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BioLiP

PDB CCD ID: MDY
Number of entries in BioLiP: 1
Chemical formula: C18 H15 Cl N2 O3
InChI: InChI=1S/C18H15ClN2O3/c1-11(22)14(10-20)18(23)21-16-8-7-12(9-15(16)19)13-5-3-4-6-17(13)24-2/h3-9,22H,1-2H3,(H,21,23)/b14-11-
InChIKey: YUDQXOMZBLEWBH-KAMYIIQDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccccc1c2ccc(NC(=O)\C(C#N)=C(\C)O)c(Cl)c2
ACDLabs 10.04Clc1cc(ccc1NC(=O)C(/C#N)=C(\O)C)c2ccccc2OC
OpenEye OEToolkits 1.5.0CC(=C(C#N)C(=O)Nc1ccc(cc1Cl)c2ccccc2OC)O
OpenEye OEToolkits 1.5.0C/C(=C(\C#N)/C(=O)Nc1ccc(cc1Cl)c2ccccc2OC)/O
CACTVS 3.341COc1ccccc1c2ccc(NC(=O)C(C#N)=C(C)O)c(Cl)c2
Name:(2Z)-N-(3-chloro-2'-methoxybiphenyl-4-yl)-2-cyano-3-hydroxybut-2-enamide
ChEMBL: CHEMBL483161
DrugBank: DB08172
ZINC: ZINC000100036440
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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