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- ChemComp-P0T: cannabidiol -

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Basic information

EntryDatabase: PDB chemical components / ID: P0T
NameName: cannabidiol
Synonyms: (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

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Chemical information

Composition
Formula: C21H30O2 / Number of atoms: 53 / Formula weight: 314.462 / Formal charge: 0
Others

6nnm
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P0T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NNM
History
Create componentJan 16, 2019
Initial releaseOct 16, 2019
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / DailyMed / DrugBank / GtoPharmacology / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03QHMBSVQNZZTUGM-ZWKOTPCHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(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
OpenEye OEToolkits 2.0.62-[(1~{R},6~{R})-3-methyl-6-prop-1-en-2-yl-cyclohex-2-en-1-yl]-5-pentyl-benzene-1,3-diol

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