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- ChemComp-FEW: 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-~{N}-[3-[(4-methylpiperaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: FEW
NameName: 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-benzamide

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Chemical information

Composition
Formula: C31H31F3N6O / Number of atoms: 72 / Formula weight: 560.613 / Formal charge: 0
Others

6gwr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FEW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GWR
History
Create componentJun 25, 2018
Initial releaseAug 8, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / GtoPharmacology / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)c1ccc(cc1C#Cc2cnc3cnccn23)C(=O)Nc4cc(CN5CCN(C)CC5)cc(c4)C(F)(F)F
OpenEye OEToolkits 2.0.6CC(C)c1ccc(cc1C#Cc2cnc3n2ccnc3)C(=O)Nc4cc(cc(c4)C(F)(F)F)CN5CCN(CC5)C

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SMILES CANONICAL

CACTVS 3.385CC(C)c1ccc(cc1C#Cc2cnc3cnccn23)C(=O)Nc4cc(CN5CCN(C)CC5)cc(c4)C(F)(F)F
OpenEye OEToolkits 2.0.6CC(C)c1ccc(cc1C#Cc2cnc3n2ccnc3)C(=O)Nc4cc(cc(c4)C(F)(F)F)CN5CCN(CC5)C

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InChI

InChI 1.03InChI=1S/C31H31F3N6O/c1-21(2)28-7-5-24(16-23(28)4-6-27-18-36-29-19-35-8-9-40(27)29)30(41)37-26-15-22(14-25(17-26)31(32,33)34)20-39-12-10-38(3)11-13-39/h5,7-9,14-19,21H,10-13,20H2,1-3H3,(H,37,41)

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InChIKey

InChI 1.03IUGBGEUCXVKGQK-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-benzamide

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PDB entries

Showing all 1 items

PDB-6gwr:
Structure of the kinase domain of human DDR1 in complex with a potent and selective inhibitor of DDR1 and DDR2

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