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- ChemComp-KO0: Himbacine -

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Basic information

EntryDatabase: PDB chemical components / ID: KO0
NameName: Himbacine
Synonyms: (3S,3aR,4S,4R,8aR,9aS)-4-[(E)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

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Chemical information

Composition
Formula: C22H35NO2 / Number of atoms: 60 / Formula weight: 345.519 / Formal charge: 0
Others

7zg9

Type: non-polymer / PDB classification: HETAIN / Three letter code: KO0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZG9
History
Create componentMay 31, 2022
Modify descriptorAug 22, 2022
Initial releaseJan 25, 2023
External linksUniChem / ChemSpider / BindingDB / 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

CACTVS 3.385C[CH]1CCC[CH](C=C[CH]2[CH]3CCCC[CH]3C[CH]4[CH]2[CH](C)OC4=O)N1C
OpenEye OEToolkits 2.0.7CC1CCCC(N1C)C=CC2C3CCCCC3CC4C2C(OC4=O)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CCC[C@H](/C=C/[C@H]2[C@@H]3CCCC[C@@H]3C[C@H]4[C@@H]2[C@H](C)OC4=O)N1C
OpenEye OEToolkits 2.0.7C[C@H]1CCC[C@@H](N1C)/C=C/[C@H]2[C@@H]3CCCC[C@@H]3C[C@H]4[C@@H]2[C@@H](OC4=O)C

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InChI

InChI 1.06InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18+,19-,20-,21+/m0/s1

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InChIKey

InChI 1.06FMPNFDSPHNUFOS-YOASDKSVSA-N

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PDB entries

Showing all 1 items

PDB-7zg9:
Structure of yeast Sec14p with himbacine

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