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- ChemComp-ICR: (4R)-5-IMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-4,5-DIHYDRO-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: ICR
NameName: (4R)-5-imino-1-(5-O-phosphono-beta-D-ribofuranosyl)-4,5-dihydro-1H-imidazole-4-carboxylic acid

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Chemical information

Composition
Formula: C9H14N3O9P / Number of atoms: 36 / Formula weight: 339.196 / Formal charge: 0
Others

2fwp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ICR / Model coordinates PDB-ID: 2FWP
History
Create componentFeb 9, 2006
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=C(O)C1N=CN(C1=[N@H])C2OC(C(O)C2O)COP(=O)(O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=N[CH](C(O)=O)C2=N
OpenEye OEToolkits 1.5.0[H]N=C1C(N=CN1C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=N[C@@H](C(O)=O)C2=N
OpenEye OEToolkits 1.5.0[H]/N=C\1/[C@@H](N=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-6,8,10,13-14H,1H2,(H,15,16)(H2,17,18,19)/b10-7-/t3-,4-,5-,6-,8-/m1/s1

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InChIKey

InChI 1.03WYRPDIVLQIXBHB-IUONDULESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4R,5Z)-5-imino-1-(5-O-phosphono-beta-D-ribofuranosyl)-4,5-dihydro-1H-imidazole-4-carboxylic acid
OpenEye OEToolkits 1.5.0(4R)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-5-imino-4H-imidazole-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2fwp:
Structure of PurE (N5-carboxyaminoimidazole ribonucleotide mutase) H59N from the acidophilic bacterium Acetobacter aceti, bound to isocair

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