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- ChemComp-PKH: ~{N}-[(1~{R},2~{R},4~{S},7~{E})-7-[azanyl(sulfanyl)methylidene]-7... -

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Basic information

EntryDatabase: PDB chemical components / ID: PKH
NameName: ~{N}-[(1~{R},2~{R},4~{S},7~{E})-7-[azanyl(sulfanyl)methylidene]-7$l^{4}-azabicyclo[2.2.1]heptan-2-yl]-2-chloranyl-4-(6-cyclopropylpyrazin-2-yl)benzamide

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Chemical information

Composition
Formula: C21H23ClN5OS / Number of atoms: 52 / Formula weight: 428.958 / Formal charge: 1
Others

8d0a

Type: non-polymer / PDB classification: HETAIN / Three letter code: PKH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8D0A
History
Create componentMay 26, 2022
Initial releaseFeb 1, 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

ACDLabs 12.01N/C(S)=[N+]1/C2CC(NC(=O)c3ccc(cc3Cl)c3cncc(n3)C3CC3)C1CC2
CACTVS 3.385NC(S)=[N+]1[CH]2CC[CH]1[CH](C2)NC(=O)c3ccc(cc3Cl)c4cncc(n4)C5CC5
OpenEye OEToolkits 2.0.7c1cc(c(cc1c2cncc(n2)C3CC3)Cl)C(=O)NC4CC5CCC4[N+]5=C(N)S

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SMILES CANONICAL

CACTVS 3.385N\C(S)=[N+]1\[C@H]2CC[C@@H]1[C@@H](C2)NC(=O)c3ccc(cc3Cl)c4cncc(n4)C5CC5
OpenEye OEToolkits 2.0.7c1cc(c(cc1c2cncc(n2)C3CC3)Cl)C(=O)N[C@@H]4C[C@@H]\5CC[C@H]4/[N+]5=C(\N)/S

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InChI

InChI 1.03InChI=1S/C21H22ClN5OS/c22-15-7-12(18-10-24-9-17(25-18)11-1-2-11)3-5-14(15)20(28)26-16-8-13-4-6-19(16)27(13)21(23)29/h3,5,7,9-11,13,16,19H,1-2,4,6,8H2,(H3,23,26,28,29)/p+1/t13-,16+,19+/m0/s1

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InChIKey

InChI 1.03KZSNYGBGGXEVJT-URKNILKWSA-O

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2R,4S,7E)-7-[amino(sulfanyl)methylidene]-2-{[(4M)-2-chloro-4-(6-cyclopropylpyrazin-2-yl)benzene-1-carbonyl]amino}-7-azabicyclo[2.2.1]heptan-7-ium
OpenEye OEToolkits 2.0.7~{N}-[(1~{R},2~{R},4~{S},7~{E})-7-[azanyl(sulfanyl)methylidene]-7-azoniabicyclo[2.2.1]heptan-2-yl]-2-chloranyl-4-(6-cyclopropylpyrazin-2-yl)benzamide

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PDB entries

Showing all 1 items

PDB-8d0a:
Crystal structure of human USP30 in complex with a covalent inhibitor 829 and a Fab

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