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- ChemComp-KTO: (2~{S})-2-azanyl-3-[(2~{R},3~{S})-2-oxidanyl-3-[[(1~{S},5~{R})-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: KTO
NameName: (2~{S})-2-azanyl-3-[(2~{R},3~{S})-2-oxidanyl-3-[[(1~{S},5~{R})-3-oxidanylidene-9-azabicyclo[3.3.1]nonan-9-yl]oxy]-1,2-dihydroindol-3-yl]propanal

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Chemical information

Composition
Formula: C19H25N3O4 / Number of atoms: 51 / Formula weight: 359.42 / Formal charge: 0
Others

5b59

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KTO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5B59
History
Create componentMay 12, 2016
Initial releaseSep 14, 2016
External linksUniChem / ChemSpider / 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 3.385N[CH](C[C]1(ON2[CH]3CCC[CH]2CC(=O)C3)[CH](O)Nc4ccccc14)C=O
OpenEye OEToolkits 2.0.4c1ccc2c(c1)C(C(N2)O)(CC(C=O)N)ON3C4CCCC3CC(=O)C4

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SMILES CANONICAL

CACTVS 3.385N[C@@H](C[C@@]1(ON2[C@H]3CCC[C@@H]2CC(=O)C3)[C@@H](O)Nc4ccccc14)C=O
OpenEye OEToolkits 2.0.4c1ccc2c(c1)[C@]([C@H](N2)O)(C[C@@H](C=O)N)ON3[C@@H]4CCC[C@H]3CC(=O)C4

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InChI

InChI 1.03InChI=1S/C19H25N3O4/c20-12(11-23)10-19(16-6-1-2-7-17(16)21-18(19)25)26-22-13-4-3-5-14(22)9-15(24)8-13/h1-2,6-7,11-14,18,21,25H,3-5,8-10,20H2/t12-,13-,14+,18+,19-/m0/s1

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InChIKey

InChI 1.03VZSJTEDYMNRNSN-ZNROUJSISA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4(2~{S})-2-azanyl-3-[(2~{R},3~{S})-2-oxidanyl-3-[[(1~{S},5~{R})-3-oxidanylidene-9-azabicyclo[3.3.1]nonan-9-yl]oxy]-1,2-dihydroindol-3-yl]propanal

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PDB entries

Showing all 1 items

PDB-5b59:
Hen egg-white lysozyme modified with a keto-ABNO.

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