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- ChemComp-DLZ: 1-deoxy-1-(6,7-dimethyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D... -

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Basic information

EntryDatabase: PDB chemical components / ID: DLZ
NameName: 1-deoxy-1-(6,7-dimethyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol
Synonyms: 6,7-dimethyl-8-(1'-D-ribityl) lumazine

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Chemical information

Composition
Formula: C13H18N4O6 / Number of atoms: 41 / Formula weight: 326.305 / Formal charge: 0
Others

3a3g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DLZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3A3G
History
Create componentJun 16, 2009
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C2N=C1N(C(=C(N=C1C(=O)N2)C)C)CC(O)C(O)C(O)CO
CACTVS 3.341CC1=C(C)N(C[CH](O)[CH](O)[CH](O)CO)C2=NC(=O)NC(=O)C2=N1
OpenEye OEToolkits 1.5.0CC1=C(N(C2=NC(=O)NC(=O)C2=N1)CC(C(C(CO)O)O)O)C

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SMILES CANONICAL

CACTVS 3.341CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N1
OpenEye OEToolkits 1.5.0CC1=C(N(C2=NC(=O)NC(=O)C2=N1)C[C@@H]([C@@H]([C@@H](CO)O)O)O)C

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InChI

InChI 1.03InChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/t7-,8+,10-/m0/s1

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InChIKey

InChI 1.03SXDXRJZUAJBNFL-XKSSXDPKSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-deoxy-1-(6,7-dimethyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol
OpenEye OEToolkits 1.5.06,7-dimethyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pteridine-2,4-dione

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