BioLiP

PDB

BioLiP

PDB CCD ID:

A1B4E

Number of entries in BioLiP:

Chemical formula:

C18 H19 N3 O2

InChI:

InChI=1S/C18H19N3O2/c19-18(23)15-7-8-17(22)21(12-15)11-14-4-1-2-6-16(14)13-5-3-9-20-10-13/h1-6,9-10,15H,7-8,11-12H2,(H2,19,23)/t15-/m0/s1

InChIKey:

BENGMPPJNGGMDU-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)CN2CC(CCC2=O)C(=O)N)c3cccnc3
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)CN2C[C@H](CCC2=O)C(=O)N)c3cccnc3
CACTVS 3.385	NC(=O)[CH]1CCC(=O)N(C1)Cc2ccccc2c3cccnc3
ACDLabs 14.52	NC(=O)C1CCC(=O)N(Cc2ccccc2c2cccnc2)C1
CACTVS 3.385	NC(=O)[C@H]1CCC(=O)N(C1)Cc2ccccc2c3cccnc3

Name:

(3S)-6-oxo-1-{[(2P)-2-(pyridin-3-yl)phenyl]methyl}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).