Chemical Components in the PDB

pdbe.org/chem
spacer

0MX : Summary

Code

0MX

One-letter code

X

Molecule name

N-[5-(4-{[(3-chlorophenyl)sulfonyl]amino}phenyl)-1H-indazol-3-yl]furan-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[5-(4-{[(3-chlorophenyl)sulfonyl]amino}phenyl)-1H-indazol-3-yl]furan-2-carboxamide
OpenEye OEToolkits 1.7.6 N-[5-[4-[(3-chlorophenyl)sulfonylamino]phenyl]-1H-indazol-3-yl]furan-2-carboxamide

Formula

C24 H17 Cl N4 O4 S

Formal charge

0

Molecular weight

492.934 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc3nnc4ccc(c2ccc(NS(=O)(=O)c1cccc(Cl)c1)cc2)cc34)c5occc5
SMILES CACTVS 3.370 Clc1cccc(c1)[S](=O)(=O)Nc2ccc(cc2)c3ccc4[nH]nc(NC(=O)c5occc5)c4c3
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Cl)S(=O)(=O)Nc2ccc(cc2)c3ccc4c(c3)c(n[nH]4)NC(=O)c5ccco5
Canonical SMILES CACTVS 3.370 Clc1cccc(c1)[S](=O)(=O)Nc2ccc(cc2)c3ccc4[nH]nc(NC(=O)c5occc5)c4c3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Cl)S(=O)(=O)Nc2ccc(cc2)c3ccc4c(c3)c(n[nH]4)NC(=O)c5ccco5

IUPAC InChI

InChI=1S/C24H17ClN4O4S/c25-17-3-1-4-19(14-17)34(31,32)29-18-9-6-15(7-10-18)16-8-11-21-20(13-16)23(28-27-21)26-24(30)22-5-2-12-33-22/h1-14,29H,(H2,26,27,28,30)

IUPAC InChI key

LBIIPAPYSBCHHH-UHFFFAOYSA-N
0MX

wwPDB Information

Atom count

51 (34 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