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- ChemComp-DX7: 2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: DX7
NameName: 2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

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Chemical information

Composition
Formula: C13H9N5O / Number of atoms: 28 / Formula weight: 251.243 / Formal charge: 0
Others

3bmj
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DX7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BMJ
History
Create componentDec 20, 2007
Modify aromatic flagJun 4, 2011
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#Cc1c(nc2N=C(NC(=O)c12)N)c3ccccc3
CACTVS 3.341NC1=Nc2[nH]c(c3ccccc3)c(C#N)c2C(=O)N1
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N

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SMILES CANONICAL

CACTVS 3.341NC1=Nc2[nH]c(c3ccccc3)c(C#N)c2C(=O)N1
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N

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InChI

InChI 1.03InChI=1S/C13H9N5O/c14-6-8-9-11(17-13(15)18-12(9)19)16-10(8)7-4-2-1-3-5-7/h1-5H,(H4,15,16,17,18,19)

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InChIKey

InChI 1.03VQYNAWQVXOOXHS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
OpenEye OEToolkits 1.5.02-amino-4-oxo-6-phenyl-3,7-dihydropyrrolo[5,4-d]pyrimidine-5-carbonitrile

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PDB entries

Showing all 1 items

PDB-3jqd:
Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (DX7)

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