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BioLiP

PDB CCD ID: BCE
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=C(C#N)C(=O)Nc1ccc(cc1)c2ccccc2)O
ACDLabs 10.04N#C\C(=C(\O)C)C(=O)Nc2ccc(c1ccccc1)cc2
CACTVS 3.341CC(O)=C(C#N)C(=O)Nc1ccc(cc1)c2ccccc2
OpenEye OEToolkits 1.5.0C/C(=C(\C#N)/C(=O)Nc1ccc(cc1)c2ccccc2)/O
CACTVS 3.341C/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, 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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