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- ChemComp-KH0: ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[... -

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Basic information

EntryDatabase: PDB chemical components / ID: KH0
NameName: ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino] ...Name: ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
Synonyms: (S,S,S)-13b; ketoamide inhibitor 13b (bound)

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Chemical information

Composition
Formula: C31H41N5O7 / Number of atoms: 84 / Formula weight: 595.687 / Formal charge: 0
Others

8prx

Type: non-polymer / PDB classification: HETAIN / Three letter code: KH0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8PRX
History
Create componentAug 14, 2023
Initial releaseAug 23, 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 3.385CC(C)(C)OC(=O)NC1=CC=CN([CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)NCc4ccccc4)C1=O
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC1=CC=CN(C1=O)C(CC2CC2)C(=O)NC(CC3CCNC3=O)C(C(=O)NCc4ccccc4)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC(=O)NC1=CC=CN([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)C(=O)NCc4ccccc4)C1=O
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC1=CC=CN(C1=O)[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](C(=O)NCc4ccccc4)O

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InChI

InChI 1.06InChI=1S/C31H41N5O7/c1-31(2,3)43-30(42)35-22-10-7-15-36(29(22)41)24(16-19-11-12-19)27(39)34-23(17-21-13-14-32-26(21)38)25(37)28(40)33-18-20-8-5-4-6-9-20/h4-10,15,19,21,23-25,37H,11-14,16-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)(H,35,42)/t21-,23-,24-,25-/m0/s1

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InChIKey

InChI 1.06FRACPXUHUTXLCX-LFBFJMOVSA-N

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PDB entries

Showing all 2 items

PDB-8prx:
Crystal structure of human cathepsin L after reaction with the bound ketoamide inhibitor 13b

PDB-9gj2:
Crystal structure of human cathepsin S produced in insect cells in complex with ketoamide 13b

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