BioLiP

PDB

BioLiP

PDB CCD ID:

XDO

Number of entries in BioLiP:

Chemical formula:

C27 H30 F6 O3

InChI:

InChI=1S/C27H30F6O3/c1-17-19(15-20(34)16-22(17)35)9-8-18-7-6-12-24(3)21(18)10-14-23(24,2)11-4-5-13-25(36,26(28,29)30)27(31,32)33/h8-9,20-22,34-36H,1,6-7,10,12,14-16H2,2-3H3/b18-8+,19-9-/t20-,21+,22+,23+,24+/m1/s1

InChIKey:

MVLLQZOKYYYEBT-ZUDXOIQDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)C#CC#CC(C(F)(F)F)(C(F)(F)F)O
OpenEye OEToolkits 2.0.7	C[C@@]1(CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)C#CC#CC(C(F)(F)F)(C(F)(F)F)O
CACTVS 3.385	C[C]1(CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C)C#CC#CC(O)(C(F)(F)F)C(F)(F)F
CACTVS 3.385	C[C@@]1(CC[C@H]2C(/CCC[C@]12C)=C/C=C\3C[C@@H](O)C[C@H](O)C\3=C)C#CC#CC(O)(C(F)(F)F)C(F)(F)F

Name:

(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-[6,6,6-tris(fluoranyl)-5-oxidanyl-5-(trifluoromethyl)hexa-1,3-diynyl]-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol;
Xe4MeCF3 analog

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).