BioLiP

PDB

BioLiP

PDB CCD ID:

5CJ

Number of entries in BioLiP:

Chemical formula:

C16 H19 F3 O2

InChI:

InChI=1S/C16H19F3O2/c1-16-5-4-8(6-9(16)2-3-12(16)20)10-7-11(17)15(21)14(19)13(10)18/h7-9,12,20-21H,2-6H2,1H3/t8-,9+,12-,16-/m0/s1

InChIKey:

YBEWPYOAFFTAGI-YFESCLGYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C]12CC[CH](C[CH]1CC[CH]2O)c3cc(F)c(O)c(F)c3F
OpenEye OEToolkits 1.9.2	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3cc(c(c(c3F)F)O)F
ACDLabs 12.01	CC32CCC(c1cc(c(O)c(F)c1F)F)CC3CCC2O
OpenEye OEToolkits 1.9.2	CC12CCC(CC1CCC2O)c3cc(c(c(c3F)F)O)F
CACTVS 3.385	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3cc(F)c(O)c(F)c3F

Name:

(1S,3aR,5S,7aS)-7a-methyl-5-(2,3,5-trifluoro-4-hydroxyphenyl)octahydro-1H-inden-1-ol

ChEMBL:

CHEMBL1651145

ZINC:

ZINC000066102049

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).