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- ChemComp-AX1: 2-amino-6-(1,3-benzodioxol-5-yl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: AX1
NameName: 2-amino-6-(1,3-benzodioxol-5-yl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

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Chemical information

Composition
Formula: C14H9N5O3 / Number of atoms: 31 / Formula weight: 295.253 / Formal charge: 0
Others

3bml
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AX1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BML
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#Cc4c1C(=O)NC(=Nc1nc4c2ccc3OCOc3c2)N
CACTVS 3.341NC1=Nc2[nH]c(c3ccc4OCOc4c3)c(C#N)c2C(=O)N1
OpenEye OEToolkits 1.5.0c1cc2c(cc1c3c(c4c([nH]3)N=C(NC4=O)N)C#N)OCO2

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SMILES CANONICAL

CACTVS 3.341NC1=Nc2[nH]c(c3ccc4OCOc4c3)c(C#N)c2C(=O)N1
OpenEye OEToolkits 1.5.0c1cc2c(cc1c3c(c4c([nH]3)N=C(NC4=O)N)C#N)OCO2

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InChI

InChI 1.03InChI=1S/C14H9N5O3/c15-4-7-10-12(18-14(16)19-13(10)20)17-11(7)6-1-2-8-9(3-6)22-5-21-8/h1-3H,5H2,(H4,16,17,18,19,20)

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InChIKey

InChI 1.03LODZVZHIOMSXPI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-amino-6-(1,3-benzodioxol-5-yl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
OpenEye OEToolkits 1.5.02-amino-6-(1,3-benzodioxol-5-yl)-4-oxo-3,7-dihydropyrrolo[5,4-d]pyrimidine-5-carbonitrile

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PDB entries

Showing all 1 items

PDB-3jq9:
Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 2-amino-6-(1,3-benzodioxol-5-yl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (AX1)

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