BioLiP

PDB

BioLiP

PDB CCD ID:

A1BR1

Number of entries in BioLiP:

Chemical formula:

C15 H18 N4 O2

InChI:

InChI=1S/C15H18N4O2/c16-7-6-11-3-1-5-13(9-11)18-15(21)19-8-2-4-12(10-19)14(17)20/h1,3,5,9,12H,2,4,6,8,10H2,(H2,17,20)(H,18,21)/t12-/m0/s1

InChIKey:

UDNDCMKCZBQOCR-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)Nc2cccc(CC#N)c2
OpenEye OEToolkits 3.1.0.0	c1cc(cc(c1)NC(=O)N2CCCC(C2)C(=O)N)CC#N
OpenEye OEToolkits 3.1.0.0	c1cc(cc(c1)NC(=O)N2CCC[C@@H](C2)C(=O)N)CC#N
ACDLabs 14.52	O=C(Nc1cc(CC#N)ccc1)N1CCCC(C1)C(N)=O
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Nc2cccc(CC#N)c2

Name:

(3S)-N~1~-[3-(cyanomethyl)phenyl]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).