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- ChemComp-GXA: 5-(1-methyl-1H-imidazol-4-yl)-2-[(1-{[4-(trifluoromethoxy)phenyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: GXA
NameName: 5-(1-methyl-1H-imidazol-4-yl)-2-[(1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl)oxy]benzamide

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Chemical information

Composition
Formula: C25H25F3N4O4 / Number of atoms: 61 / Formula weight: 502.486 / Formal charge: 0
Others

6dkw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GXA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DKW
History
Create componentJun 1, 2018
Initial releaseJul 11, 2018
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 12.01NC(c3c(OC2CCN(C(Cc1ccc(cc1)OC(F)(F)F)=O)CC2)ccc(c3)c4ncn(C)c4)=O
CACTVS 3.385Cn1cnc(c1)c2ccc(OC3CCN(CC3)C(=O)Cc4ccc(OC(F)(F)F)cc4)c(c2)C(N)=O
OpenEye OEToolkits 2.0.6Cn1cc(nc1)c2ccc(c(c2)C(=O)N)OC3CCN(CC3)C(=O)Cc4ccc(cc4)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cn1cnc(c1)c2ccc(OC3CCN(CC3)C(=O)Cc4ccc(OC(F)(F)F)cc4)c(c2)C(N)=O
OpenEye OEToolkits 2.0.6Cn1cc(nc1)c2ccc(c(c2)C(=O)N)OC3CCN(CC3)C(=O)Cc4ccc(cc4)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C25H25F3N4O4/c1-31-14-21(30-15-31)17-4-7-22(20(13-17)24(29)34)35-18-8-10-32(11-9-18)23(33)12-16-2-5-19(6-3-16)36-25(26,27)28/h2-7,13-15,18H,8-12H2,1H3,(H2,29,34)

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InChIKey

InChI 1.03VXJAFFGXYYHGQN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(1-methyl-1H-imidazol-4-yl)-2-[(1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl)oxy]benzamide
OpenEye OEToolkits 2.0.65-(1-methylimidazol-4-yl)-2-[1-[2-[4-(trifluoromethyloxy)phenyl]ethanoyl]piperidin-4-yl]oxy-benzamide

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PDB entries

Showing all 1 items

PDB-6dkw:
Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 3.

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