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- ChemComp-DJH: 2-[1'-(1~{H}-indazol-5-ylcarbonyl)-4-methyl-2-oxidanylidene-spiro... -

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Basic information

EntryDatabase: PDB chemical components / ID: DJH
NameName: 2-[1'-(1~{H}-indazol-5-ylcarbonyl)-4-methyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide

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Chemical information

Composition
Formula: C25H24F3N5O3 / Number of atoms: 60 / Formula weight: 499.485 / Formal charge: 0
Others

6fio

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DJH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FIO
History
Create componentJan 19, 2018
Initial releaseNov 28, 2018
External linksUniChem / ChemSpider / BindingDB / 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

CACTVS 3.385Cc1cccc2N(CC(=O)NCC(F)(F)F)C(=O)C3(CCN(CC3)C(=O)c4ccc5[nH]ncc5c4)c12
OpenEye OEToolkits 2.0.6Cc1cccc2c1C3(CCN(CC3)C(=O)c4ccc5c(c4)cn[nH]5)C(=O)N2CC(=O)NCC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1cccc2N(CC(=O)NCC(F)(F)F)C(=O)C3(CCN(CC3)C(=O)c4ccc5[nH]ncc5c4)c12
OpenEye OEToolkits 2.0.6Cc1cccc2c1C3(CCN(CC3)C(=O)c4ccc5c(c4)cn[nH]5)C(=O)N2CC(=O)NCC(F)(F)F

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InChI

InChI 1.03InChI=1S/C25H24F3N5O3/c1-15-3-2-4-19-21(15)24(23(36)33(19)13-20(34)29-14-25(26,27)28)7-9-32(10-8-24)22(35)16-5-6-18-17(11-16)12-30-31-18/h2-6,11-12H,7-10,13-14H2,1H3,(H,29,34)(H,30,31)

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InChIKey

InChI 1.03OQTWZMQWXKMALD-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[1'-(1~{H}-indazol-5-ylcarbonyl)-4-methyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide

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PDB entries

Showing all 1 items

PDB-6fio:
DDR1, 2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide, 1.990A, P6522, Rfree=27.7%

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