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- ChemComp-T43: 2,2,2-trifluoro-N-{(2S)-1-[(1R,2S,5S)-2-({(2S)-1-(4-fluoro-1,3-be... -

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Basic information

EntryDatabase: PDB chemical components / ID: T43
NameName: 2,2,2-trifluoro-N-{(2S)-1-[(1R,2S,5S)-2-({(2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamothioyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3- ...Name: 2,2,2-trifluoro-N-{(2S)-1-[(1R,2S,5S)-2-({(2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamothioyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}acetamide

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Chemical information

Composition
Formula: C30H35F4N5O4S2 / Number of atoms: 80 / Formula weight: 669.754 / Formal charge: 0
Others

8dpr

Type: non-polymer / PDB classification: HETAIN / Three letter code: T43 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DPR
History
Create componentJul 18, 2022
Initial releaseAug 24, 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(=S)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(=S)N[CH](C[CH]3CCNC3=O)C(=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(=S)NC(CC3CCNC3=O)C(=O)c4nc5c(cccc5s4)F)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(=S)N[C@@H](C[C@@H]3CCNC3=O)C(=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(=S)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c4nc5c(cccc5s4)F)C

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InChI

InChI 1.06InChI=1S/C30H35F4N5O4S2/c1-28(2,3)22(38-27(43)30(32,33)34)26(42)39-12-14-18(29(14,4)5)20(39)24(44)36-16(11-13-9-10-35-23(13)41)21(40)25-37-19-15(31)7-6-8-17(19)45-25/h6-8,13-14,16,18,20,22H,9-12H2,1-5H3,(H,35,41)(H,36,44)(H,38,43)/t13-,14-,16-,18-,20-,22+/m0/s1

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InChIKey

InChI 1.06GDKLDALGJZVEKT-MCUUEWDYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,2,2-trifluoro-N-{(2S)-1-[(1R,2S,5S)-2-({(2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamothioyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}acetamide
OpenEye OEToolkits 2.0.72,2,2-tris(fluoranyl)-~{N}-[(2~{S})-1-[(1~{R},2~{S},5~{S})-2-[[(2~{S})-1-(4-fluoranyl-1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamothioyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]ethanamide

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PDB entries

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PDB-8dpr:
Crystal structure of SARS-CoV-2 main protease in complex with inhibitor TKB-248

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