BioLiP

PDB

BioLiP

PDB CCD ID:

RMM

Number of entries in BioLiP:

Chemical formula:

C13 H10 N4 O

InChI:

InChI=1S/C13H10N4O/c14-6-11(13(15)18)5-9-2-1-3-10(4-9)12-7-16-17-8-12/h1-5,7-8H,(H2,15,18)(H,16,17)/b11-5+

InChIKey:

YCZXMEXRJXFIIS-VZUCSPMQSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N#C/C(C(=O)N)=C\c1cccc(c1)c2cnnc2
CACTVS 3.385	NC(=O)C(=Cc1cccc(c1)c2c[nH]nc2)C#N
CACTVS 3.385	NC(=O)C(=C/c1cccc(c1)c2c[nH]nc2)/C#N
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)c2c[nH]nc2)C=C(C#N)C(=O)N
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)c2c[nH]nc2)/C=C(\C#N)/C(=O)N

Name:

(2E)-2-cyano-3-[3-(1H-pyrazol-4-yl)phenyl]prop-2-enamide

ZINC:

ZINC000224396132

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).