BioLiP

PDB

BioLiP

PDB CCD ID:

A1BSC

Number of entries in BioLiP:

Chemical formula:

C15 H20 N2 O3

InChI:

InChI=1S/C15H20N2O3/c16-15(20)12-6-3-7-17(9-12)14(19)8-11-4-1-2-5-13(11)10-18/h1-2,4-5,12,18H,3,6-10H2,(H2,16,20)/t12-/m0/s1

InChIKey:

ZCVSMWFZKMVPLV-LBPRGKRZSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(Cc1ccccc1CO)N1CCCC(C1)C(N)=O
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccccc2CO
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)CC(=O)N2CCCC(C2)C(=O)N)CO
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)CC(=O)N2CCC[C@@H](C2)C(=O)N)CO
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)Cc2ccccc2CO

Name:

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