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- ChemComp-64M: 5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[4-(trifluo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 64M
NameName: 5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[4-(trifluoromethyl)benzyl]pyridin-2-amine

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Chemical information

Composition
Formula: C22H19F3N4O / Number of atoms: 49 / Formula weight: 412.408 / Formal charge: 0
Others

4hw7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 64M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HW7
History
Create componentNov 12, 2012
Initial releaseMar 27, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01FC(F)(F)c1ccc(cc1)CNc2ncc(cc2)Cc4c3cc(OC)cnc3nc4
CACTVS 3.370COc1cnc2[nH]cc(Cc3ccc(NCc4ccc(cc4)C(F)(F)F)nc3)c2c1
OpenEye OEToolkits 1.7.6COc1cc2c(c[nH]c2nc1)Cc3ccc(nc3)NCc4ccc(cc4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.370COc1cnc2[nH]cc(Cc3ccc(NCc4ccc(cc4)C(F)(F)F)nc3)c2c1
OpenEye OEToolkits 1.7.6COc1cc2c(c[nH]c2nc1)Cc3ccc(nc3)NCc4ccc(cc4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C22H19F3N4O/c1-30-18-9-19-16(12-28-21(19)29-13-18)8-15-4-7-20(27-11-15)26-10-14-2-5-17(6-3-14)22(23,24)25/h2-7,9,11-13H,8,10H2,1H3,(H,26,27)(H,28,29)

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InChIKey

InChI 1.03WLYQGNIWNGFGPH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[4-(trifluoromethyl)benzyl]pyridin-2-amine
OpenEye OEToolkits 1.7.65-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine

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PDB entries

Showing all 1 items

PDB-4hw7:
Crystal structure of FMS kinase domain with a small molecular inhibitor, PLX647-OME

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