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A90 : Summary

Code

A90

One-letter code

X

Molecule name

2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]ethanoic acid

Formula

C16 H16 Cl N O4 S

Formal charge

0

Molecular weight

353.821 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)Cc1ccc(CCN[S](=O)(=O)c2ccc(Cl)cc2)cc1
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CCNS(=O)(=O)c2ccc(cc2)Cl)CC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)Cc1ccc(CCN[S](=O)(=O)c2ccc(Cl)cc2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CCNS(=O)(=O)c2ccc(cc2)Cl)CC(=O)O

IUPAC InChI

InChI=1S/C16H16ClNO4S/c17-14-5-7-15(8-6-14)23(21,22)18-10-9-12-1-3-13(4-2-12)11-16(19)20/h1-8,18H,9-11H2,(H,19,20)

IUPAC InChI key

IULOBWFWYDMECP-UHFFFAOYSA-N
A90

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-23

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned