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- ChemComp-CD0: 2-[(1R,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexyl]-5-pentylbenz... -

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Basic information

EntryDatabase: PDB chemical components / ID: CD0
NameName: 2-[(1R,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexyl]-5-pentylbenzene-1,3-diol

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Chemical information

Composition
Formula: C21H32O2 / Number of atoms: 55 / Formula weight: 316.478 / Formal charge: 0
Others

6b4b
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CD0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B4B
History
Create componentMay 9, 2018
Initial releaseNov 11, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01c1(c(c(O)cc(c1)CCCCC)C2C(CCC(C2)C)/C(C)=C)O
CACTVS 3.385CCCCCc1cc(O)c([CH]2C[CH](C)CC[CH]2C(C)=C)c(O)c1
OpenEye OEToolkits 2.0.6CCCCCc1cc(c(c(c1)O)C2CC(CCC2C(=C)C)C)O

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SMILES CANONICAL

CACTVS 3.385CCCCCc1cc(O)c([C@@H]2C[C@@H](C)CC[C@H]2C(C)=C)c(O)c1
OpenEye OEToolkits 2.0.6CCCCCc1cc(c(c(c1)O)[C@@H]2C[C@H](CC[C@H]2C(=C)C)C)O

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InChI

InChI 1.03InChI=1S/C21H32O2/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/h12-13,15,17-18,22-23H,2,5-11H2,1,3-4H3/t15-,17-,18+/m0/s1

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InChIKey

InChI 1.03CODIXLGYYWMJFS-RYQLBKOJSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(1R,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexyl]-5-pentylbenzene-1,3-diol
OpenEye OEToolkits 2.0.62-[(1~{R},2~{R},5~{S})-5-methyl-2-prop-1-en-2-yl-cyclohexyl]-5-pentyl-benzene-1,3-diol

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PDB entries

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PDB-6yz0:
Full length Open-form Sodium Channel NavMs F208L in complex with Cannabidiol (CBD)

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