BioLiP

PDB

BioLiP

PDB CCD ID:

BCE

Number of entries in BioLiP:

Chemical formula:

C17 H14 N2 O2

InChI:

InChI=1S/C17H14N2O2/c1-12(20)16(11-18)17(21)19-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,20H,1H3,(H,19,21)/b16-12-

InChIKey:

MUVPBAIVOHJDOC-VBKFSLOCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(=C(C#N)C(=O)Nc1ccc(cc1)c2ccccc2)O
ACDLabs 10.04	N#C\C(=C(\O)C)C(=O)Nc2ccc(c1ccccc1)cc2
CACTVS 3.341	CC(O)=C(C#N)C(=O)Nc1ccc(cc1)c2ccccc2
OpenEye OEToolkits 1.5.0	C/C(=C(\C#N)/C(=O)Nc1ccc(cc1)c2ccccc2)/O
CACTVS 3.341	C/C(O)=C(C#N)/C(=O)Nc1ccc(cc1)c2ccccc2

Name:

(2Z)-N-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide

ChEMBL:

CHEMBL519160

DrugBank:

DB07443

ZINC:

ZINC000100035523

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).