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- ChemComp-RS3: 1-deoxy-1-[8-(dimethylamino)-7-methyl-2,4-dioxo-3,4-dihydrobenzo[... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: RS3
NameName: 1-deoxy-1-[8-(dimethylamino)-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl]-D-ribitol
Synonyms: Roseoflavin

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Chemical information

Composition
Formula: C18H23N5O6 / Number of atoms: 52 / Formula weight: 405.405 / Formal charge: 0
Others

3f4h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RS3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3F4H
History
Create componentNov 18, 2008
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / Metabolights / NMRShiftDB / 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=C2N=C1N(c3cc(N(C)C)c(cc3N=C1C(=O)N2)C)CC(O)C(O)C(O)CO
CACTVS 3.341CN(C)c1cc2N(C[CH](O)[CH](O)[CH](O)CO)C3=NC(=O)NC(=O)C3=Nc2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1N(C)C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O

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SMILES CANONICAL

CACTVS 3.341CN(C)c1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=Nc2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1N(C)C)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/C18H23N5O6/c1-8-4-9-11(5-10(8)22(2)3)23(6-12(25)15(27)13(26)7-24)16-14(19-9)17(28)21-18(29)20-16/h4-5,12-13,15,24-27H,6-7H2,1-3H3,(H,21,28,29)/t12-,13+,15-/m0/s1

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InChIKey

InChI 1.03IGQLDUYTWDABFK-GUTXKFCHSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 4 items

PDB-3f4h:
Crystal structure of the FMN riboswitch bound to roseoflavin

PDB-4g6i:
Crystallographic structure of trimeric riboflavin synthase from Brucella abortus in complex with roseoflavin

PDB-5x4v:
Roseoflavin substituted OaPAC

PDB-9emu:
RosC-8-demethyl-8-amino-FMN - Phosphate complex

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