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- ChemComp-4YP: 2-amino-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methoxy-6-methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4YP
NameName: 2-amino-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione
Synonyms: rhodoquinone-2

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Chemical information

Composition
Formula: C18H25NO3 / Number of atoms: 47 / Formula weight: 303.396 / Formal charge: 0
Others

5c2t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4YP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5C2T
History
Create componentJun 26, 2015
Initial releaseAug 5, 2015
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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 12.01CC(=[C@H]CCC(=[C@H]CC=1C(C(=C(C(C=1C)=O)N)OC)=O)C)C
CACTVS 3.385COC1=C(N)C(=O)C(=C(CC=C(C)CCC=C(C)C)C1=O)C
OpenEye OEToolkits 1.9.2CC1=C(C(=O)C(=C(C1=O)N)OC)CC=C(C)CCC=C(C)C

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SMILES CANONICAL

CACTVS 3.385COC1=C(N)C(=O)C(=C(C/C=C(C)/CCC=C(C)C)C1=O)C
OpenEye OEToolkits 1.9.2CC1=C(C(=O)C(=C(C1=O)N)OC)C/C=C(\C)/CCC=C(C)C

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InChI

InChI 1.03InChI=1S/C18H25NO3/c1-11(2)7-6-8-12(3)9-10-14-13(4)16(20)15(19)18(22-5)17(14)21/h7,9H,6,8,10,19H2,1-5H3/b12-9+

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InChIKey

InChI 1.03WWFOMDYINFXROF-FMIVXFBMSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione
OpenEye OEToolkits 1.9.22-azanyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-6-methyl-cyclohexa-2,5-diene-1,4-dione

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PDB entries

Showing all 1 items

PDB-5c2t:
Crystal structure of Mitochondrial rhodoquinol-fumarate reductase from Ascaris suum with rhodoquinone-2

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