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- ChemComp-5RS: ~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[(1~{R},2~{R})-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5RS
NameName: ~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[(1~{R},2~{R})-1-(cyclopropylsulfonylcarbamoyl)-2-ethyl-cyclopropyl]carbamoyl]-4-(3-ethyl-7-methoxy-quinoxalin-2-yl)oxy-pyrrolidin-1-yl]-3,3- ...Name: ~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[(1~{R},2~{R})-1-(cyclopropylsulfonylcarbamoyl)-2-ethyl-cyclopropyl]carbamoyl]-4-(3-ethyl-7-methoxy-quinoxalin-2-yl)oxy-pyrrolidin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
Synonyms: MK-5172 linear analogue

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Chemical information

Composition
Formula: C36H52N6O9S / Number of atoms: 104 / Formula weight: 744.898 / Formal charge: 0
Others

5eqq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5RS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EQQ
History
Create componentNov 18, 2015
Initial releaseJan 13, 2016
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / 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

CACTVS 3.385CC[CH]1C[C]1(NC(=O)[CH]2C[CH](CN2C(=O)[CH](NC(=O)OC(C)(C)C)C(C)(C)C)Oc3nc4cc(OC)ccc4nc3CC)C(=O)N[S](=O)(=O)C5CC5
OpenEye OEToolkits 2.0.4CCc1c(nc2cc(ccc2n1)OC)OC3CC(N(C3)C(=O)C(C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC4(CC4CC)C(=O)NS(=O)(=O)C5CC5

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SMILES CANONICAL

CACTVS 3.385CC[C@@H]1C[C@]1(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)Oc3nc4cc(OC)ccc4nc3CC)C(=O)N[S](=O)(=O)C5CC5
OpenEye OEToolkits 2.0.4CCc1c(nc2cc(ccc2n1)OC)O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@]4(C[C@H]4CC)C(=O)NS(=O)(=O)C5CC5

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InChI

InChI 1.03InChI=1S/C36H52N6O9S/c1-10-20-18-36(20,32(45)41-52(47,48)23-13-14-23)40-29(43)27-17-22(50-30-24(11-2)37-25-15-12-21(49-9)16-26(25)38-30)19-42(27)31(44)28(34(3,4)5)39-33(46)51-35(6,7)8/h12,15-16,20,22-23,27-28H,10-11,13-14,17-19H2,1-9H3,(H,39,46)(H,40,43)(H,41,45)/t20-,22-,27+,28-,36-/m1/s1

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InChIKey

InChI 1.03QHOOZSSNIATKFV-ZCNUFEDYSA-N

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PDB entries

Showing all 2 items

PDB-5eqq:
Crystal structure of HCV NS3/4A WT protease in complex with 5172-Linear (MK-5172 linear analogue)

PDB-5etx:
Crystal structure of HCV NS3/4A protease A156T variant in complex with 5172-Linear (MK-5172 linear analogue)

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