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- ChemComp-Z1B: N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(2S)-1-[(cyclopr... -

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Basic information

EntryDatabase: PDB chemical components / ID: Z1B
NameName: N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(2S)-1-[(cyclopropylsulfonyl)amino]-4,4-difluoro-1-oxobutan-2-yl}-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-prolinamide

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Chemical information

Composition
Formula: C39H49F2N5O9S / Number of atoms: 105 / Formula weight: 801.896 / Formal charge: 0
Others

6bqj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Z1B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BQJ
History
Create componentNov 29, 2017
Initial releaseMar 21, 2018
External linksUniChem / ChemSpider / 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 12.01C4(Oc3c1c(cc(cc1)OC)nc(c2ccccc2)c3)CN(C(C4)C(=O)NC(C(NS(C5CC5)(=O)=O)=O)CC(F)F)C(C(NC(=O)OC(C)(C)C)C(C)(C)C)=O
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[CH](CC(F)F)C(=O)N[S](=O)(=O)C4CC4)cc(nc2c1)c5ccccc5
OpenEye OEToolkits 2.0.6CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC(CC(F)F)C(=O)NS(=O)(=O)C2CC2)Oc3cc(nc4c3ccc(c4)OC)c5ccccc5)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@@H](CC(F)F)C(=O)N[S](=O)(=O)C4CC4)cc(nc2c1)c5ccccc5
OpenEye OEToolkits 2.0.6CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NS(=O)(=O)C2CC2)Oc3cc(nc4c3ccc(c4)OC)c5ccccc5)NC(=O)OC(C)(C)C

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InChI

InChI 1.03InChI=1S/C39H49F2N5O9S/c1-38(2,3)33(44-37(50)55-39(4,5)6)36(49)46-21-24(18-30(46)35(48)43-29(20-32(40)41)34(47)45-56(51,52)25-14-15-25)54-31-19-27(22-11-9-8-10-12-22)42-28-17-23(53-7)13-16-26(28)31/h8-13,16-17,19,24-25,29-30,32-33H,14-15,18,20-21H2,1-7H3,(H,43,48)(H,44,50)(H,45,47)/t24-,29+,30+,33-/m1/s1

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InChIKey

InChI 1.03LGOOHMFDMLUYDW-RXAGJDKHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(2S)-1-[(cyclopropylsulfonyl)amino]-4,4-difluoro-1-oxobutan-2-yl}-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-prolinamide
OpenEye OEToolkits 2.0.6~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[(2~{S})-1-(cyclopropylsulfonylamino)-4,4-bis(fluoranyl)-1-oxidanylidene-butan-2-yl]carbamoyl]-4-(7-methoxy-2-phenyl-quinolin-4-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-6bqj:
CRYSTAL STRUCTURE OF HEPATIS C VIRUS PROTEASE (NS3) COMPLEXED WITH TRIPEPTIDIC ACYL SULFONAMIDE INHIBITOR (COMPOUND 16)

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