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- ChemComp-Y7Y: methyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxohexahydro-1H-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y7Y
NameName: methyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxohexahydro-1H-thieno[3,4-d]imidazole-1-carboxylate

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Chemical information

Composition
Formula: C13H20N2O5S / Number of atoms: 41 / Formula weight: 316.373 / Formal charge: 0
Others

4rzq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Y7Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RZQ
History
Create componentJan 16, 2015
Initial releaseJun 10, 2015
External linksUniChem / ChemSpider / CompTox / Nikkaji / PubChem / 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 12.01O=C(OC)CCCCC1SCC2N(C(=O)OC)C(=O)NC12
CACTVS 3.385COC(=O)CCCC[CH]1SC[CH]2[CH]1NC(=O)N2C(=O)OC
OpenEye OEToolkits 1.7.6COC(=O)CCCCC1C2C(CS1)N(C(=O)N2)C(=O)OC

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SMILES CANONICAL

CACTVS 3.385COC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2C(=O)OC
OpenEye OEToolkits 1.7.6COC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)N(C(=O)N2)C(=O)OC

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InChI

InChI 1.03InChI=1S/C13H20N2O5S/c1-19-10(16)6-4-3-5-9-11-8(7-21-9)15(12(17)14-11)13(18)20-2/h8-9,11H,3-7H2,1-2H3,(H,14,17)/t8-,9-,11-/m0/s1

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InChIKey

InChI 1.03BNKOHWLXGAGMAQ-QXEWZRGKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxohexahydro-1H-thieno[3,4-d]imidazole-1-carboxylate
OpenEye OEToolkits 1.7.6methyl (3aR,6S,6aS)-6-(5-methoxy-5-oxidanylidene-pentyl)-2-oxidanylidene-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate

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PDB entries

Showing all 1 items

PDB-4rzq:
Structural Analysis of Substrate, Reaction Intermediate and Product Binding in Haemophilus influenzae Biotin Carboxylase

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