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- ChemComp-2R8: N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cycl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2R8
NameName: N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-4-[(6-methoxyisoquinolin-1-yl)oxy]-L-prolinamide

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Chemical information

Composition
Formula: C35H47N5O9S / Number of atoms: 97 / Formula weight: 713.841 / Formal charge: 0
Others

4nwk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2R8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NWK
History
Create componentJan 10, 2014
Initial releaseMar 26, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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(N5C(C(=O)NC2(C(=O)NS(=O)(=O)C1CC1)CC2/C=C)CC(Oc3nccc4c3ccc(OC)c4)C5)C(NC(=O)OC(C)(C)C)C(C)(C)C
CACTVS 3.385COc1ccc2c(O[CH]3C[CH](N(C3)C(=O)[CH](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C]4(C[CH]4C=C)C(=O)N[S](=O)(=O)C5CC5)nccc2c1
OpenEye OEToolkits 1.7.6CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3CC3)Oc4c5ccc(cc5ccn4)OC)NC(=O)OC(C)(C)C

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SMILES CANONICAL

CACTVS 3.385COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]4(C[C@H]4C=C)C(=O)N[S](=O)(=O)C5CC5)nccc2c1
OpenEye OEToolkits 1.7.6CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CC3)Oc4c5ccc(cc5ccn4)OC)NC(=O)OC(C)(C)C

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InChI

InChI 1.03InChI=1S/C35H47N5O9S/c1-9-21-18-35(21,31(43)39-50(45,46)24-11-12-24)38-28(41)26-17-23(48-29-25-13-10-22(47-8)16-20(25)14-15-36-29)19-40(26)30(42)27(33(2,3)4)37-32(44)49-34(5,6)7/h9-10,13-16,21,23-24,26-27H,1,11-12,17-19H2,2-8H3,(H,37,44)(H,38,41)(H,39,43)/t21-,23-,26+,27-,35-/m1/s1

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InChIKey

InChI 1.03IYWRCNFZPNEADN-CXODAYGWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-4-[(6-methoxyisoquinolin-1-yl)oxy]-L-prolinamide
OpenEye OEToolkits 1.7.6tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenyl-cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxy-pyrrolidin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-4nwk:
Crystal structure of hepatis c virus protease (ns3) complexed with bms-605339 aka n-(tert-butoxycarbonyl)-3-me thyl-l-valyl-(4r)-n-((1r,2s)-1-((cyclopropylsulfonyl)carba moyl)-2-vinylcyclopropyl)-4-((6-methoxy-1-isoquinolinyl)ox y)-l-prolinamide

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