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- ChemComp-T2L: (1R,2S,5S)-N-{(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydrox... -

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Basic information

EntryDatabase: PDB chemical components / ID: T2L
NameName: (1R,2S,5S)-N-{(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

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Chemical information

Composition
Formula: C30H37F4N5O5S / Number of atoms: 82 / Formula weight: 655.704 / Formal charge: 0
Others

8dox

Type: non-polymer / PDB classification: HETAIN / Three letter code: T2L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DOX
History
Create componentJul 15, 2022
Other modificationAug 2, 2022
Initial releaseSep 21, 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 12.01FC(F)(F)C(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(O)c1nc3c(F)cccc3s1)C2(C)C)C(C)(C)C
CACTVS 3.385CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)c4sc5cccc(F)c5n4)C2(C)C
OpenEye OEToolkits 2.0.7CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)C(=O)NC(CC3CCNC3=O)C(c4nc5c(cccc5s4)F)O)C

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)c4sc5cccc(F)c5n4)C2(C)C
OpenEye OEToolkits 2.0.7CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](c4nc5c(cccc5s4)F)O)C

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InChI

InChI 1.06InChI=1S/C30H37F4N5O5S/c1-28(2,3)22(38-27(44)30(32,33)34)26(43)39-12-14-18(29(14,4)5)20(39)24(42)36-16(11-13-9-10-35-23(13)41)21(40)25-37-19-15(31)7-6-8-17(19)45-25/h6-8,13-14,16,18,20-22,40H,9-12H2,1-5H3,(H,35,41)(H,36,42)(H,38,44)/t13-,14-,16-,18-,20-,21-,22+/m0/s1

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InChIKey

InChI 1.06HZJVVPOOURAASY-SWSSSNQJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S,5S)-N-{(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
OpenEye OEToolkits 2.0.7(1~{R},2~{S},5~{S})-3-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-~{N}-[(1~{S},2~{S})-1-(4-fluoranyl-1,3-benzothiazol-2-yl)-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

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PDB entries

Showing all 3 items

PDB-8dox:
Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-245

PDB-9arq:
Crystal structure of SARS-CoV-2 main protease (authentic protein) in complex with an inhibitor TKB-245

PDB-9ars:
Crystal structure of SARS-CoV-2 main protease E166V mutant in complex with an inhibitor TKB-245

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