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- ChemComp-CRM: 3-[8-((2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL)-2,4,7-TRIOXO-1,3,8-T... -

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Basic information

EntryDatabase: PDB chemical components / ID: CRM
NameName: 3-[8-((2S,3S,4R)-2,3,4,5-tetrahydroxypentyl)-2,4,7-trioxo-1,3,8-trihydropteridin-6-yl]propanoic acid
Synonyms: CARBOXYETHYLLUMAZINE

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Chemical information

Composition
Formula: C14H18N4O9 / Number of atoms: 45 / Formula weight: 386.314 / Formal charge: 0
Others

1kyx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CRM / Model coordinates PDB-ID: 1KYX
History
Create componentFeb 13, 2002
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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=C1NC(=O)NC=2N(C(=O)C(=NC1=2)CCC(=O)O)CC(O)C(O)C(O)CO
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)CN1C(=O)C(=NC2=C1NC(=O)NC2=O)CCC(O)=O
OpenEye OEToolkits 1.5.0C(CC(=O)O)C1=NC2=C(NC(=O)NC2=O)N(C1=O)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)CN1C(=O)C(=NC2=C1NC(=O)NC2=O)CCC(O)=O
OpenEye OEToolkits 1.5.0C(CC(=O)O)C1=NC2=C(NC(=O)NC2=O)N(C1=O)C[C@@H]([C@@H]([C@@H](CO)O)O)O

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InChI

InChI 1.03InChI=1S/C14H18N4O9/c19-4-7(21)10(24)6(20)3-18-11-9(12(25)17-14(27)16-11)15-5(13(18)26)1-2-8(22)23/h6-7,10,19-21,24H,1-4H2,(H,22,23)(H2,16,17,25,27)/t6-,7+,10-/m0/s1

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InChIKey

InChI 1.03PTYCEIBBGGLADD-PJKMHFRUSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[6-(2-carboxyethyl)-2,4,7-trioxo-1,3,4,7-tetrahydropteridin-8(2H)-yl]-1-deoxy-D-ribitol
OpenEye OEToolkits 1.5.03-[2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-6-yl]propanoic acid

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PDB entries

Showing all 3 items

PDB-1kyx:
Lumazine Synthase from S.pombe bound to carboxyethyllumazine

PDB-1kzl:
Riboflavin Synthase from S.pombe bound to Carboxyethyllumazine

PDB-2a57:
Structure of 6,7-Dimthyl-8-ribityllumazine synthase from Schizosaccharomyces pombe mutant W27Y with bound ligand 6-carboxyethyl-7-oxo-8-ribityllumazine

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