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- ChemComp-O0H: ~{N}-[6-ethoxy-2-[2-(4-methylpiperazin-1-yl)-2-oxidanylidene-ethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: O0H
NameName: ~{N}-[6-ethoxy-2-[2-(4-methylpiperazin-1-yl)-2-oxidanylidene-ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

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Chemical information

Composition
Formula: C23H25F3N6O3 / Number of atoms: 60 / Formula weight: 490.478 / Formal charge: 0
Others

8atb

Type: non-polymer / PDB classification: HETAIN / Three letter code: O0H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8ATB
History
Create componentAug 25, 2022
Initial releaseNov 29, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCOc1cc2nn(CC(=O)N3CCN(C)CC3)cc2cc1NC(=O)c4cccc(n4)C(F)(F)F
OpenEye OEToolkits 3.1.0.0CCOc1cc2c(cc1NC(=O)c3cccc(n3)C(F)(F)F)cn(n2)CC(=O)N4CCN(CC4)C

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SMILES CANONICAL

CACTVS 3.385CCOc1cc2nn(CC(=O)N3CCN(C)CC3)cc2cc1NC(=O)c4cccc(n4)C(F)(F)F
OpenEye OEToolkits 3.1.0.0CCOc1cc2c(cc1NC(=O)c3cccc(n3)C(F)(F)F)cn(n2)CC(=O)N4CCN(CC4)C

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InChI

InChI 1.06InChI=1S/C23H25F3N6O3/c1-3-35-19-12-17-15(13-32(29-17)14-21(33)31-9-7-30(2)8-10-31)11-18(19)28-22(34)16-5-4-6-20(27-16)23(24,25)26/h4-6,11-13H,3,7-10,14H2,1-2H3,(H,28,34)

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InChIKey

InChI 1.06AIMNCVIDWQOVPW-UHFFFAOYSA-N

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