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- ChemComp-ZSP: 2-amino-6-[(1Z)-1,2-dihydroxyprop-1-en-1-yl]-7,8-dihydropteridin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZSP
NameName: 2-amino-6-[(1Z)-1,2-dihydroxyprop-1-en-1-yl]-7,8-dihydropteridin-4(3H)-one
Synonyms: Sepiapterin (enol-form)

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Chemical information

Composition
Formula: C9H11N5O3 / Number of atoms: 28 / Formula weight: 237.215 / Formal charge: 0
Others

4ntk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZSP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NTK
History
Create componentDec 20, 2013
Modify value orderJan 6, 2014
Initial releaseJul 16, 2014
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 12.01O=C1C=2N=C(C(\O)=C(\O)C)CNC=2N=C(N)N1
CACTVS 3.385CC(O)=C(O)C1=NC2=C(NC1)N=C(N)NC2=O
OpenEye OEToolkits 1.7.6CC(=C(C1=NC2=C(NC1)N=C(NC2=O)N)O)O

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SMILES CANONICAL

CACTVS 3.385CC(/O)=C(O)\C1=NC2=C(NC1)N=C(N)NC2=O
OpenEye OEToolkits 1.7.6C/C(=C(\C1=NC2=C(NC1)N=C(NC2=O)N)/O)/O

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InChI

InChI 1.03InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h15-16H,2H2,1H3,(H4,10,11,13,14,17)/b6-3-

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InChIKey

InChI 1.03FYDGMRRMOMSOLR-UTCJRWHESA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-6-[(1Z)-1,2-dihydroxyprop-1-en-1-yl]-7,8-dihydropteridin-4(3H)-one
OpenEye OEToolkits 1.7.62-azanyl-6-[(Z)-1,2-bis(oxidanyl)prop-1-enyl]-7,8-dihydro-3H-pteridin-4-one

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PDB-4ntk:
QueD from E. coli

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