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- ChemComp-M2N: 5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine -

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Basic information

EntryDatabase: PDB chemical components / ID: M2N
NameName: 5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C18H15N5 / Number of atoms: 38 / Formula weight: 301.345 / Formal charge: 0
Others

4cma

Type: non-polymer / PDB classification: HETAIN / Three letter code: M2N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CMA
History
Create componentJan 15, 2014
Modify descriptorSep 5, 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 12.01n1c(c2c(nc1N)nc(c2c3ccccc3)c4ccccc4)N
CACTVS 3.385Nc1nc(N)c2c([nH]c(c3ccccc3)c2c4ccccc4)n1
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2c3c(nc(nc3[nH]c2c4ccccc4)N)N

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SMILES CANONICAL

CACTVS 3.385Nc1nc(N)c2c([nH]c(c3ccccc3)c2c4ccccc4)n1
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2c3c(nc(nc3[nH]c2c4ccccc4)N)N

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InChI

InChI 1.03InChI=1S/C18H15N5/c19-16-14-13(11-7-3-1-4-8-11)15(12-9-5-2-6-10-12)21-17(14)23-18(20)22-16/h1-10H,(H5,19,20,21,22,23)

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InChIKey

InChI 1.03ALHDUYCWXQUVGC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.9.25,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

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PDB entries

Showing all 1 items

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

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