BioLiP

PDB

BioLiP

PDB CCD ID:

A1BPH

Number of entries in BioLiP:

Chemical formula:

C16 H19 N3 O2

InChI:

InChI=1S/C16H19N3O2/c17-8-7-12-4-1-2-5-13(12)10-15(20)19-9-3-6-14(11-19)16(18)21/h1-2,4-5,14H,3,6-7,9-11H2,(H2,18,21)/t14-/m0/s1

InChIKey:

SPTOPDLRNCGQBI-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccccc2CC#N
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)CC#N)CC(=O)N2CCCC(C2)C(=O)N
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)CC#N)CC(=O)N2CCC[C@@H](C2)C(=O)N
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)Cc2ccccc2CC#N
ACDLabs 14.52	O=C(Cc1ccccc1CC#N)N1CCCC(C1)C(N)=O

Name:

(3S)-1-{[2-(cyanomethyl)phenyl]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).