BioLiP

PDB

BioLiP

PDB CCD ID:

A1B4F

Number of entries in BioLiP:

Chemical formula:

C14 H18 N2 O2

InChI:

InChI=1S/C14H18N2O2/c1-10-3-2-4-11(7-10)8-16-9-12(14(15)18)5-6-13(16)17/h2-4,7,12H,5-6,8-9H2,1H3,(H2,15,18)/t12-/m0/s1

InChIKey:

UGHGVHZNFADSPL-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cccc(CN2C[CH](CCC2=O)C(N)=O)c1
OpenEye OEToolkits 3.1.0.0	Cc1cccc(c1)CN2CC(CCC2=O)C(=O)N
CACTVS 3.385	Cc1cccc(CN2C[C@H](CCC2=O)C(N)=O)c1
ACDLabs 14.52	NC(=O)C1CCC(=O)N(Cc2cc(C)ccc2)C1
OpenEye OEToolkits 3.1.0.0	Cc1cccc(c1)CN2C[C@H](CCC2=O)C(=O)N

Name:

(3S)-1-[(3-methylphenyl)methyl]-6-oxopiperidine-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).