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- ChemComp-Z1E: N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: Z1E
NameName: N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-[(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-(difluoromethyl)cyclopropyl]-L-prolinamide

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Chemical information

Composition
Formula: C34H44ClF2N5O9S / Number of atoms: 96 / Formula weight: 772.256 / Formal charge: 0
Others

6bqk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Z1E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BQK
History
Create componentNov 29, 2017
Initial releaseMar 21, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01C1(C(C1)C(F)F)(NC(C2N(C(C(NC(OC(C)(C)C)=O)C(C)(C)C)=O)CC(C2)Oc4c3cc(ccc3c(cn4)OC)Cl)=O)C(NS(C5CC5)(=O)=O)=O
CACTVS 3.385COc1cnc(O[CH]2C[CH](N(C2)C(=O)[CH](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C]3(C[CH]3C(F)F)C(=O)N[S](=O)(=O)C4CC4)c5cc(Cl)ccc15
OpenEye OEToolkits 2.0.6CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C(F)F)C(=O)NS(=O)(=O)C3CC3)Oc4c5cc(ccc5c(cn4)OC)Cl)NC(=O)OC(C)(C)C

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SMILES CANONICAL

CACTVS 3.385COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C(F)F)C(=O)N[S](=O)(=O)C4CC4)c5cc(Cl)ccc15
OpenEye OEToolkits 2.0.6CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C(F)F)C(=O)NS(=O)(=O)C3CC3)Oc4c5cc(ccc5c(cn4)OC)Cl)NC(=O)OC(C)(C)C

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InChI

InChI 1.03InChI=1S/C34H44ClF2N5O9S/c1-32(2,3)25(39-31(46)51-33(4,5)6)29(44)42-16-18(50-28-21-12-17(35)8-11-20(21)24(49-7)15-38-28)13-23(42)27(43)40-34(14-22(34)26(36)37)30(45)41-52(47,48)19-9-10-19/h8,11-12,15,18-19,22-23,25-26H,9-10,13-14,16H2,1-7H3,(H,39,46)(H,40,43)(H,41,45)/t18-,22+,23+,25-,34-/m1/s1

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InChIKey

InChI 1.03PSVSXONHXYMVQH-GGFAASIMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-[(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-(difluoromethyl)cyclopropyl]-L-prolinamide
OpenEye OEToolkits 2.0.6~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[(1~{R},2~{R})-2-[bis(fluoranyl)methyl]-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-chloranyl-4-methoxy-isoquinolin-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-6bqk:
CRYSTAL STRUCTURE OF HEPATIS C VIRUS PROTEASE (NS3) COMPLEXED WITH TRIPEPTIDIC ACYL SULFONAMIDE INHIBITOR (COMPOUND 18)

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