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- ChemComp-FO1: 1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin... -

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Basic information

EntryDatabase: PDB chemical components / ID: FO1
NameName: 1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol
Synonyms: 7,8-didemethyl-8-hydroxy-5-deazariboflavin

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Chemical information

Composition
Formula: C16H17N3O7 / Number of atoms: 43 / Formula weight: 363.322 / Formal charge: 0
Others

3c3d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FO1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3C3D
History
Create componentFeb 1, 2008
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / KEGG_Ligand / Nikkaji / 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=C1C=3C(=NC(=O)N1)N(c2c(ccc(O)c2)C=3)CC(O)C(O)C(O)CO
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13
OpenEye OEToolkits 1.5.0c1cc2c(cc1O)N(C3=NC(=O)NC(=O)C3=C2)CC(C(C(CO)O)O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13
OpenEye OEToolkits 1.5.0c1cc2c(cc1O)N(C3=NC(=O)NC(=O)C3=C2)C[C@@H]([C@@H]([C@@H](CO)O)O)O

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InChI

InChI 1.03InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20-24H,5-6H2,(H,18,25,26)/t11-,12+,13-/m0/s1

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InChIKey

InChI 1.03AUEILLWDYUBWCM-XQQFMLRXSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol
OpenEye OEToolkits 1.5.08-hydroxy-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pyrimido[6,5-b]quinoline-2,4-dione

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