Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

GOB : Summary

Code

GOB

One-letter code

X

Molecule name

4-({5-[(4-aminophenyl)(phenyl)sulfamoyl]-2,4-dimethoxyphenyl}amino)-4-oxobutanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-({5-[(4-aminophenyl)(phenyl)sulfamoyl]-2,4-dimethoxyphenyl}amino)-4-oxobutanoic acid
OpenEye OEToolkits 1.7.2 4-[[5-[(4-aminophenyl)-phenyl-sulfamoyl]-2,4-dimethoxy-phenyl]amino]-4-oxidanylidene-butanoic acid

Formula

C24 H25 N3 O7 S

Formal charge

0

Molecular weight

499.536 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N(c1ccccc1)c2ccc(N)cc2)c3cc(c(OC)cc3OC)NC(=O)CCC(=O)O
SMILES CACTVS 3.370 COc1cc(OC)c(cc1NC(=O)CCC(O)=O)[S](=O)(=O)N(c2ccccc2)c3ccc(N)cc3
SMILES OpenEye OEToolkits 1.7.2 COc1cc(c(cc1NC(=O)CCC(=O)O)S(=O)(=O)N(c2ccccc2)c3ccc(cc3)N)OC
Canonical SMILES CACTVS 3.370 COc1cc(OC)c(cc1NC(=O)CCC(O)=O)[S](=O)(=O)N(c2ccccc2)c3ccc(N)cc3
Canonical SMILES OpenEye OEToolkits 1.7.2 COc1cc(c(cc1NC(=O)CCC(=O)O)S(=O)(=O)N(c2ccccc2)c3ccc(cc3)N)OC

IUPAC InChI

InChI=1S/C24H25N3O7S/c1-33-20-15-21(34-2)22(14-19(20)26-23(28)12-13-24(29)30)35(31,32)27(17-6-4-3-5-7-17)18-10-8-16(25)9-11-18/h3-11,14-15H,12-13,25H2,1-2H3,(H,26,28)(H,29,30)

IUPAC InChI key

LOWPPNMRMWEKTJ-UHFFFAOYSA-N
GOB

wwPDB Information

Atom count

60 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-10-05

Last modified at

2011-10-14

Status

Released

Obsoleted

Not Assigned