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BioLiP Library

PDB CCD ID: A1H66
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.385CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(=CC[C@H]3C(C)(C)Oc2c1)CO
OpenEye OEToolkits 2.0.7CCCCCCC(C)(C)c1cc(c2c(c1)OC(C3C2CC(=CC3)CO)(C)C)O
OpenEye OEToolkits 2.0.7CCCCCCC(C)(C)c1cc(c2c(c1)OC([C@H]3[C@H]2CC(=CC3)CO)(C)C)O
CACTVS 3.385CCCCCCC(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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