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- ChemComp-SUE: (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfo... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: SUE
NameName: (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di
Synonyms: Grazoprevir, MK-5172

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Chemical information

Composition
Formula: C38H50N6O9S / Number of atoms: 104 / Formula weight: 766.903 / Formal charge: 0
Others

3sud

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SUE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SUD
History
Create componentAug 4, 2011
Other modificationSep 6, 2012
Initial releaseSep 14, 2012
Modify synonymsNov 30, 2019
Modify synonymsJun 5, 2020
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=S(=O)(NC(=O)C6(NC(=O)C1N2C(=O)C(NC(=O)OC5C(CCCCCc3nc4c(nc3OC(C1)C2)cc(OC)cc4)C5)C(C)(C)C)CC6/C=C)C7CC7
CACTVS 3.370COc1ccc2nc3CCCCC[CH]4C[CH]4OC(=O)N[CH](C(=O)[N]5C[CH](C[CH]5C(=O)N[C]6(C[CH]6C=C)C(=O)N[S](=O)(=O)C7CC7)Oc3nc2c1)C(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)(C)C1C(=O)N2CC(CC2C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4)Oc5c(nc6ccc(cc6n5)OC)CCCCCC7CC7OC(=O)N1

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SMILES CANONICAL

CACTVS 3.370COc1ccc2nc3CCCCC[C@@H]4C[C@H]4OC(=O)N[C@H](C(=O)[N@]5C[C@@H](C[C@H]5C(=O)N[C@@]6(C[C@H]6C=C)C(=O)N[S](=O)(=O)C7CC7)Oc3nc2c1)C(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)(C)[C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C4CC4)Oc5c(nc6ccc(cc6n5)OC)CCCCC[C@@H]7C[C@H]7OC(=O)N1

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InChI

InChI 1.03InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1

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InChIKey

InChI 1.03OBMNJSNZOWALQB-NCQNOWPTSA-N

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PDB entries

Showing all 6 items

PDB-3sud:
Crystal structure of NS3/4A protease in complex with MK-5172

PDB-3sue:
Crystal structure of NS3/4A protease variant R155K in complex with MK-5172

PDB-3suf:
Crystal structure of NS3/4A protease variant D168A in complex with MK-5172

PDB-3sug:
Crystal structure of NS3/4A protease variant A156T in complex with MK-5172

PDB-6c2m:
Crystal structure of HCV NS3/4A protease variant Y56H in complex with MK-5172

PDB-6p6q:
HCV NS3/4A protease domain of genotype 1a3a chimera in complex with grazoprevir

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