BioLiP

PDB

BioLiP

PDB CCD ID:

A1BRE

Number of entries in BioLiP:

Chemical formula:

C14 H19 N3 O2

InChI:

InChI=1S/C14H19N3O2/c1-10-4-2-6-12(8-10)16-14(19)17-7-3-5-11(9-17)13(15)18/h2,4,6,8,11H,3,5,7,9H2,1H3,(H2,15,18)(H,16,19)/t11-/m0/s1

InChIKey:

PUSSAGYROFRULS-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cccc(NC(=O)N2CCC[CH](C2)C(N)=O)c1
OpenEye OEToolkits 3.1.0.0	Cc1cccc(c1)NC(=O)N2CCC[C@@H](C2)C(=O)N
ACDLabs 14.52	O=C(Nc1cc(C)ccc1)N1CCCC(C1)C(N)=O
CACTVS 3.385	Cc1cccc(NC(=O)N2CCC[C@@H](C2)C(N)=O)c1
OpenEye OEToolkits 3.1.0.0	Cc1cccc(c1)NC(=O)N2CCCC(C2)C(=O)N

Name:

(3S)-N~1~-(3-methylphenyl)piperidine-1,3-dicarboxamide

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).