BioLiP

PDB

BioLiP

PDB CCD ID:

7G1

Number of entries in BioLiP:

Chemical formula:

C18 H24 O2

InChI:

InChI=1S/C18H24O2/c1-17-8-9-18(11-13(17)2-5-16(17)20)7-6-12-10-14(19)3-4-15(12)18/h3-4,10,13,16,19-20H,2,5-9,11H2,1H3/t13-,16-,17-,18-/m0/s1

InChIKey:

BGBMCMKSOQATFR-MGHWNKPDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@]12CC[C@@]3(CCc4c3ccc(c4)O)C[C@@H]1CC[C@@H]2O
ACDLabs 12.01	C1C4(CC2C(C1)(C)C(O)CC2)c3ccc(O)cc3CC4
CACTVS 3.385	C[C]12CC[C]3(CCc4cc(O)ccc34)C[CH]1CC[CH]2O
CACTVS 3.385	C[C@]12CC[C@@]3(CCc4cc(O)ccc34)C[C@@H]1CC[C@@H]2O
OpenEye OEToolkits 2.0.6	CC12CCC3(CCc4c3ccc(c4)O)CC1CCC2O

Name:

(1S,1'S,3a'S,7a'S)-7a'-methyl-1',2,2',3,3',3a',4',6',7',7a'-decahydro-1,5'-spirobi[indene]-1',5-diol

ChEMBL:

CHEMBL2029656

ZINC:

ZINC000084757622

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).