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- ChemComp-8CB: (1'R,2'R)-4,5'-dimethyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8CB
NameName: (1'R,2'R)-4,5'-dimethyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diol
Synonyms: cannabidiorcin; CBDO

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Chemical information

Composition
Formula: C17H22O2 / Number of atoms: 41 / Formula weight: 258.355 / Formal charge: 0
Others

6e6m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8CB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6E6M
History
Create componentJul 26, 2018
Modify value orderJul 31, 2018
Initial releaseFeb 13, 2019
Modify synonymsMay 26, 2020
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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 12.01Oc2c(C1C(CCC(=C1)C)/C(C)=C)c(O)cc(c2)C
CACTVS 3.385CC(=C)[CH]1CCC(=C[CH]1c2c(O)cc(C)cc2O)C
OpenEye OEToolkits 2.0.6Cc1cc(c(c(c1)O)C2C=C(CCC2C(=C)C)C)O

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SMILES CANONICAL

CACTVS 3.385CC(=C)[C@@H]1CCC(=C[C@H]1c2c(O)cc(C)cc2O)C
OpenEye OEToolkits 2.0.6Cc1cc(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/C17H22O2/c1-10(2)13-6-5-11(3)7-14(13)17-15(18)8-12(4)9-16(17)19/h7-9,13-14,18-19H,1,5-6H2,2-4H3/t13-,14+/m0/s1

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InChIKey

InChI 1.03GKVOVXWEBSQJPA-UONOGXRCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1'R,2'R)-4,5'-dimethyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diol
OpenEye OEToolkits 2.0.65-methyl-2-[(1~{R},6~{R})-3-methyl-6-prop-1-en-2-yl-cyclohex-2-en-1-yl]benzene-1,3-diol

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PDB entries

Showing all 1 items

PDB-6e6m:
Crystal structure of human cellular retinol-binding protein 1 in complex with cannabidiorcin (CBDO)

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