IUPAC InChI key

AZLVHYHHBLHABI-UHFFFAOYSA-N
0MY

wwPDB Information

Atom count

42 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-09

Last modified at

2012-09-28

Status

Released

Obsoleted

Not Assigned