Chemical Components in the PDB

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H7G : Summary

Code

H7G

One-letter code

X

Molecule name

(3-{[(3-chloro-2-hydroxyphenyl)sulfonyl]amino}phenyl)acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3-{[(3-chloro-2-hydroxyphenyl)sulfonyl]amino}phenyl)acetic acid
OpenEye OEToolkits 2.0.6 2-[3-[(3-chloranyl-2-oxidanyl-phenyl)sulfonylamino]phenyl]ethanoic acid

Formula

C14 H12 Cl N O5 S

Formal charge

0

Molecular weight

341.767 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(c(O)c(cc1)Cl)S(Nc2cc(CC(=O)O)ccc2)(=O)=O
SMILES CACTVS 3.385 OC(=O)Cc1cccc(N[S](=O)(=O)c2cccc(Cl)c2O)c1
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)NS(=O)(=O)c2cccc(c2O)Cl)CC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)Cc1cccc(N[S](=O)(=O)c2cccc(Cl)c2O)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)NS(=O)(=O)c2cccc(c2O)Cl)CC(=O)O

IUPAC InChI

InChI=1S/C14H12ClNO5S/c15-11-5-2-6-12(14(11)19)22(20,21)16-10-4-1-3-9(7-10)8-13(17)18/h1-7,16,19H,8H2,(H,17,18)

IUPAC InChI key

KIHNFFHPSDCHNU-UHFFFAOYSA-N
H7G

wwPDB Information

Atom count

34 (22 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