BioLiP

PDB

BioLiP

PDB CCD ID:

1L7

Number of entries in BioLiP:

Chemical formula:

C16 H13 N3 O

InChI:

InChI=1S/C16H13N3O/c17-11-15(10-13-6-8-18-9-7-13)16(20)19-12-14-4-2-1-3-5-14/h1-10H,12H2,(H,19,20)/b15-10+

InChIKey:

JGNYTGFSGUFNSH-XNTDXEJSSA-N

SMILES:

Software	SMILES
CACTVS 3.370	O=C(NCc1ccccc1)C(=Cc2ccncc2)C#N
OpenEye OEToolkits 1.7.6	c1ccc(cc1)CNC(=O)/C(=C/c2ccncc2)/C#N
ACDLabs 12.01	N#C/C(C(=O)NCc1ccccc1)=C\c2ccncc2
OpenEye OEToolkits 1.7.6	c1ccc(cc1)CNC(=O)C(=Cc2ccncc2)C#N
CACTVS 3.370	O=C(NCc1ccccc1)/C(=C/c2ccncc2)C#N

Name:

(2E)-N-benzyl-2-cyano-3-(pyridin-4-yl)prop-2-enamide

ZINC:

ZINC000001001398

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).