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- ChemComp-Y51: (1R,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y51
NameName: (1R,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid

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Chemical information

Composition
Formula: C22H35N3O8S / Number of atoms: 69 / Formula weight: 501.594 / Formal charge: 0
Others

7lkx

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y51 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LKX
History
Create componentFeb 3, 2021
Other modificationFeb 8, 2021
Modify nameFeb 9, 2021
Initial releaseFeb 17, 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

CACTVS 3.385CC(C)C[CH](NC(=O)OC[CH]1C[CH]2C[CH]1C=C2)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)OCC2CC3CC2C=C3

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)OC[C@H]1C[C@@H]2C[C@H]1C=C2)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(O)S(=O)(=O)O)NC(=O)OC[C@H]2C[C@@H]3C[C@H]2C=C3

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InChI

InChI 1.03InChI=1S/C22H35N3O8S/c1-12(2)7-17(25-22(29)33-11-16-9-13-3-4-14(16)8-13)20(27)24-18(21(28)34(30,31)32)10-15-5-6-23-19(15)26/h3-4,12-18,21,28H,5-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t13-,14+,15-,16+,17-,18-,21+/m0/s1

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InChIKey

InChI 1.03WZJYVJHLXCYWFV-NFFJHMNLSA-N

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PDB entries

Showing all 1 items

PDB-7lkx:
1.60 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3e

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