BioLiP

PDB

BioLiP

PDB CCD ID:

A1H66

Number of entries in BioLiP:

Chemical formula:

C25 H38 O3

InChI:

InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m1/s1

InChIKey:

SSQJFGMEZBFMNV-WOJBJXKFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(=CC[C@H]3C(C)(C)Oc2c1)CO
OpenEye OEToolkits 2.0.7	CCCCCCC(C)(C)c1cc(c2c(c1)OC(C3C2CC(=CC3)CO)(C)C)O
OpenEye OEToolkits 2.0.7	CCCCCCC(C)(C)c1cc(c2c(c1)OC([C@H]3[C@H]2CC(=CC3)CO)(C)C)O
CACTVS 3.385	CCCCCCC(C)(C)c1cc(O)c2[CH]3CC(=CC[CH]3C(C)(C)Oc2c1)CO

Name:

(6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;
D9-THC analog;
HU-210

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).