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- ChemComp-O6X: ~{N}-[6-methoxy-2-(2-morpholin-4-yl-2-oxidanylidene-ethyl)indazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: O6X
NameName: ~{N}-[6-methoxy-2-(2-morpholin-4-yl-2-oxidanylidene-ethyl)indazol-5-yl]-6-[(1~{R})-2,2,2-tris(fluoranyl)-1-oxidanyl-ethyl]pyridine-2-carboxamide

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Chemical information

Composition
Formula: C22H22F3N5O5 / Number of atoms: 57 / Formula weight: 493.436 / Formal charge: 0
Others

8atl

Type: non-polymer / PDB classification: HETAIN / Three letter code: O6X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8ATL
History
Create componentAug 30, 2022
Initial releaseSep 6, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c4cccc(n4)[CH](O)C(F)(F)F
OpenEye OEToolkits 3.1.0.0COc1cc2c(cc1NC(=O)c3cccc(n3)C(C(F)(F)F)O)cn(n2)CC(=O)N4CCOCC4

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SMILES CANONICAL

CACTVS 3.385COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c4cccc(n4)[C@@H](O)C(F)(F)F
OpenEye OEToolkits 3.1.0.0COc1cc2c(cc1NC(=O)c3cccc(n3)[C@H](C(F)(F)F)O)cn(n2)CC(=O)N4CCOCC4

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InChI

InChI 1.06InChI=1S/C22H22F3N5O5/c1-34-18-10-16-13(11-30(28-16)12-19(31)29-5-7-35-8-6-29)9-17(18)27-21(33)15-4-2-3-14(26-15)20(32)22(23,24)25/h2-4,9-11,20,32H,5-8,12H2,1H3,(H,27,33)/t20-/m1/s1

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InChIKey

InChI 1.06UZYWWOWQGPMEIC-HXUWFJFHSA-N

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PDB-8atl:
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