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- ChemComp-0RB: 2-amino-4-oxo-N-(1H-1,2,3-triazol-5-ylmethyl)-1,4-dihydropteridin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0RB
NameName: 2-amino-4-oxo-N-(1H-1,2,3-triazol-5-ylmethyl)-1,4-dihydropteridine-7-carboxamide

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Chemical information

Composition
Formula: C10H9N9O2 / Number of atoms: 30 / Formula weight: 287.238 / Formal charge: 0
Others

4esi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0RB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ESI
History
Create componentApr 27, 2012
Initial releaseOct 26, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01O=C(NCc1cnnn1)c2nc3c(nc2)C(=O)N=C(N)N3
CACTVS 3.370NC1=NC(=O)c2ncc(nc2N1)C(=O)NCc3[nH]nnc3
OpenEye OEToolkits 1.7.6c1c([nH]nn1)CNC(=O)c2cnc3c(n2)NC(=NC3=O)N

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SMILES CANONICAL

CACTVS 3.370NC1=NC(=O)c2ncc(nc2N1)C(=O)NCc3[nH]nnc3
OpenEye OEToolkits 1.7.6c1c([nH]nn1)CNC(=O)c2cnc3c(n2)NC(=NC3=O)N

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InChI

InChI 1.03InChI=1S/C10H9N9O2/c11-10-16-7-6(9(21)17-10)12-3-5(15-7)8(20)13-1-4-2-14-19-18-4/h2-3H,1H2,(H,13,20)(H,14,18,19)(H3,11,15,16,17,21)

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InChIKey

InChI 1.03IOLZYHQWMHJFBL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-4-oxo-N-(1H-1,2,3-triazol-5-ylmethyl)-1,4-dihydropteridine-7-carboxamide
OpenEye OEToolkits 1.7.62-azanyl-4-oxidanylidene-N-(1H-1,2,3-triazol-5-ylmethyl)-1H-pteridine-7-carboxamide

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PDB entries

Showing all 1 items

PDB-4esi:
Structure of ricin A chain bound with N-((1H-1,2,3-triazol-4-yl)methyl-2-amino-4-oxo-3,4-dihydropteridine-7-carboxamide

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