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- ChemComp-IRF: 1-DEOXY-1-(8-IODO-7-METHYL-2,4-DIOXO-3,4-DIHYDROBENZO[G]PTERIDIN-... -

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Basic information

EntryDatabase: PDB chemical components / ID: IRF
NameName: 1-deoxy-1-(8-iodo-7-methyl-2,4-dioxo-3,4-dihydrobenzo[G]pteridin-10(2H)-yl)-D-ribitol
Synonyms: 8-IODO-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL)

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Chemical information

Composition
Formula: C16H17IN4O6 / Number of atoms: 44 / Formula weight: 488.234 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: IRF
History
Create componentAug 1, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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 10.04Ic2cc1N(C3=NC(=O)NC(=O)C3=Nc1cc2C)CC(O)C(O)C(O)CO
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO)c2cc1I
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1I)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O

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SMILES CANONICAL

CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1I
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1I)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O

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InChI

InChI 1.03InChI=1S/C16H17IN4O6/c1-6-2-8-9(3-7(6)17)21(4-10(23)13(25)11(24)5-22)14-12(18-8)15(26)20-16(27)19-14/h2-3,10-11,13,22-25H,4-5H2,1H3,(H,20,26,27)/t10-,11+,13-/m0/s1

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InChIKey

InChI 1.03GXUZMSUHTJJUNU-LOWVWBTDSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-deoxy-1-(8-iodo-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol
OpenEye OEToolkits 1.5.08-iodo-7-methyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione

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PDB entries

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PDB-2j08:
Thermus DNA photolyase with 8-Iod-riboflavin antenna chromophore

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