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BioLiP

PDB CCD ID: A26
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C/C(=C(\C#N)/C(=O)Nc1ccc(cc1)C(F)(F)F)/O
CACTVS 3.370CC(O)=C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
CACTVS 3.370CC(/O)=C(C#N)/C(=O)Nc1ccc(cc1)C(F)(F)F
ACDLabs 12.01O=C(Nc1ccc(cc1)C(F)(F)F)C(/C#N)=C(\O)C
OpenEye OEToolkits 1.7.6CC(=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, Peter L 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).

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