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- ChemComp-IRP: (1S)-1(9-DEAZAHYPOXANTHIN-9YL)1,4-DIDEOXY-1,4-IMINO-D-RIBITOL-5-P... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: IRP
NameName: (1S)-1(9-deazahypoxanthin-9yl)1,4-dideoxy-1,4-imino-D-ribitol-5-phosphate

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Chemical information

Composition
Formula: C11H15N4O7P / Number of atoms: 38 / Formula weight: 346.233 / Formal charge: 0
Others

1cjb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IRP / Model coordinates PDB-ID: 1CJB
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEMBL / DrugBank / 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 10.04O=P(OCC3NC(c2c1N=CNC(=O)c1nc2)C(O)C3O)(O)O
CACTVS 3.341O[CH]1[CH](CO[P](O)(O)=O)N[CH]([CH]1O)c2c[nH]c3C(=O)NC=Nc23
OpenEye OEToolkits 1.5.0c1c(c2c([nH]1)C(=O)NC=N2)C3C(C(C(N3)COP(=O)(O)O)O)O

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SMILES CANONICAL

CACTVS 3.341O[C@@H]1[C@@H](CO[P](O)(O)=O)N[C@H]([C@@H]1O)c2c[nH]c3C(=O)NC=Nc23
OpenEye OEToolkits 1.5.0c1c(c2c([nH]1)C(=O)NC=N2)[C@H]3[C@@H]([C@@H]([C@H](N3)COP(=O)(O)O)O)O

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InChI

InChI 1.03InChI=1S/C11H15N4O7P/c16-9-5(2-22-23(19,20)21)15-7(10(9)17)4-1-12-8-6(4)13-3-14-11(8)18/h1,3,5,7,9-10,12,15-17H,2H2,(H,13,14,18)(H2,19,20,21)/t5-,7+,9-,10+/m1/s1

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InChIKey

InChI 1.03VJTAXXUIRYOXBT-KUBHLMPHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(2R,3R,4S,5S)-3,4-dihydroxy-5-(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate
OpenEye OEToolkits 1.5.0[(2R,3R,4S,5S)-3,4-dihydroxy-5-(4-oxo-3,5-dihydropyrrolo[4,5-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 2 items

PDB-1cjb:
MALARIAL PURINE PHOSPHORIBOSYLTRANSFERASE

PDB-8fx2:
Crystal structure of the Trypanosoma cruzi hypoxanthine-guanine-xanthine phosphoribosyltransferase (HGXPRT), isoform D, bound to Immucillin-HP

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