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BioLiP

PDB CCD ID: CIH
Number of entries in BioLiP: 1
Chemical formula: C17 H12 Cl2 N2 O2
InChI: InChI=1S/C17H12Cl2N2O2/c1-10(22)14(9-20)17(23)21-11-6-7-13(16(19)8-11)12-4-2-3-5-15(12)18/h2-8,22H,1H3,(H,21,23)/b14-10-
InChIKey: DDSLONVJHZPSBB-UVTDQMKNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=C(C#N)C(=O)Nc1ccc(c(c1)Cl)c2ccccc2Cl)O
CACTVS 3.341CC(O)=C(C#N)C(=O)Nc1ccc(c(Cl)c1)c2ccccc2Cl
ACDLabs 10.04Clc2cc(ccc2c1c(Cl)cccc1)NC(=O)C(/C#N)=C(\O)C
OpenEye OEToolkits 1.5.0C/C(=C(\C#N)/C(=O)Nc1ccc(c(c1)Cl)c2ccccc2Cl)/O
CACTVS 3.341C/C(O)=C(C#N)/C(=O)Nc1ccc(c(Cl)c1)c2ccccc2Cl
Name:(2Z)-2-cyano-N-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybut-2-enamide
ChEMBL: CHEMBL484780
DrugBank: DB07559
ZINC: ZINC000100035641
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)(download the PDF file).
  • 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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