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- ChemComp-ET6: (1S,2S)-1-hydroxy-2-{[N-({[2-(methanesulfonyl)-2-azaspiro[3.3]hep... -

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Basic information

EntryDatabase: PDB chemical components / ID: ET6
NameName: (1S,2S)-1-hydroxy-2-{[N-({[2-(methanesulfonyl)-2-azaspiro[3.3]heptan-6-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

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Chemical information

Composition
Formula: C21H36N4O10S2 / Number of atoms: 73 / Formula weight: 568.661 / Formal charge: 0
Others

7t44

Type: non-polymer / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7T44
History
Create componentDec 10, 2021
Modify coordinatesDec 14, 2021
Initial releaseDec 22, 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 12.01O=S(C)(=O)N1CC2(CC(C2)OC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(O)S(=O)(=O)O)C1
CACTVS 3.385CC(C)C[CH](NC(=O)OC1CC2(C1)CN(C2)[S](C)(=O)=O)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CN(C3)S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)OC1CC2(C1)CN(C2)[S](C)(=O)=O)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CN(C3)S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C21H36N4O10S2/c1-12(2)6-15(24-20(29)35-14-8-21(9-14)10-25(11-21)36(3,30)31)18(27)23-16(19(28)37(32,33)34)7-13-4-5-22-17(13)26/h12-16,19,28H,4-11H2,1-3H3,(H,22,26)(H,23,27)(H,24,29)(H,32,33,34)/t13-,15-,16-,19-/m0/s1

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InChIKey

InChI 1.03MQSKUPXMBXNALP-FJXLLPKBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,2S)-1-hydroxy-2-{[N-({[2-(methanesulfonyl)-2-azaspiro[3.3]heptan-6-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
OpenEye OEToolkits 2.0.7(1~{S},2~{S})-2-[[(2~{S})-4-methyl-2-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)oxycarbonylamino]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-7t44:
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 4c

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