Chemical Components in the PDB

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N92 : Summary

Code

N92

One-letter code

X

Molecule name

4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxidanyl-benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxidanyl-benzoic acid

Formula

C16 H11 Cl N2 O3 S

Formal charge

0

Molecular weight

346.788 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1ccc(Nc2scc(n2)c3ccc(Cl)cc3)cc1O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2csc(n2)Nc3ccc(c(c3)O)C(=O)O)Cl
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(Nc2scc(n2)c3ccc(Cl)cc3)cc1O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2csc(n2)Nc3ccc(c(c3)O)C(=O)O)Cl

IUPAC InChI

InChI=1S/C16H11ClN2O3S/c17-10-3-1-9(2-4-10)13-8-23-16(19-13)18-11-5-6-12(15(21)22)14(20)7-11/h1-8,20H,(H,18,19)(H,21,22)

IUPAC InChI key

NSPLXNBEHSXYHJ-UHFFFAOYSA-N
N92

wwPDB Information

Atom count

34 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-18

Last modified at

2020-07-03

Status

Released

Obsoleted

Not Assigned