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- ChemComp-KO3: [(1~{S},4~{S},5~{S})-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: KO3
NameName: [(1~{S},4~{S},5~{S})-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol

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Chemical information

Composition
Formula: C27H42O3 / Number of atoms: 72 / Formula weight: 414.621 / Formal charge: 0
Others

8gus

Type: non-polymer / PDB classification: HETAIN / Three letter code: KO3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8GUS
History
Create componentOct 3, 2022
Initial releaseMay 10, 2023
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / DrugBank / 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

CACTVS 3.385CCCCCCC(C)(C)c1cc(OC)c([CH]2C=C(CO)[CH]3C[CH]2C3(C)C)c(OC)c1
OpenEye OEToolkits 2.0.7CCCCCCC(C)(C)c1cc(c(c(c1)OC)C2C=C(C3CC2C3(C)C)CO)OC

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SMILES CANONICAL

CACTVS 3.385CCCCCCC(C)(C)c1cc(OC)c([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(OC)c1
OpenEye OEToolkits 2.0.7CCCCCCC(C)(C)c1cc(c(c(c1)OC)[C@H]2C=C([C@H]3C[C@@H]2C3(C)C)CO)OC

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InChI

InChI 1.06InChI=1S/C27H42O3/c1-8-9-10-11-12-26(2,3)19-14-23(29-6)25(24(15-19)30-7)20-13-18(17-28)21-16-22(20)27(21,4)5/h13-15,20-22,28H,8-12,16-17H2,1-7H3/t20-,21+,22-/m0/s1

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InChIKey

InChI 1.06CFMRIVODIXTERW-BDTNDASRSA-N

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PDB entries

Showing all 1 items

PDB-8gus:
Cryo-EM structure of HU-CB2-G protein complex

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