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- ChemComp-2KA: 2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboxyli... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2KA
NameName: 2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

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Chemical information

Composition
Formula: C7H6N4O3 / Number of atoms: 20 / Formula weight: 194.148 / Formal charge: 0
Others

4njk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2KA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NJK
History
Create componentNov 14, 2013
Modify atom idDec 13, 2013
Initial releaseDec 25, 2013
External linksUniChem / ChemSpider / Brenda / ChEBI / 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)c1cnc2N=C(N)NC(=O)c12
CACTVS 3.385NC1=Nc2[nH]cc(C(O)=O)c2C(=O)N1
OpenEye OEToolkits 1.7.6c1c(c2c([nH]1)N=C(NC2=O)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2[nH]cc(C(O)=O)c2C(=O)N1
OpenEye OEToolkits 1.7.6c1c(c2c([nH]1)N=C(NC2=O)N)C(=O)O

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InChI

InChI 1.03InChI=1S/C7H6N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1H,(H,13,14)(H4,8,9,10,11,12)

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InChIKey

InChI 1.03XIUIRSLBMMTDSK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
OpenEye OEToolkits 1.7.62-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4njk:
Crystal Structure of QueE from Burkholderia multivorans in complex with AdoMet, 7-carboxy-7-deazaguanine, and Mg2+

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