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- ChemComp-KXL: (2S)-N-[(2S)-1-(dimethylamino)-1-oxidanylidene-3-phenyl-propan-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: KXL
NameName: (2S)-N-[(2S)-1-(dimethylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]-2-oxidanyl-N'-(2-pyridin-2-ylethyl)butanediamide

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Chemical information

Composition
Formula: C22H28N4O4 / Number of atoms: 58 / Formula weight: 412.482 / Formal charge: 0
Others

7zvf

Type: non-polymer / PDB classification: HETAIN / Three letter code: KXL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZVF
History
Create componentJun 7, 2022
Modify descriptorAug 22, 2022
Initial releaseNov 29, 2023
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 3.385CN(C)C(=O)[CH](Cc1ccccc1)NC(=O)[CH](O)CC(=O)NCCc2ccccn2
OpenEye OEToolkits 2.0.7CN(C)C(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)NCCc2ccccn2)O

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)CC(=O)NCCc2ccccn2
OpenEye OEToolkits 2.0.7CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NCCc2ccccn2)O

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InChI

InChI 1.06InChI=1S/C22H28N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18-19,27H,11,13-15H2,1-2H3,(H,24,28)(H,25,29)/t18-,19-/m0/s1

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InChIKey

InChI 1.06WUIQDGGROZLMJW-OALUTQOASA-N

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PDB entries

Showing all 1 items

PDB-7zvf:
Crystal structure of human cathepsin L in complex with covalently bound CLIK148

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