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- ChemComp-YN1: (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexy... -

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Basic information

EntryDatabase: PDB chemical components / ID: YN1
NameName: (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)methoxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid

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Chemical information

Composition
Formula: C24H43N3O8S / Number of atoms: 79 / Formula weight: 533.679 / Formal charge: 0
Others

7lzt

Type: non-polymer / PDB classification: HETAIN / Three letter code: YN1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LZT
History
Create componentMar 12, 2021
Initial releaseMar 24, 2021
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 12.01CC(C)CC(NC(=O)OCC1CCC(CCC)CC1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
CACTVS 3.385CCC[CH]1CC[CH](CC1)COC(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7CCCC1CCC(CC1)COC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(O)S(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.385CCC[C@H]1CC[C@@H](CC1)COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7CCCC1CCC(CC1)COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(O)S(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C24H43N3O8S/c1-4-5-16-6-8-17(9-7-16)14-35-24(31)27-19(12-15(2)3)22(29)26-20(23(30)36(32,33)34)13-18-10-11-25-21(18)28/h15-20,23,30H,4-14H2,1-3H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t16-,17-,18-,19-,20-,23-/m0/s1

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InChIKey

InChI 1.03ZJKUZJJPWZXFHP-LZVKGNEYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1s,4S)-4-propylcyclohexyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
OpenEye OEToolkits 2.0.7(2~{S})-2-[[(2~{S})-4-methyl-2-[(4-propylcyclohexyl)methoxycarbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid

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PDB entries

Showing all 1 items

PDB-7lzt:
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 8b

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