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- ChemComp-P31: 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-{[6-(trifluo... -

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Basic information

EntryDatabase: PDB chemical components / ID: P31
NameName: 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine

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Chemical information

Composition
Formula: C20H15ClF3N5 / Number of atoms: 44 / Formula weight: 417.815 / Formal charge: 0
Others

4r7h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P31 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4R7H
History
Create componentSep 3, 2014
Initial releaseAug 12, 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 12.01FC(F)(F)c1ncc(cc1)CNc2ncc(cc2)Cc4c3cc(Cl)cnc3nc4
CACTVS 3.385FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
OpenEye OEToolkits 1.7.6c1cc(ncc1Cc2c[nH]c3c2cc(cn3)Cl)NCc4ccc(nc4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
OpenEye OEToolkits 1.7.6c1cc(ncc1Cc2c[nH]c3c2cc(cn3)Cl)NCc4ccc(nc4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)

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InChIKey

InChI 1.03JGWRKYUXBBNENE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine
OpenEye OEToolkits 1.7.65-[(5-chloranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine

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PDB entries

Showing all 2 items

PDB-4r7h:
Crystal structure of FMS KINASE domain with a small molecular inhibitor, PLX3397

PDB-7khg:
Crystal structure of KIT kinase domain with a small molecule inhibitor, PLX3397

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