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- ChemComp-NIA: ((2R,3S,4R,5R)-5-(5-AMINO-4-NITRO-1H-IMIDAZOL-1-YL)-3,4-DIHYDROXY... -

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Basic information

EntryDatabase: PDB chemical components / ID: NIA
NameName: ((2R,3S,4R,5R)-5-(5-amino-4-nitro-1H-imidazol-1-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl dihydrogen phosphate
Synonyms: 4-NITRO-5-AMINOIMIDAZOLE RIBONUCLEOTIDE; NITRO AIR

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Chemical information

Composition
Formula: C8H13N4O9P / Number of atoms: 35 / Formula weight: 340.184 / Formal charge: 0
Others

2ate

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NIA / Model coordinates PDB-ID: 2ATE
History
Create componentSep 7, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04[O-][N+](=O)c1ncn(c1N)C2OC(C(O)C2O)COP(=O)(O)O
CACTVS 3.341Nc1n(cnc1[N+]([O-])=O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.341Nc1n(cnc1[N+]([O-])=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C8H13N4O9P/c9-6-7(12(15)16)10-2-11(6)8-5(14)4(13)3(21-8)1-20-22(17,18)19/h2-5,8,13-14H,1,9H2,(H2,17,18,19)/t3-,4-,5-,8-/m1/s1

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InChIKey

InChI 1.03YVRCVGZPIYHJLU-AFCXAGJDSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-nitro-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-5-amine
OpenEye OEToolkits 1.5.0[(2R,3S,4R,5R)-5-(5-amino-4-nitro-imidazol-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 2 items

PDB-2ate:
Structure of the complex of PurE with NitroAIR

PDB-2nsh:
E. coli PurE H45Q mutant complexed with nitro-AIR

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