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- ChemComp-M4V: 2-amino-6-(4-bromophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4(7... -

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Basic information

EntryDatabase: PDB chemical components / ID: M4V
NameName: 2-amino-6-(4-bromophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one

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Chemical information

Composition
Formula: C18H13BrN4O / Number of atoms: 37 / Formula weight: 381.226 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: M4V / Ideal coordinates details: Corina
History
Create componentJan 16, 2014
Modify nameJan 20, 2014
Initial releaseJan 21, 2015
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 12.01Brc4ccc(c2c(c1c(N=C(N)NC1=O)n2)c3ccccc3)cc4
CACTVS 3.385NC1=Nc2[nH]c(c3ccc(Br)cc3)c(c4ccccc4)c2C(=O)N1
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2c3c([nH]c2c4ccc(cc4)Br)N=C(NC3=O)N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2[nH]c(c3ccc(Br)cc3)c(c4ccccc4)c2C(=O)N1
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2c3c([nH]c2c4ccc(cc4)Br)N=C(NC3=O)N

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InChI

InChI 1.03InChI=1S/C18H13BrN4O/c19-12-8-6-11(7-9-12)15-13(10-4-2-1-3-5-10)14-16(21-15)22-18(20)23-17(14)24/h1-9H,(H4,20,21,22,23,24)

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InChIKey

InChI 1.03QRTLRDCVNXIKGA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-6-(4-bromophenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
OpenEye OEToolkits 1.7.62-azanyl-6-(4-bromophenyl)-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

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PDB entries

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PDB-4cmi:
Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor

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