BioLiP

PDB

BioLiP

PDB CCD ID:

A1BPD

Number of entries in BioLiP:

Chemical formula:

C16 H21 N3 O3

InChI:

InChI=1S/C16H21N3O3/c1-11(20)18-14-7-3-2-5-12(14)9-15(21)19-8-4-6-13(10-19)16(17)22/h2-3,5,7,13H,4,6,8-10H2,1H3,(H2,17,22)(H,18,20)/t13-/m0/s1

InChIKey:

CQOBSIHMSYPJCZ-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)Nc1ccccc1CC(=O)N2CCC[CH](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0	CC(=O)Nc1ccccc1CC(=O)N2CCCC(C2)C(=O)N
ACDLabs 14.52	O=C(Cc1ccccc1NC(C)=O)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0	CC(=O)Nc1ccccc1CC(=O)N2CCC[C@@H](C2)C(=O)N
CACTVS 3.385	CC(=O)Nc1ccccc1CC(=O)N2CCC[C@@H](C2)C(N)=O

Name:

(3S)-1-[(2-acetamidophenyl)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).