BioLiP

PDB

BioLiP

PDB CCD ID:

JC9

Number of entries in BioLiP:

Chemical formula:

C13 H16 Cl N O

InChI:

InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m0/s1

InChIKey:

YQEZLKZALYSWHR-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC1(CCCCC1=O)c2ccccc2Cl
CACTVS 3.385	CN[C]1(CCCCC1=O)c2ccccc2Cl
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CN[C@@]1(CCCCC1=O)c2ccccc2Cl

Name:

(2~{S})-2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one;
Esketamine

ChEMBL:

CHEMBL395091

DrugBank:

DB11823

ZINC:

ZINC000035999642

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).