Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

QA0 : Summary

Code

QA0

One-letter code

X

Molecule name

5-(4-chlorophenyl)-3-[(4-phenylphenyl)sulfonylamino]phthalic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-(4-chlorophenyl)-3-[(4-phenylphenyl)sulfonylamino]phthalic acid

Formula

C26 H18 Cl N O6 S

Formal charge

0

Molecular weight

507.942 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1cc(cc(N[S](=O)(=O)c2ccc(cc2)c3ccccc3)c1C(O)=O)c4ccc(Cl)cc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2ccc(cc2)S(=O)(=O)Nc3cc(cc(c3C(=O)O)C(=O)O)c4ccc(cc4)Cl
Canonical SMILES CACTVS 3.385 OC(=O)c1cc(cc(N[S](=O)(=O)c2ccc(cc2)c3ccccc3)c1C(O)=O)c4ccc(Cl)cc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2ccc(cc2)S(=O)(=O)Nc3cc(cc(c3C(=O)O)C(=O)O)c4ccc(cc4)Cl

IUPAC InChI

InChI=1S/C26H18ClNO6S/c27-20-10-6-18(7-11-20)19-14-22(25(29)30)24(26(31)32)23(15-19)28-35(33,34)21-12-8-17(9-13-21)16-4-2-1-3-5-16/h1-15,28H,(H,29,30)(H,31,32)

IUPAC InChI key

YTJHZNUCWYZRPQ-UHFFFAOYSA-N
QA0

wwPDB Information

Atom count

53 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-28

Last modified at

2024-03-22

Status

Released

Obsoleted

Not Assigned