BioLiP

PDB

BioLiP

PDB CCD ID:

A1B1B

Number of entries in BioLiP:

Chemical formula:

C15 H19 Cl N2 O3

InChI:

InChI=1S/C15H19ClN2O3/c1-21-13-6-2-5-12(16)11(13)8-14(19)18-7-3-4-10(9-18)15(17)20/h2,5-6,10H,3-4,7-9H2,1H3,(H2,17,20)/t10-/m0/s1

InChIKey:

NHPQEFHMDYOTOA-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	COc1cccc(c1CC(=O)N2CCCC(C2)C(=O)N)Cl
CACTVS 3.385	COc1cccc(Cl)c1CC(=O)N2CCC[CH](C2)C(N)=O
CACTVS 3.385	COc1cccc(Cl)c1CC(=O)N2CCC[C@H](C2)C(N)=O
ACDLabs 14.52	O=C(Cc1c(OC)cccc1Cl)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0	COc1cccc(c1CC(=O)N2CCC[C@H](C2)C(=O)N)Cl

Name:

(3S)-1-[(2-chloro-6-methoxyphenyl)acetyl]piperidine-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).