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- ChemComp-2K5: N~4~-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl}-N~2~-[(3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2K5
NameName: N~4~-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl}-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C22H25N7O3 / Number of atoms: 57 / Formula weight: 435.479 / Formal charge: 0
Others

4nk9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2K5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NK9
History
Create componentNov 14, 2013
Initial releaseDec 18, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01O(c1cc(cc(OC)c1)CCc2cc(nn2)Nc3nc(ncc3)NCc4onc(c4)C)C
CACTVS 3.385COc1cc(CCc2[nH]nc(Nc3ccnc(NCc4onc(C)c4)n3)c2)cc(OC)c1
OpenEye OEToolkits 1.7.6Cc1cc(on1)CNc2nccc(n2)Nc3cc([nH]n3)CCc4cc(cc(c4)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc(CCc2[nH]nc(Nc3ccnc(NCc4onc(C)c4)n3)c2)cc(OC)c1
OpenEye OEToolkits 1.7.6Cc1cc(on1)CNc2nccc(n2)Nc3cc([nH]n3)CCc4cc(cc(c4)OC)OC

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InChI

InChI 1.03InChI=1S/C22H25N7O3/c1-14-8-19(32-29-14)13-24-22-23-7-6-20(26-22)25-21-11-16(27-28-21)5-4-15-9-17(30-2)12-18(10-15)31-3/h6-12H,4-5,13H2,1-3H3,(H3,23,24,25,26,27,28)

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InChIKey

InChI 1.03AQHXGQTWGFVXTB-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4nk9:
Crystal structure of human fibroblast growth factor receptor 1 kinase domain in complex with pyrazolaminopyrimidine 1

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