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- ChemComp-9GF: 2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9GF
NameName: 2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol

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Chemical information

Composition
Formula: C24H40O3 / Number of atoms: 67 / Formula weight: 376.573 / Formal charge: 0
Others

5zos
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9GF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZOS
History
Create componentApr 20, 2018
Initial releaseOct 23, 2019
External linksUniChem / ChemSpider / 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 12.01CCCCCCC(C)(C)c2ccc(C1C(CCC(C1)O)CCCO)c(c2)O
CACTVS 3.385CCCCCCC(C)(C)c1ccc([CH]2C[CH](O)CC[CH]2CCCO)c(O)c1
OpenEye OEToolkits 2.0.6CCCCCCC(C)(C)c1ccc(c(c1)O)C2CC(CCC2CCCO)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1
OpenEye OEToolkits 2.0.6CCCCCCC(C)(C)c1ccc(c(c1)O)[C@@H]2C[C@@H](CC[C@H]2CCCO)O

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InChI

InChI 1.03InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1

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InChIKey

InChI 1.03YNZFFALZMRAPHQ-SYYKKAFVSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol
OpenEye OEToolkits 2.0.65-(2-methyloctan-2-yl)-2-[(1~{R},2~{R},5~{R})-5-oxidanyl-2-(3-oxidanylpropyl)cyclohexyl]phenol

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PDB entries

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Structure of an allosteric modulator bound to the CB1 cannabinoid receptor

PDB-7fee:
Crystal structure of the allosteric modulator ZCZ011 binding to CP55940-bound cannabinoid receptor 1

PDB-7v3z:
Structure of cannabinoid receptor type 1(CB1)

PDB-7wv9:
Allosteric modulator ZCZ011 binding to CP55940-bound cannabinoid receptor 1 in complex with Gi protein

PDB-8gur:
Cryo-EM structure of CP-CB2-G protein complex

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