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- ChemComp-LFN: LUMIFLAVIN -

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Basic information

EntryDatabase: PDB chemical components / ID: LFN
NameName: lumiflavin
Synonyms: 7,8,10-TRIMETHYLBENZO[G]PTERIDINE-2,4(3H,10H)-DIONE

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Chemical information

Composition
Formula: C13H12N4O2 / Number of atoms: 31 / Formula weight: 256.26 / Formal charge: 0
Others

2ccc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LFN / Model coordinates PDB-ID: 2CCC
History
Create componentJan 13, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / 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(c(cc3N=C1C(=O)N2)C)C)C
CACTVS 3.341CN1c2cc(C)c(C)cc2N=C3C(=O)NC(=O)N=C13
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C

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SMILES CANONICAL

CACTVS 3.341CN1c2cc(C)c(C)cc2N=C3C(=O)NC(=O)N=C13
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C

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InChI

InChI 1.03InChI=1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19)

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InChIKey

InChI 1.03KPDQZGKJTJRBGU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.047,8,10-trimethylbenzo[g]pteridine-2,4(3H,10H)-dione
OpenEye OEToolkits 1.5.07,8,10-trimethylbenzo[g]pteridine-2,4-dione

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PDB entries

Showing all 2 items

PDB-2ccc:
Complexes of Dodecin with Flavin and Flavin-like Ligands

PDB-6asl:
Crystal Structure of Flavin monooxygenase CmoJ (earlier YtnJ) bound with FMN

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