BioLiP

PDB

BioLiP

PDB CCD ID:

6WU

Number of entries in BioLiP:

Chemical formula:

C16 H18 F2 O2

InChI:

InChI=1S/C16H18F2O2/c1-16-5-4-9(6-10(16)2-3-15(16)20)11-7-13(18)14(19)8-12(11)17/h4,7-8,10,15,19-20H,2-3,5-6H2,1H3/t10-,15+,16+/m1/s1

InChIKey:

IDSMMMGNALFBJL-VFVAKGGASA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C]12CC=C(C[CH]1CC[CH]2O)c3cc(F)c(O)cc3F
OpenEye OEToolkits 2.0.5	CC12CC=C(CC1CCC2O)c3cc(c(cc3F)O)F
OpenEye OEToolkits 2.0.5	C[C@]12CC=C(C[C@H]1CC[C@@H]2O)c3cc(c(cc3F)O)F
CACTVS 3.385	C[C@]12CC=C(C[C@H]1CC[C@@H]2O)c3cc(F)c(O)cc3F

Name:

(1~{S},3~{a}~{R},7~{a}~{S})-5-[2,5-bis(fluoranyl)-4-oxidanyl-phenyl]-7~{a}-methyl-1,2,3,3~{a},4,7-hexahydroinden-1-ol

ChEMBL:

CHEMBL3318248

ZINC:

ZINC000141227801

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).