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BioLiP Library

PDB CCD ID: 81O
Number of entries in BioLiP: 2
Chemical formula: C27 H26 F4 N2 O4
InChI: InChI=1S/C27H26F4N2O4/c1-4-5-10-37-23-9-6-17(24-15(2)21(26(35)36)14-32-16(24)3)11-18(23)13-33-25(34)20-8-7-19(12-22(20)28)27(29,30)31/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,33,34)(H,35,36)
InChIKey: UNUJRJCEJXKUFP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)c3c(c(cnc3C)C(=O)O)C
CACTVS 3.385CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)c3c(C)ncc(C(O)=O)c3C
Name:5-[4-butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid
ChEMBL: CHEMBL1254756
ZINC: ZINC000064466848
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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