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BioLiP

PDB CCD ID: P0T
Number of entries in BioLiP: 78
Chemical formula: C21 H30 O2
InChI: InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1
InChIKey: QHMBSVQNZZTUGM-ZWKOTPCHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(=C)(\C)C1C(C=C(C)CC1)c2c(cc(cc2O)CCCCC)O
OpenEye OEToolkits 2.0.6CCCCCc1cc(c(c(c1)O)C2C=C(CCC2C(=C)C)C)O
CACTVS 3.385CCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(C)=C)c(O)c1
OpenEye OEToolkits 2.0.6CCCCCc1cc(c(c(c1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O
CACTVS 3.385CCCCCc1cc(O)c([CH]2C=C(C)CC[CH]2C(C)=C)c(O)c1
Name:cannabidiol;
(1'R,2'R)-5'-methyl-4-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diol
ChEMBL: CHEMBL190461
DrugBank: DB09061
ZINC: ZINC000004097406
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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