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- ChemComp-S8H: (2~{S})-2-azanyl-5-oxidanylidene-5-[[(2~{S})-1-oxidanylidene-1-[(... -

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Basic information

EntryDatabase: PDB chemical components / ID: S8H
NameName: (2~{S})-2-azanyl-5-oxidanylidene-5-[[(2~{S})-1-oxidanylidene-1-[(2-oxidanylidene-2-propan-2-yloxy-ethyl)amino]-3-sulfanyl-propan-2-yl]amino]pentanoic acid

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Chemical information

Composition
Formula: C13H23N3O6S / Number of atoms: 46 / Formula weight: 349.403 / Formal charge: 0
Others

7ax6

Type: non-polymer / PDB classification: HETAIN / Three letter code: S8H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AX6
History
Create componentNov 11, 2020
Initial releaseDec 2, 2020
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)OC(=O)CNC(=O)[CH](CS)NC(=O)CC[CH](N)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)OC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.385CC(C)OC(=O)CNC(=O)[C@@H](CS)NC(=O)CC[C@H](N)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)OC(=O)CNC(=O)[C@@H](CS)NC(=O)CC[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C13H23N3O6S/c1-7(2)22-11(18)5-15-12(19)9(6-23)16-10(17)4-3-8(14)13(20)21/h7-9,23H,3-6,14H2,1-2H3,(H,15,19)(H,16,17)(H,20,21)/t8-,9+/m0/s1

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InChIKey

InChI 1.03MVNCPACIPXNJIW-DTWKUNHWSA-N

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PDB entries

Showing all 1 items

PDB-7ax6:
Structure of SARS-CoV-2 Main Protease bound to Glutathione isopropyl ester

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