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- ChemComp-IEV: (2~{R})-~{N}-[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: IEV
NameName: (2~{R})-~{N}-[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylphenyl]-3-phenyl-2-sulfanyl-propanamide

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Chemical information

Composition
Formula: C21H25NO6S2 / Number of atoms: 55 / Formula weight: 451.556 / Formal charge: 0
Others

7z68

Type: non-polymer / PDB classification: HETAIN / Three letter code: IEV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Z68
History
Create componentMar 14, 2022
Modify descriptorAug 22, 2022
Initial releaseSep 20, 2023
External linksUniChem / ChemSpider / PubChem / 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 3.385OC[CH]1O[CH](Sc2ccc(NC(=O)[CH](S)Cc3ccccc3)cc2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)SC3C(C(C(C(O3)CO)O)O)O)S

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@@H](Sc2ccc(NC(=O)[C@H](S)Cc3ccccc3)cc2)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@H](C(=O)Nc2ccc(cc2)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)S

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InChI

InChI 1.06InChI=1S/C21H25NO6S2/c23-11-15-17(24)18(25)19(26)21(28-15)30-14-8-6-13(7-9-14)22-20(27)16(29)10-12-4-2-1-3-5-12/h1-9,15-19,21,23-26,29H,10-11H2,(H,22,27)/t15-,16-,17+,18+,19-,21+/m1/s1

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InChIKey

InChI 1.06HPCWXOFHBXEOLS-SPGUCQGKSA-N

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PDB entries

Showing all 1 items

PDB-7z68:
Pseudomonas aeruginosa Elastase in complex with a Thiol based inhibitor (R-and S-configured)

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