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BioLiP

PDB CCD ID: 03U
Number of entries in BioLiP: 1
Chemical formula: C20 H17 F N2 O4
InChI: InChI=1S/C20H17FN2O4/c1-3-18(24)17(11-22)19(25)23-14-8-9-15(16(10-14)20(26)27-2)12-4-6-13(21)7-5-12/h4-10,24H,3H2,1-2H3,(H,23,25)/b18-17-
InChIKey: IYKUBGQVTQQVJG-ZCXUNETKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1cc(c(cc1)c2ccc(F)cc2)C(=O)OC)C(/C#N)=C(\O)CC
CACTVS 3.370CCC(/O)=C(C#N)/C(=O)Nc1ccc(c2ccc(F)cc2)c(c1)C(=O)OC
OpenEye OEToolkits 1.7.2CCC(=C(C#N)C(=O)Nc1ccc(c(c1)C(=O)OC)c2ccc(cc2)F)O
OpenEye OEToolkits 1.7.2CC/C(=C(\C#N)/C(=O)Nc1ccc(c(c1)C(=O)OC)c2ccc(cc2)F)/O
CACTVS 3.370CCC(O)=C(C#N)C(=O)Nc1ccc(c2ccc(F)cc2)c(c1)C(=O)OC
Name:methyl 4-{[(2Z)-2-cyano-3-hydroxypent-2-enoyl]amino}-4'-fluorobiphenyl-2-carboxylate
ChEMBL: CHEMBL1929435
ZINC: ZINC000101459807
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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