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- ChemComp-UIH: 6-(4-bromophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine -

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Basic information

EntryDatabase: PDB chemical components / ID: UIH
NameName: 6-(4-bromophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C18H14BrN5 / Number of atoms: 38 / Formula weight: 380.241 / Formal charge: 0
Others

4cmj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UIH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CMJ
History
Create componentJan 16, 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(nc(nc1n2)N)N)c3ccccc3)cc4
CACTVS 3.385Nc1nc(N)c2c([nH]c(c3ccc(Br)cc3)c2c4ccccc4)n1
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2c3c(nc(nc3[nH]c2c4ccc(cc4)Br)N)N

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SMILES CANONICAL

CACTVS 3.385Nc1nc(N)c2c([nH]c(c3ccc(Br)cc3)c2c4ccccc4)n1
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2c3c(nc(nc3[nH]c2c4ccc(cc4)Br)N)N

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InChI

InChI 1.03InChI=1S/C18H14BrN5/c19-12-8-6-11(7-9-12)15-13(10-4-2-1-3-5-10)14-16(20)23-18(21)24-17(14)22-15/h1-9H,(H5,20,21,22,23,24)

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InChIKey

InChI 1.03BIHWLSDQBFEANX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(4-bromophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.66-(4-bromophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

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PDB entries

Showing all 1 items

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

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