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BioLiP Library

PDB CCD ID: 6VH
Number of entries in BioLiP: 1
Chemical formula: C32 H40 F6 O4
InChI: InChI=1S/C32H40F6O4/c1-20-23(18-24(39)19-27(20)40)12-11-22-9-6-16-29(4)25(13-14-26(22)29)21(8-5-15-28(2,3)41)10-7-17-30(42,31(33,34)35)32(36,37)38/h11-12,21,24-27,39-42H,1,6,8-10,13-14,16,18-19H2,2-4H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,29-/m1/s1
InChIKey: IOHHJACKQNKBKZ-GEJQTTJQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(O)C#CC[CH](CC#CC(O)(C(F)(F)F)C(F)(F)F)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
OpenEye OEToolkits 2.0.5CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C(CC#CC(C)(C)O)CC#CC(C(F)(F)F)(C(F)(F)F)O
CACTVS 3.385CC(C)(O)C#CC[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2C(\CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C
OpenEye OEToolkits 2.0.5C[C@]12CCCC(=C/C=C\3/C[C@H](C[C@@H](C3=C)O)O)[C@@H]1CC[C@@H]2[C@H](CC#CC(C)(C)O)CC#CC(C(F)(F)F)(C(F)(F)F)O
Name:(1~{R},3~{S},5~{Z})-5-[2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(6~{R})-1,1,1-tris(fluoranyl)-10-methyl-2,10-bis(oxidanyl)-2-(trifluoromethyl)undeca-3,8-diyn-6-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
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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