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- ChemComp-USK: (3~{S})-4-(4-hydroxyphenyl)-~{N}-oxidanyl-3-[5-[[(5-phenylthiophe... -

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Basic information

EntryDatabase: PDB chemical components / ID: USK
NameName: (3~{S})-4-(4-hydroxyphenyl)-~{N}-oxidanyl-3-[5-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]butanamide

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Chemical information

Composition
Formula: C23H23N5O5S2 / Number of atoms: 58 / Formula weight: 513.589 / Formal charge: 0
Others

7nup

Type: non-polymer / PDB classification: HETAIN / Three letter code: USK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NUP
History
Create componentMar 12, 2021
Initial releaseJun 22, 2022
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 3.385ONC(=O)C[CH](Cc1ccc(O)cc1)n2nncc2CN[S](=O)(=O)c3sc(cc3)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(s2)S(=O)(=O)NCc3cnnn3C(Cc4ccc(cc4)O)CC(=O)NO

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SMILES CANONICAL

CACTVS 3.385ONC(=O)C[C@H](Cc1ccc(O)cc1)n2nncc2CN[S](=O)(=O)c3sc(cc3)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(s2)S(=O)(=O)NCc3cnnn3[C@@H](Cc4ccc(cc4)O)CC(=O)NO

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InChI

InChI 1.03InChI=1S/C23H23N5O5S2/c29-20-8-6-16(7-9-20)12-18(13-22(30)26-31)28-19(14-24-27-28)15-25-35(32,33)23-11-10-21(34-23)17-4-2-1-3-5-17/h1-11,14,18,25,29,31H,12-13,15H2,(H,26,30)/t18-/m0/s1

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InChIKey

InChI 1.03YNJVRCJGXCXRMB-SFHVURJKSA-N

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PDB entries

Showing all 1 items

PDB-7nup:
Endoplasmic reticulum aminopeptidase 2 complexed with a mixed hydroxamic and sulfonyl ligand

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