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- ChemComp-NVZ: 5-[(3aS,4S,6aR)-1-acetyl-2-oxohexahydro-1H-thieno[3,4-d]imidazol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: NVZ
NameName: 5-[(3aS,4S,6aR)-1-acetyl-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid

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Chemical information

Composition
Formula: C12H18N2O4S / Number of atoms: 37 / Formula weight: 286.347 / Formal charge: 0
Others

3vgw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NVZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VGW
History
Create componentAug 31, 2011
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 12.01O=C(O)CCCCC1SCC2N(C(=O)C)C(=O)NC12
CACTVS 3.370CC(=O)N1[CH]2CS[CH](CCCCC(O)=O)[CH]2NC1=O
OpenEye OEToolkits 1.7.2CC(=O)N1C2CSC(C2NC1=O)CCCCC(=O)O

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SMILES CANONICAL

CACTVS 3.370CC(=O)N1[C@H]2CS[C@@H](CCCCC(O)=O)[C@H]2NC1=O
OpenEye OEToolkits 1.7.2CC(=O)N1[C@H]2CS[C@H]([C@H]2NC1=O)CCCCC(=O)O

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InChI

InChI 1.03InChI=1S/C12H18N2O4S/c1-7(15)14-8-6-19-9(11(8)13-12(14)18)4-2-3-5-10(16)17/h8-9,11H,2-6H2,1H3,(H,13,18)(H,16,17)/t8-,9-,11-/m0/s1

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InChIKey

InChI 1.03LXKFOEIWWHPOIN-QXEWZRGKSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(3aS,4S,6aR)-1-acetyl-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
OpenEye OEToolkits 1.7.25-[(3aR,6S,6aS)-3-ethanoyl-2-oxidanylidene-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid

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PDB entries

Showing all 1 items

PDB-3vgw:
Crystal structure of monoAc-biotin-avidin complex

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