Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

SVQ : Summary

Code

SVQ

One-letter code

X

Molecule name

1-(4-CHLOROPHENETHYL)-2-(2-CHLOROPHENYL)-6-OXOPIPERIDINE-3-CARBOXYLIC ACID

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (2R,3R)-2-(2-chlorophenyl)-1-[2-(4-chlorophenyl)ethyl]-6-oxidanylidene-piperidine-3-carboxylic acid

Formula

C20 H19 Cl2 N O3

Formal charge

0

Molecular weight

392.276 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)[CH]1CCC(=O)N(CCc2ccc(Cl)cc2)[CH]1c3ccccc3Cl
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C2C(CCC(=O)N2CCc3ccc(cc3)Cl)C(=O)O)Cl
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1CCC(=O)N(CCc2ccc(Cl)cc2)[C@H]1c3ccccc3Cl
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)[C@H]2[C@@H](CCC(=O)N2CCc3ccc(cc3)Cl)C(=O)O)Cl

IUPAC InChI

InChI=1S/C20H19Cl2NO3/c21-14-7-5-13(6-8-14)11-12-23-18(24)10-9-16(20(25)26)19(23)15-3-1-2-4-17(15)22/h1-8,16,19H,9-12H2,(H,25,26)/t16-,19+/m1/s1

IUPAC InChI key

HVRGSGUCGHDVGY-APWZRJJASA-N
SVQ

wwPDB Information

Atom count

45 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-17

Last modified at

2015-10-16

Status

Released

Obsoleted

Not Assigned