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BioLiP

PDB CCD ID: C5D
Number of entries in BioLiP: 1
Chemical formula: C24 H32 F6 O3
InChI: InChI=1S/C24H32F6O3/c1-20(2)17(8-6-7-16-13-18(31)15-19(32)14-16)9-12-21(20,3)10-4-5-11-22(33,23(25,26)27)24(28,29)30/h6-8,17-19,31-33H,4,9-10,12-15H2,1-3H3/b8-6+/t17-,18-,19-,21+/m1/s1
InChIKey: PCHUQQNKOFNVDU-OSXMSNBXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1([C@@H](CC[C@]1(C)CCC#CC(C(F)(F)F)(C(F)(F)F)O)\C=C\C=C2C[C@H](C[C@@H](C2)O)O)C
CACTVS 3.341CC1(C)[C@@H](CC[C@]1(C)CCC#CC(O)(C(F)(F)F)C(F)(F)F)/C=C/C=C2/C[C@@H](O)C[C@H](O)C2
ACDLabs 10.04FC(F)(F)C(O)(C#CCCC2(C)CCC(/C=C/C=C1\CC(O)CC(O)C1)C2(C)C)C(F)(F)F
OpenEye OEToolkits 1.5.0CC1(C(CCC1(C)CCC#CC(C(F)(F)F)(C(F)(F)F)O)C=CC=C2CC(CC(C2)O)O)C
CACTVS 3.341CC1(C)[CH](CC[C]1(C)CCC#CC(O)(C(F)(F)F)C(F)(F)F)C=CC=C2C[CH](O)C[CH](O)C2
Name:(1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol
DrugBank: DB07530
ZINC: ZINC000038911928
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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