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- ChemComp-4AB: 2,4-DIAMINO-6-[2,3-DIHYDROXY-PROP-3-YL]-5,6,7,8-TETRAHYDROPTERIDINE -

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Basic information

EntryDatabase: PDB chemical components / ID: 4AB
NameName: 2,4-diamino-6-[2,3-dihydroxy-prop-3-yl]-5,6,7,8-tetrahydropteridine
Synonyms: 4-AMINO 5,6,7,8-TETRAHYDROBIOPTERIN

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Chemical information

Composition
Formula: C9H16N6O2 / Number of atoms: 33 / Formula weight: 240.262 / Formal charge: 0
Others

1dwv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4AB / Model coordinates PDB-ID: 1DWV
History
Create componentDec 16, 1999
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / ChEMBL / CompTox / DrugBank / Nikkaji / PubChem / SureChEMBL / 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 10.04n2c(nc1c(NC(CN1)C(O)C(O)C)c2N)N
CACTVS 3.341C[CH](O)[CH](O)[CH]1CNc2nc(N)nc(N)c2N1
OpenEye OEToolkits 1.5.0CC(C(C1CNc2c(c(nc(n2)N)N)N1)O)O

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SMILES CANONICAL

CACTVS 3.341C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)nc(N)c2N1
OpenEye OEToolkits 1.5.0C[C@@H]([C@@H]([C@H]1CNc2c(c(nc(n2)N)N)N1)O)O

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InChI

InChI 1.03InChI=1S/C9H16N6O2/c1-3(16)6(17)4-2-12-8-5(13-4)7(10)14-9(11)15-8/h3-4,6,13,16-17H,2H2,1H3,(H5,10,11,12,14,15)/t3-,4+,6-/m0/s1

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InChIKey

InChI 1.03NDSDGUULXHNXGA-RPDRRWSUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,2S)-1-[(6R)-2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl]propane-1,2-diol
OpenEye OEToolkits 1.5.0(1R,2S)-1-[(6R)-2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl]propane-1,2-diol

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PDB entries

Showing all 1 items

PDB-1dwv:
MURINE INDUCIBLE NITRIC OXIDE SYNTHASE OXYGENASE DIMER N-hydroxyarginine and 4-amino tetrahydrobiopterin

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