BioLiP

PDB

BioLiP

PDB CCD ID:

A26

Number of entries in BioLiP:

Chemical formula:

C12 H9 F3 N2 O2

InChI:

InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-

InChIKey:

UTNUDOFZCWSZMS-YFHOEESVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C/C(=C(\C#N)/C(=O)Nc1ccc(cc1)C(F)(F)F)/O
CACTVS 3.370	CC(O)=C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
CACTVS 3.370	CC(/O)=C(C#N)/C(=O)Nc1ccc(cc1)C(F)(F)F
ACDLabs 12.01	O=C(Nc1ccc(cc1)C(F)(F)F)C(/C#N)=C(\O)C
OpenEye OEToolkits 1.7.6	CC(=C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F)O

Name:

(2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;
ANTIPROLIFERATIVE AGENT A771726

ChEMBL:

CHEMBL973

DrugBank:

DB08880

ZINC:

ZINC000013512456

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).