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- ChemComp-DX2: 6-phenylpteridine-2,4,7-triamine -

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Basic information

EntryDatabase: PDB chemical components / ID: DX2
NameName: 6-phenylpteridine-2,4,7-triamine

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Chemical information

Composition
Formula: C12H11N7 / Number of atoms: 30 / Formula weight: 253.263 / Formal charge: 0
Others

3bme
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DX2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BME
History
Create componentDec 17, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04n1c3c(nc(c1c2ccccc2)N)nc(nc3N)N
CACTVS 3.341Nc1nc(N)c2nc(c3ccccc3)c(N)nc2n1
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c(nc3c(n2)c(nc(n3)N)N)N

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SMILES CANONICAL

CACTVS 3.341Nc1nc(N)c2nc(c3ccccc3)c(N)nc2n1
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c(nc3c(n2)c(nc(n3)N)N)N

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InChI

InChI 1.03InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)

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InChIKey

InChI 1.03FNYLWPVRPXGIIP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-phenylpteridine-2,4,7-triamine
OpenEye OEToolkits 1.5.06-phenylpteridine-2,4,7-triamine

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PDB entries

Showing all 1 items

PDB-3jq7:
Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 6-phenylpteridine-2,4,7-triamine (DX2)

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