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BioLiP

PDB CCD ID: MD7
Number of entries in BioLiP: 1
Chemical formula: C19 H16 N2 O2
InChI: InChI=1S/C19H16N2O2/c20-12-17(18(22)15-6-7-15)19(23)21-16-10-8-14(9-11-16)13-4-2-1-3-5-13/h1-5,8-11,15,22H,6-7H2,(H,21,23)/b18-17-
InChIKey: CAGGGMPTWTUYHZ-ZCXUNETKSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(C(\C#N)=C(/O)C1CC1)Nc3ccc(c2ccccc2)cc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc(cc2)NC(=O)C(=C(C3CC3)O)C#N
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc(cc2)NC(=O)/C(=C(/C3CC3)\O)/C#N
CACTVS 3.341OC(C1CC1)=C(C#N)C(=O)Nc2ccc(cc2)c3ccccc3
CACTVS 3.341OC(/C1CC1)=C(/C#N)C(=O)Nc2ccc(cc2)c3ccccc3
Name:(2Z)-N-biphenyl-4-yl-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide;
N-(Biphenyl-4-yl)-2-cyano-3-cyclopropyl-3-hydroxyacrylamide
ChEMBL: CHEMBL142996
DrugBank: DB08169
ZINC: ZINC000100036435
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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