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- ChemComp-DX6: 2-amino-5-(2-phenylethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one -

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Basic information

EntryDatabase: PDB chemical components / ID: DX6
NameName: 2-amino-5-(2-phenylethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one

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Chemical information

Composition
Formula: C14H14N4O / Number of atoms: 33 / Formula weight: 254.287 / Formal charge: 0
Others

3bmh
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DX6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BMH
History
Create componentDec 17, 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 10.04O=C1c2c(cnc2N=C(N1)N)CCc3ccccc3
CACTVS 3.341NC1=Nc2[nH]cc(CCc3ccccc3)c2C(=O)N1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCc2c[nH]c3c2C(=O)NC(=N3)N

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SMILES CANONICAL

CACTVS 3.341NC1=Nc2[nH]cc(CCc3ccccc3)c2C(=O)N1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCc2c[nH]c3c2C(=O)NC(=N3)N

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InChI

InChI 1.03InChI=1S/C14H14N4O/c15-14-17-12-11(13(19)18-14)10(8-16-12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H4,15,16,17,18,19)

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InChIKey

InChI 1.03GPZHVIFHNQJWLA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-amino-5-(2-phenylethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
OpenEye OEToolkits 1.5.02-amino-5-phenethyl-3,7-dihydropyrrolo[3,2-e]pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-3jqb:
Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 2-amino-5-(2-phenylethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one (DX6)

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