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- ChemComp-JU2: 2-amino-6-bromo-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-c... -

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Basic information

EntryDatabase: PDB chemical components / ID: JU2
NameName: 2-amino-6-bromo-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

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Chemical information

Composition
Formula: C7H4BrN5O / Number of atoms: 18 / Formula weight: 254.044 / Formal charge: 0
Others

3bmi
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JU2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BMI
History
Create componentDec 20, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / 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(Br)nc2N=C(NC(=O)c12)N
CACTVS 3.341NC1=Nc2[nH]c(Br)c(C#N)c2C(=O)N1
OpenEye OEToolkits 1.5.0C(#N)c1c2c([nH]c1Br)N=C(NC2=O)N

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SMILES CANONICAL

CACTVS 3.341NC1=Nc2[nH]c(Br)c(C#N)c2C(=O)N1
OpenEye OEToolkits 1.5.0C(#N)c1c2c([nH]c1Br)N=C(NC2=O)N

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InChI

InChI 1.03InChI=1S/C7H4BrN5O/c8-4-2(1-9)3-5(11-4)12-7(10)13-6(3)14/h(H4,10,11,12,13,14)

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InChIKey

InChI 1.03ZIMIZZXLWCGECW-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3jqc:
Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 2-amino-6-bromo-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (JU2)

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