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- ChemComp-BC3: 2-amino-7-(pyridin-3-ylmethyl)-3,5-dihydro-4H-pyrrolo[3,2-d]pyrim... -

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Basic information

EntryDatabase: PDB chemical components / ID: BC3
NameName: 2-amino-7-(pyridin-3-ylmethyl)-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
Synonyms: peldesine,BCX-34

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Chemical information

Composition
Formula: C12H11N5O / Number of atoms: 29 / Formula weight: 241.249 / Formal charge: 0
Others

3djf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BC3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DJF
History
Create componentJun 25, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C1c2c(N=C(N1)N)c(cn2)Cc3cccnc3
CACTVS 3.341NC1=Nc2c(Cc3cccnc3)c[nH]c2C(=O)N1
OpenEye OEToolkits 1.5.0c1cc(cnc1)Cc2c[nH]c3c2N=C(NC3=O)N

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SMILES CANONICAL

CACTVS 3.341NC1=Nc2c(Cc3cccnc3)c[nH]c2C(=O)N1
OpenEye OEToolkits 1.5.0c1cc(cnc1)Cc2c[nH]c3c2N=C(NC3=O)N

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InChI

InChI 1.03InChI=1S/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18)

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InChIKey

InChI 1.03DOHVAKFYAHLCJP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-amino-7-(pyridin-3-ylmethyl)-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
OpenEye OEToolkits 1.5.02-amino-7-(pyridin-3-ylmethyl)-3,5-dihydropyrrolo[2,3-e]pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-3djf:
Crystal Structure of Schistosoma mansoni Purine Nucleoside Phosphorylase in a complex with BCX-34

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