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BioLiP

PDB CCD ID: DS4
Number of entries in BioLiP: 1
Chemical formula: C32 H31 F7 O3
InChI: InChI=1S/C32H31F7O3/c1-5-29(6-2,24-10-9-21(19(3)15-24)13-14-30(42,31(34,35)36)32(37,38)39)25-11-12-26(20(4)16-25)22-7-8-23(18-28(40)41)27(33)17-22/h7-17,42H,5-6,18H2,1-4H3,(H,40,41)/b14-13+
InChIKey: URXAORZDUZDLDK-BUHFOSPRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(CC)(c1ccc(C=CC(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c2ccc(c(C)c2)c3ccc(CC(O)=O)c(F)c3
OpenEye OEToolkits 1.7.6CCC(CC)(c1ccc(c(c1)C)C=CC(C(F)(F)F)(C(F)(F)F)O)c2ccc(c(c2)C)c3ccc(c(c3)F)CC(=O)O
ACDLabs 12.01Fc1cc(ccc1CC(=O)O)c2ccc(cc2C)C(c3ccc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)c(c3)C)(CC)CC
OpenEye OEToolkits 1.7.6CCC(CC)(c1ccc(c(c1)C)/C=C/C(C(F)(F)F)(C(F)(F)F)O)c2ccc(c(c2)C)c3ccc(c(c3)F)CC(=O)O
CACTVS 3.385CCC(CC)(c1ccc(\C=C\C(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c2ccc(c(C)c2)c3ccc(CC(O)=O)c(F)c3
Name:[3-fluoro-2'-methyl-4'-(3-{3-methyl-4-[(1E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]phenyl}pentan-3-yl)biphenyl-4-yl]acetic acid
ChEMBL: CHEMBL2348358
ZINC: ZINC000059353868
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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