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- ChemComp-2M2: N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[5-(2-phenylethyl)-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2M2
NameName: N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C20H21N7O / Number of atoms: 49 / Formula weight: 375.427 / Formal charge: 0
Others

4nks

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2M2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NKS
History
Create componentDec 2, 2013
Initial releaseDec 18, 2013
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 12.01n1oc(cc1C)CNc4nc(Nc2nnc(c2)CCc3ccccc3)ccn4
CACTVS 3.385Cc1cc(CNc2nccc(Nc3cc(CCc4ccccc4)[nH]n3)n2)on1
OpenEye OEToolkits 1.7.6Cc1cc(on1)CNc2nccc(n2)Nc3cc([nH]n3)CCc4ccccc4

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SMILES CANONICAL

CACTVS 3.385Cc1cc(CNc2nccc(Nc3cc(CCc4ccccc4)[nH]n3)n2)on1
OpenEye OEToolkits 1.7.6Cc1cc(on1)CNc2nccc(n2)Nc3cc([nH]n3)CCc4ccccc4

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InChI

InChI 1.03InChI=1S/C20H21N7O/c1-14-11-17(28-27-14)13-22-20-21-10-9-18(24-20)23-19-12-16(25-26-19)8-7-15-5-3-2-4-6-15/h2-6,9-12H,7-8,13H2,1H3,(H3,21,22,23,24,25,26)

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InChIKey

InChI 1.03ZWCOUICPAQBKJI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.6N2-[(3-methyl-1,2-oxazol-5-yl)methyl]-N4-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-4nks:
Crystal structure of human fibroblast growth factor receptor 1 kinase domain in complex with pyrazolaminopyrimidine 3

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