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- ChemComp-0S7: 5-bromo-N~4~-(3-methyl-1H-pyrazol-5-yl)-N~2~-[2-(pyridin-3-yl)eth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0S7
NameName: 5-bromo-N~4~-(3-methyl-1H-pyrazol-5-yl)-N~2~-[2-(pyridin-3-yl)ethyl]pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C15H16BrN7 / Number of atoms: 39 / Formula weight: 374.238 / Formal charge: 0
Others

4f63

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0S7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4F63
History
Create componentMay 17, 2012
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 12.01Brc1c(nc(nc1)NCCc2cccnc2)Nc3cc(nn3)C
CACTVS 3.370Cc1cc([nH]n1)Nc2nc(NCCc3cccnc3)ncc2Br
OpenEye OEToolkits 1.7.6Cc1cc([nH]n1)Nc2c(cnc(n2)NCCc3cccnc3)Br

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SMILES CANONICAL

CACTVS 3.370Cc1cc([nH]n1)Nc2nc(NCCc3cccnc3)ncc2Br
OpenEye OEToolkits 1.7.6Cc1cc([nH]n1)Nc2c(cnc(n2)NCCc3cccnc3)Br

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InChI

InChI 1.03InChI=1S/C15H16BrN7/c1-10-7-13(23-22-10)20-14-12(16)9-19-15(21-14)18-6-4-11-3-2-5-17-8-11/h2-3,5,7-9H,4,6H2,1H3,(H3,18,19,20,21,22,23)

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InChIKey

InChI 1.03UOHJGIQDKUHCQV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-bromo-N~4~-(3-methyl-1H-pyrazol-5-yl)-N~2~-[2-(pyridin-3-yl)ethyl]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.65-bromanyl-N4-(3-methyl-1H-pyrazol-5-yl)-N2-(2-pyridin-3-ylethyl)pyrimidine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-4f63:
Crystal structure of Human Fibroblast Growth Factor Receptor 1 Kinase domain in complex with compound 1

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