Chemical Components in the PDB

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J6H : Summary

Code

J6H

One-letter code

X

Molecule name

(3~{S})-3-(4-chlorophenyl)-3-(2-oxidanylidene-1~{H}-pyridin-4-yl)propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{S})-3-(4-chlorophenyl)-3-(2-oxidanylidene-1~{H}-pyridin-4-yl)propanoic acid

Formula

C14 H12 Cl N O3

Formal charge

0

Molecular weight

277.703 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)C[CH](c1ccc(Cl)cc1)C2=CC(=O)NC=C2
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(CC(=O)O)C2=CC(=O)NC=C2)Cl
Canonical SMILES CACTVS 3.385 OC(=O)C[C@@H](c1ccc(Cl)cc1)C2=CC(=O)NC=C2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1[C@H](CC(=O)O)C2=CC(=O)NC=C2)Cl

IUPAC InChI

InChI=1S/C14H12ClNO3/c15-11-3-1-9(2-4-11)12(8-14(18)19)10-5-6-16-13(17)7-10/h1-7,12H,8H2,(H,16,17)(H,18,19)/t12-/m0/s1

IUPAC InChI key

RZFNRBHPNHJUJR-LBPRGKRZSA-N
J6H

wwPDB Information

Atom count

31 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-07

Last modified at

2019-04-19

Status

Released

Obsoleted

Not Assigned