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- ChemComp-A45: 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-BENZOI... -

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Basic information

EntryDatabase: PDB chemical components / ID: A45
NameName: 3-(5-amino-7-hydroxy-[1,2,3]triazolo[4,5-D]pyrimidin-2-yl)-benzoic acid

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Chemical information

Composition
Formula: C11H8N6O3 / Number of atoms: 28 / Formula weight: 272.22 / Formal charge: 0
Others

1rri

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A45 / Model coordinates PDB-ID: 1RRI
History
Create componentDec 19, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / DrugBank / PubChem / PubChem_TPharma / ZINC / 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=C(O)c1cc(ccc1)n2nc3nc(nc(O)c3n2)N
CACTVS 3.341Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(cc(c1)n2nc3c(n2)nc(nc3O)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.341Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(cc(c1)n2nc3c(n2)nc(nc3O)N)C(=O)O

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InChI

InChI 1.03InChI=1S/C11H8N6O3/c12-11-13-8-7(9(18)14-11)15-17(16-8)6-3-1-2-5(4-6)10(19)20/h1-4H,(H,19,20)(H3,12,13,14,16,18)

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InChIKey

InChI 1.03KNLLRZNGRRRPEW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)benzoic acid
OpenEye OEToolkits 1.5.03-(5-amino-7-hydroxy-[1,2,3]triazolo[4,5-e]pyrimidin-2-yl)benzoic acid

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PDB entries

Showing all 1 items

PDB-1rri:
DHNA complex with 3-(5-amino-7-hydroxy-[1,2,3] triazolo [4,5-d]pyrimidin-2-yl)-benzoic acid

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