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- ChemComp-4YG: (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: 4YG
NameName: (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-[N-(methanesulfonyl)-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

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Chemical information

Composition
Formula: C28H39N5O6S2 / Number of atoms: 80 / Formula weight: 605.769 / Formal charge: 0
Others

7rfu

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4YG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RFU
History
Create componentJul 15, 2021
Initial releaseNov 10, 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

ACDLabs 12.01CC(C)C(NS(C)(=O)=O)C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(O)c1nc3ccccc3s1)C2(C)C
CACTVS 3.385CC(C)[CH](N[S](C)(=O)=O)C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)c4sc5ccccc5n4)C2(C)C
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)N1CC2C(C1C(=O)NC(CC3CCNC3=O)C(c4nc5ccccc5s4)O)C2(C)C)NS(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H](N[S](C)(=O)=O)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)c4sc5ccccc5n4)C2(C)C
OpenEye OEToolkits 2.0.7CC(C)[C@@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](c4nc5ccccc5s4)O)C2(C)C)NS(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C28H39N5O6S2/c1-14(2)21(32-41(5,38)39)27(37)33-13-16-20(28(16,3)4)22(33)25(36)30-18(12-15-10-11-29-24(15)35)23(34)26-31-17-8-6-7-9-19(17)40-26/h6-9,14-16,18,20-23,32,34H,10-13H2,1-5H3,(H,29,35)(H,30,36)/t15-,16-,18-,20-,21-,22-,23-/m0/s1

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InChIKey

InChI 1.03FSCAOQMZHZLHRY-DECHFVIOSA-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-oxopyrrolidin-3-yl]propan-2-yl}-3-[N-(methanesulfonyl)-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-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]-6,6-dimethyl-3-[(2~{S})-3-methyl-2-(methylsulfonylamino)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

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PDB entries

Showing all 1 items

PDB-7rfu:
Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor

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