BioLiP

PDB

BioLiP

PDB CCD ID:

P0T

Number of entries in BioLiP:

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:

Software	SMILES
ACDLabs 12.01	C(=C)(\C)C1C(C=C(C)CC1)c2c(cc(cc2O)CCCCC)O
OpenEye OEToolkits 2.0.6	CCCCCc1cc(c(c(c1)O)C2C=C(CCC2C(=C)C)C)O
CACTVS 3.385	CCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(C)=C)c(O)c1
OpenEye OEToolkits 2.0.6	CCCCCc1cc(c(c(c1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O
CACTVS 3.385	CCCCCc1cc(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, 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).