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BioLiP Library

PDB CCD ID: YQH
Number of entries in BioLiP: 1
Chemical formula: C16 H13 N3 O4
InChI: InChI=1S/C16H13N3O4/c1-9(20)11-3-5-12(6-4-11)19-16(22)13(7-17)15(21)14-8-18-23-10(14)2/h3-6,8,21H,1-2H3,(H,19,22)/b15-13-
InChIKey: QDFLPOTVNLFIHJ-SQFISAMPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cno1)C(=C(C#N)C(=O)Nc2ccc(cc2)C(=O)C)O
OpenEye OEToolkits 2.0.7Cc1c(cno1)/C(=C(\C#N)/C(=O)Nc2ccc(cc2)C(=O)C)/O
CACTVS 3.385CC(=O)c1ccc(NC(=O)C(C#N)=C(O)c2cnoc2C)cc1
ACDLabs 12.01Cc1oncc1C(/O)=C(\C#N)C(=O)Nc1ccc(cc1)C(C)=O
CACTVS 3.385CC(=O)c1ccc(NC(=O)/C(C#N)=C(O)/c2cnoc2C)cc1
Name:(2Z)-N-(4-acetylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
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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