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- ChemComp-JP2: 2-amino-4-oxo-1,4-dihydropteridine-7-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: JP2
NameName: 2-amino-4-oxo-1,4-dihydropteridine-7-carboxylic acid

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Chemical information

Composition
Formula: C7H5N5O3 / Number of atoms: 20 / Formula weight: 207.146 / Formal charge: 0
Others

3px8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JP2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PX8
History
Create componentDec 14, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / CompTox / Nikkaji / PubChem / 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 12.01O=C(O)c1nc2c(nc1)C(=O)N=C(N)N2
CACTVS 3.370NC1=NC(=O)c2ncc(nc2N1)C(O)=O
OpenEye OEToolkits 1.7.0c1c(nc2c(n1)C(=O)N=C(N2)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.370NC1=NC(=O)c2ncc(nc2N1)C(O)=O
OpenEye OEToolkits 1.7.0c1c(nc2c(n1)C(=O)N=C(N2)N)C(=O)O

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InChI

InChI 1.03InChI=1S/C7H5N5O3/c8-7-11-4-3(5(13)12-7)9-1-2(10-4)6(14)15/h1H,(H,14,15)(H3,8,10,11,12,13)

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InChIKey

InChI 1.03NZLJLZVXWBEGCE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-4-oxo-1,4-dihydropteridine-7-carboxylic acid
OpenEye OEToolkits 1.7.02-azanyl-4-oxo-1H-pteridine-7-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3px8:
RTA in complex with 7-carboxy-pterin

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