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- ChemComp-ITG: (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: ITG
NameName: (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid

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Chemical information

Composition
Formula: C21H37N3O8S / Number of atoms: 70 / Formula weight: 491.599 / Formal charge: 0
Others

7tq6

Type: non-polymer / PDB classification: HETAIN / Three letter code: ITG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TQ6
History
Create componentJan 27, 2022
Modify coordinatesJan 27, 2022
Initial releaseFeb 9, 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

ACDLabs 12.01CC(C)CC(NC(=O)OCC1CC1CCC)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
CACTVS 3.385CCC[CH]1C[CH]1COC(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7CCCC1CC1COC(=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]1C[C@H]1COC(=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 2.0.7CCC[C@@H]1C[C@H]1COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)S(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C21H37N3O8S/c1-4-5-13-9-15(13)11-32-21(28)24-16(8-12(2)3)19(26)23-17(20(27)33(29,30)31)10-14-6-7-22-18(14)25/h12-17,20,27H,4-11H2,1-3H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t13-,14+,15+,16+,17+,20-/m1/s1

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InChIKey

InChI 1.03ZYXQADHLOGEXOL-KAPKYQHQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
OpenEye OEToolkits 2.0.7(1~{R},2~{S})-2-[[(2~{S})-4-methyl-2-[[(1~{R},2~{R})-2-propylcyclopropyl]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-7tq6:
Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 13d

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