BioLiP

PDB

BioLiP

PDB CCD ID:

A1B5L

Number of entries in BioLiP:

Chemical formula:

C14 H16 N4 O2

InChI:

InChI=1S/C14H16N4O2/c15-8-12-5-1-4-11(17-12)7-13(19)18-6-2-3-10(9-18)14(16)20/h1,4-5,10H,2-3,6-7,9H2,(H2,16,20)/t10-/m0/s1

InChIKey:

SLDWUJQMGFUKGI-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(nc(c1)C#N)CC(=O)N2CCC[C@@H](C2)C(=O)N
OpenEye OEToolkits 3.1.0.0	c1cc(nc(c1)C#N)CC(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc(n2)C#N
ACDLabs 14.52	O=C(Cc1cccc(C#N)n1)N1CCCC(C1)C(N)=O
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccc(n2)C#N

Name:

(3S)-1-[(6-cyanopyridin-2-yl)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).