BioLiP

PDB

BioLiP

PDB CCD ID:

ESE

Number of entries in BioLiP:

Chemical formula:

C16 H22 O2

InChI:

InChI=1S/C16H22O2/c1-16-9-8-12(10-13(16)4-7-15(16)18)11-2-5-14(17)6-3-11/h2-3,5-6,12-13,15,17-18H,4,7-10H2,1H3/t12-,13-,15+,16+/m1/s1

InChIKey:

CEOUGJNTPKXUFS-VDERGJSUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C[C@]12CC[C@H](C[C@H]1CC[C@@H]2O)c3ccc(cc3)O
OpenEye OEToolkits 1.7.6	CC12CCC(CC1CCC2O)c3ccc(cc3)O
CACTVS 3.385	C[C]12CC[CH](C[CH]1CC[CH]2O)c3ccc(O)cc3
CACTVS 3.385	C[C@]12CC[C@H](C[C@H]1CC[C@@H]2O)c3ccc(O)cc3
ACDLabs 12.01	Oc1ccc(cc1)C3CCC2(C(CCC2O)C3)C

Name:

(1S,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol

ChEMBL:

CHEMBL1651152

ZINC:

ZINC000066111809

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).