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- ChemComp-2K8: (6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridine-6-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 2K8
NameName: (6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridine-6-carboxylic acid
Synonyms: 6-carboxy-5,6,7,8-tetrahydropterin

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Chemical information

Composition
Formula: C7H9N5O3 / Number of atoms: 24 / Formula weight: 211.178 / Formal charge: 0
Others

4njh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2K8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NJH
History
Create componentNov 14, 2013
Modify atom idDec 13, 2013
Initial releaseDec 25, 2013
Modify synonymsJun 19, 2014
Modify synonymsMar 13, 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 12.01O=C(O)C2NC1=C(N=C(N)NC1=O)NC2
CACTVS 3.385NC1=NC2=C(N[CH](CN2)C(O)=O)C(=O)N1
OpenEye OEToolkits 1.7.6C1C(NC2=C(N1)N=C(NC2=O)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.385NC1=NC2=C(N[C@H](CN2)C(O)=O)C(=O)N1
OpenEye OEToolkits 1.7.6C1[C@@H](NC2=C(N1)N=C(NC2=O)N)C(=O)O

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InChI

InChI 1.03InChI=1S/C7H9N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h2,10H,1H2,(H,14,15)(H4,8,9,11,12,13)/t2-/m1/s1

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InChIKey

InChI 1.03QSIYONWVWDSRRO-UWTATZPHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridine-6-carboxylic acid
OpenEye OEToolkits 1.7.6(6R)-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-3H-pteridine-6-carboxylic acid

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PDB entries

Showing all 4 items

PDB-4njh:
Crystal Structure of QueE from Burkholderia multivorans in complex with AdoMet and 6-carboxy-5,6,7,8-tetrahydropterin

PDB-4nji:
Crystal Structure of QueE from Burkholderia multivorans in complex with AdoMet, 6-carboxy-5,6,7,8-tetrahydropterin, and Mg2+

PDB-4njj:
Crystal Structure of QueE from Burkholderia multivorans in complex with AdoMet, 6-carboxy-5,6,7,8-tetrahydropterin, and Manganese(II)

PDB-4ntm:
QueD soaked with sepiapterin (selenomethionine substituted protein)

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