BioLiP

PDB

BioLiP

PDB CCD ID:

A1B4I

Number of entries in BioLiP:

Chemical formula:

C13 H15 Cl N2 O2

InChI:

InChI=1S/C13H15ClN2O2/c14-11-3-1-2-9(6-11)7-16-8-10(13(15)18)4-5-12(16)17/h1-3,6,10H,4-5,7-8H2,(H2,15,18)/t10-/m0/s1

InChIKey:

XCIJOFUOZLCWIY-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(cc(c1)Cl)CN2CC(CCC2=O)C(=O)N
OpenEye OEToolkits 3.1.0.0	c1cc(cc(c1)Cl)CN2C[C@H](CCC2=O)C(=O)N
CACTVS 3.385	NC(=O)[C@H]1CCC(=O)N(C1)Cc2cccc(Cl)c2
ACDLabs 14.52	NC(=O)C1CCC(=O)N(Cc2cc(Cl)ccc2)C1
CACTVS 3.385	NC(=O)[CH]1CCC(=O)N(C1)Cc2cccc(Cl)c2

Name:

(3S)-1-[(3-chlorophenyl)methyl]-6-oxopiperidine-3-carboxamide

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).