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- ChemComp-LG7: 4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZ... -

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Basic information

EntryDatabase: PDB chemical components / ID: LG7
NameName: 4-[(7R,7as)-7-hydroxy-1,3-dioxotetrahydro-1H-pyrrolo[1,2-C]imidazol-2(3H)-yl]-1-naphthonitrile

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Chemical information

Composition
Formula: C17H13N3O3 / Number of atoms: 36 / Formula weight: 307.303 / Formal charge: 0
Others

2ihq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LG7 / Model coordinates PDB-ID: 2IHQ
History
Create componentSep 28, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04N#Cc1c4c(c(cc1)N2C(=O)C3N(C2=O)CCC3O)cccc4
CACTVS 3.341O[CH]1CCN2[CH]1C(=O)N(C2=O)c3ccc(C#N)c4ccccc34
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(ccc2N3C(=O)C4C(CCN4C3=O)O)C#N

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SMILES CANONICAL

CACTVS 3.341O[C@@H]1CCN2[C@@H]1C(=O)N(C2=O)c3ccc(C#N)c4ccccc34
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(ccc2N3C(=O)[C@@H]4[C@@H](CCN4C3=O)O)C#N

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InChI

InChI 1.03InChI=1S/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14-15,21H,7-8H2/t14-,15+/m1/s1

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InChIKey

InChI 1.03NHBIWLQQJPSMNP-CABCVRRESA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[(7R,7aS)-7-hydroxy-1,3-dioxotetrahydro-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl]naphthalene-1-carbonitrile
OpenEye OEToolkits 1.5.04-[(7R,7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]naphthalene-1-carbonitrile

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PDB entries

Showing all 1 items

PDB-2ihq:
Crystal Structure of the Rat Androgen Receptor Ligand Binding Domian Complex with an N-Aryl-Hydroxybicyclohydantoin

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