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- ChemComp-I1W: (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)... -

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Basic information

EntryDatabase: PDB chemical components / ID: I1W
NameName: (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxo(1-~2~H)pyrrolidin-3-yl]propan-2-yl}-3-{N-[tert-butyl(~2~H)carbamoyl]-3-methyl-L-(N-~2~H)valyl}-6,6-dimethyl-3- ...Name: (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxo(1-~2~H)pyrrolidin-3-yl]propan-2-yl}-3-{N-[tert-butyl(~2~H)carbamoyl]-3-methyl-L-(N-~2~H)valyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-(~2~H)carboxamide

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Chemical information

Composition
Formula: C33H48N6O5S / Number of atoms: 93 / Formula weight: 640.836 / Formal charge: 0
Others

7tdu

Type: non-polymer / PDB classification: HETAIN / Three letter code: I1W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TDU
History
Create componentJan 6, 2022
Initial releaseMar 2, 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)(C)N([2H])C(=O)N([2H])C(C(=O)N1CC2C(C1C(=O)N([2H])C(CC1CCN([2H])C1=O)C(O)c1nc3ccccc3s1)C2(C)C)C(C)(C)C
CACTVS 3.385CC(C)(C)N(C(=O)N([CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N([CH](C[CH]3CCN(C3=O)[2H])[CH](O)c4sc5ccccc5n4)[2H])C2(C)C)C(C)(C)C)[2H])[2H]
OpenEye OEToolkits 2.0.7CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCNC3=O)C(c4nc5ccccc5s4)O)C

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)N(C(=O)N([C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N([C@@H](C[C@@H]3CCN(C3=O)[2H])[C@H](O)c4sc5ccccc5n4)[2H])C2(C)C)C(C)(C)C)[2H])[2H]
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)NC(C)(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](c4nc5ccccc5s4)O)C

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InChI

InChI 1.03InChI=1S/C33H48N6O5S/c1-31(2,3)25(37-30(44)38-32(4,5)6)29(43)39-16-18-22(33(18,7)8)23(39)27(42)35-20(15-17-13-14-34-26(17)41)24(40)28-36-19-11-9-10-12-21(19)45-28/h9-12,17-18,20,22-25,40H,13-16H2,1-8H3,(H,34,41)(H,35,42)(H2,37,38,44)/t17-,18-,20-,22-,23-,24-,25+/m0/s1/i/hD4

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InChIKey

InChI 1.03ARSJHDLARMCGPB-GBACRSPZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxo(1-~2~H)pyrrolidin-3-yl]propan-2-yl}-3-{N-[tert-butyl(~2~H)carbamoyl]-3-methyl-L-(N-~2~H)valyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-(~2~H)carboxamide
OpenEye OEToolkits 2.0.7(1~{R},2~{S},5~{S})-~{N}-[(1~{S},2~{S})-1-(1,3-benzothiazol-2-yl)-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

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PDB entries

Showing all 1 items

PDB-7tdu:
Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-1

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