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- ChemComp-SU3: (5R,7S,10S)-10-tert-butyl-N-{(1R,2R)-1-[(cyclopropylsulfonyl)carb... -

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Basic information

EntryDatabase: PDB chemical components / ID: SU3
NameName: (5R,7S,10S)-10-tert-butyl-N-{(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethylcyclopropyl}-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro-1H,5H-2,23:5,8-dimethano- ...Name: (5R,7S,10S)-10-tert-butyl-N-{(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethylcyclopropyl}-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosine-7(3H)-carboxamide
Synonyms: vaniprevir; MK-7009

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Chemical information

Composition
Formula: C38H55N5O9S / Number of atoms: 108 / Formula weight: 757.936 / Formal charge: 0
Others

3su3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SU3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SU3
History
Create componentAug 4, 2011
Modify synonymsAug 25, 2011
Initial releaseAug 31, 2012
Modify synonymsMay 27, 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)C5(NC(=O)C2N3C(=O)C(NC(=O)OCC(C)(C)CCCCc1cccc4c1CN(C(=O)OC(C2)C3)C4)C(C)(C)C)CC5CC)C6CC6
CACTVS 3.370CC[CH]1C[C]1(NC(=O)[CH]2C[CH]3C[N]2C(=O)[CH](NC(=O)OCC(C)(C)CCCCc4cccc5C[N](Cc45)C(=O)O3)C(C)(C)C)C(=O)N[S](=O)(=O)C6CC6
OpenEye OEToolkits 1.7.2CCC1CC1(C(=O)NS(=O)(=O)C2CC2)NC(=O)C3CC4CN3C(=O)C(NC(=O)OCC(CCCCc5cccc6c5CN(C6)C(=O)O4)(C)C)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.370CC[C@@H]1C[C@]1(NC(=O)[C@@H]2C[C@@H]3C[N@@]2C(=O)[C@@H](NC(=O)OCC(C)(C)CCCCc4cccc5C[N@@](Cc45)C(=O)O3)C(C)(C)C)C(=O)N[S](=O)(=O)C6CC6
OpenEye OEToolkits 1.7.2CC[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]3C[C@@H]4CN3C(=O)[C@@H](NC(=O)OCC(CCCCc5cccc6c5CN(C6)C(=O)O4)(C)C)C(C)(C)C

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InChI

InChI 1.03InChI=1S/C38H55N5O9S/c1-7-25-18-38(25,33(46)41-53(49,50)27-14-15-27)40-31(44)29-17-26-20-43(29)32(45)30(36(2,3)4)39-34(47)51-22-37(5,6)16-9-8-11-23-12-10-13-24-19-42(21-28(23)24)35(48)52-26/h10,12-13,25-27,29-30H,7-9,11,14-22H2,1-6H3,(H,39,47)(H,40,44)(H,41,46)/t25-,26-,29+,30-,38-/m1/s1

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InChIKey

InChI 1.03KUQWGLQLLVFLSM-ONAXAZCASA-N

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PDB entries

Showing all 5 items

PDB-3su3:
Crystal structure of NS3/4A protease in complex with vaniprevir

PDB-3su4:
Crystal structure of NS3/4A protease variant R155K in complex with vaniprevir

PDB-3su5:
Crystal structure of NS3/4A protease variant D168A in complex with vaniprevir

PDB-3su6:
Crystal structure of NS3/4A protease variant A156T in complex with vaniprevir

PDB-5esb:
Crystal structure of a genotype 1a/3a chimeric HCV NS3/4A protease in complex with Vaniprevir

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