Chemical Components in the PDB

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468 : Summary

Code

468

One-letter code

X

Molecule name

(3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S)-N-(3-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
OpenEye OEToolkits 1.5.0 (3S)-N-(3-chloro-2-methyl-phenyl)-1-cyclohexyl-5-oxo-pyrrolidine-3-carboxamide

Formula

C18 H23 Cl N2 O2

Formal charge

0

Molecular weight

334.84 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cccc(c1C)NC(=O)C3CC(=O)N(C2CCCCC2)C3
SMILES CACTVS 3.341 Cc1c(Cl)cccc1NC(=O)[CH]2CN(C3CCCCC3)C(=O)C2
SMILES OpenEye OEToolkits 1.5.0 Cc1c(cccc1Cl)NC(=O)C2CC(=O)N(C2)C3CCCCC3
Canonical SMILES CACTVS 3.341 Cc1c(Cl)cccc1NC(=O)[C@@H]2CN(C3CCCCC3)C(=O)C2
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(cccc1Cl)NC(=O)[C@H]2CC(=O)N(C2)C3CCCCC3

IUPAC InChI

InChI=1S/C18H23ClN2O2/c1-12-15(19)8-5-9-16(12)20-18(23)13-10-17(22)21(11-13)14-6-3-2-4-7-14/h5,8-9,13-14H,2-4,6-7,10-11H2,1H3,(H,20,23)/t13-/m0/s1

IUPAC InChI key

NJNMAZNXKKBTPS-ZDUSSCGKSA-N
468

wwPDB Information

Atom count

46 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-06-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned