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BioLiP

PDB CCD ID: TCI
Number of entries in BioLiP: 16
Chemical formula: C21 H30 O2
InChI: InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1
InChIKey: CYQFCXCEBYINGO-IAGOWNOFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CCCCCc1cc(O)c2[CH]3C=C(C)CC[CH]3C(C)(C)Oc2c1
CACTVS 3.352CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1
OpenEye OEToolkits 1.7.0CCCCCc1cc(c2c(c1)OC([C@H]3[C@H]2C=C(CC3)C)(C)C)O
OpenEye OEToolkits 1.7.0CCCCCc1cc(c2c(c1)OC(C3C2C=C(CC3)C)(C)C)O
Name:(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol;
Tetrahydrocannabinol
ChEMBL: CHEMBL465
DrugBank: DB00470
ZINC: ZINC000001530625
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).
  • 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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