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- ChemComp-NNA: (1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbam... -

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Basic information

EntryDatabase: PDB chemical components / ID: NNA
NameName: (1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Synonyms: Narlaprevir, bound form

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Chemical information

Composition
Formula: C36H63N5O7S / Number of atoms: 112 / Formula weight: 709.98 / Formal charge: 0
Others

3lon

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NNA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LON
History
Create componentMar 9, 2010
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
Modify synonymsApr 6, 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 12.01O=C(N3C(C(=O)NC(CCCC)C(O)C(=O)NC1CC1)C2C(C)(C2C3)C)C(NC(=O)NC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(C)(C)C
CACTVS 3.370CCCC[CH](NC(=O)[CH]1[CH]2[CH](CN1C(=O)[CH](NC(=O)NC3(CCCCC3)C[S](=O)(=O)C(C)(C)C)C(C)(C)C)C2(C)C)[CH](O)C(=O)NC4CC4
OpenEye OEToolkits 1.7.0CCCCC(C(C(=O)NC1CC1)O)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C(C)(C)C)NC(=O)NC4(CCCCC4)CS(=O)(=O)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.370CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC3(CCCCC3)C[S](=O)(=O)C(C)(C)C)C(C)(C)C)C2(C)C)[C@@H](O)C(=O)NC4CC4
OpenEye OEToolkits 1.7.0CCCC[C@@H]([C@H](C(=O)NC1CC1)O)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(=O)NC4(CCCCC4)CS(=O)(=O)C(C)(C)C

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InChI

InChI 1.03InChI=1S/C36H63N5O7S/c1-10-11-15-24(27(42)30(44)37-22-16-17-22)38-29(43)26-25-23(35(25,8)9)20-41(26)31(45)28(33(2,3)4)39-32(46)40-36(18-13-12-14-19-36)21-49(47,48)34(5,6)7/h22-28,42H,10-21H2,1-9H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24-,25-,26-,27+,28+/m0/s1

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InChIKey

InChI 1.03BZXRATSZUNDEEV-FZFXNXQRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
OpenEye OEToolkits 1.7.0(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethyl-butanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

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PDB entries

Showing all 4 items

PDB-3lon:
HCV NS3-4a protease domain with ketoamide inhibitor narlaprevir

PDB-6xqt:
Room-temperature X-ray Crystal structure of SARS-CoV-2 main protease in complex with Narlaprevir

PDB-7d1o:
Crystal structure of SARS-Cov-2 main protease with narlaprevir

PDB-7jyc:
Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Narlaprevir

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