Chemical Components in the PDB

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WSI : Summary

Code

WSI

One-letter code

X

Molecule name

2-[[3-[(4-chlorophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[[3-[(4-chlorophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid

Formula

C20 H15 Cl N2 O5 S

Formal charge

0

Molecular weight

430.862 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1ccccc1N[S](=O)(=O)c2cccc(c2)C(=O)Nc3ccc(Cl)cc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)C(=O)O)NS(=O)(=O)c2cccc(c2)C(=O)Nc3ccc(cc3)Cl
Canonical SMILES CACTVS 3.385 OC(=O)c1ccccc1N[S](=O)(=O)c2cccc(c2)C(=O)Nc3ccc(Cl)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)C(=O)O)NS(=O)(=O)c2cccc(c2)C(=O)Nc3ccc(cc3)Cl

IUPAC InChI

InChI=1S/C20H15ClN2O5S/c21-14-8-10-15(11-9-14)22-19(24)13-4-3-5-16(12-13)29(27,28)23-18-7-2-1-6-17(18)20(25)26/h1-12,23H,(H,22,24)(H,25,26)

IUPAC InChI key

VFTDTUYAXCTQQQ-UHFFFAOYSA-N
WSI

wwPDB Information

Atom count

44 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-17

Last modified at

2024-03-01

Status

Released

Obsoleted

Not Assigned