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- ChemComp-FMN: FLAVIN MONONUCLEOTIDE -

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EntryDatabase: PDB chemical components / ID: FMN

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NameName: flavin mononucleotide / Synonym: RIBOFLAVIN MONOPHOSPHATE / Type: NON-POLYMER (HETAIN)
CompositionFormula: C17H21N4O9P / Number of atoms: 52 / Formula weight: 456.344 / Formal charge: 0
DateCreate component: Jul 8, 1999 / Modify aromatic flag: Jun 4, 2011 / Modify descriptor: Jun 4, 2011 / Modify aromatic flag: Feb 17, 2016
External linksTOXNET,NIH / PubChem

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SMILES

ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1

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InChIKey

InChI 1.03FVTCRASFADXXNN-SCRDCRAPSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphono-D-ribitol
OpenEye OEToolkits 1.7.6[(2R,3S,4S)-5-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate

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