BioLiP

PDB

BioLiP

PDB CCD ID:

A1BRR

Number of entries in BioLiP:

Chemical formula:

C16 H22 N2 O3

InChI:

InChI=1S/C16H22N2O3/c1-21-11-14-6-3-2-5-12(14)9-15(19)18-8-4-7-13(10-18)16(17)20/h2-3,5-6,13H,4,7-11H2,1H3,(H2,17,20)/t13-/m0/s1

InChIKey:

GQZCOZOYCMVRCF-ZDUSSCGKSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(Cc1ccccc1COC)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0	COCc1ccccc1CC(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385	COCc1ccccc1CC(=O)N2CCC[CH](C2)C(N)=O
CACTVS 3.385	COCc1ccccc1CC(=O)N2CCC[C@@H](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0	COCc1ccccc1CC(=O)N2CCC[C@@H](C2)C(=O)N

Name:

(3S)-1-{[2-(methoxymethyl)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).