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- ChemComp-MZ2: (2E)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYLMETHYL)[(2,4,5-TR... -

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Basic information

EntryDatabase: PDB chemical components / ID: MZ2
NameName: (2E)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{(2-thienylmethyl)[(2,4,5-trifluorophenyl)sulfonyl]amino}propyl]-4,4,4-trifluoro-3-methylbut-2-enamide

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Chemical information

Composition
Formula: C26H24F6N2O4S2 / Number of atoms: 64 / Formula weight: 606.6 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: MZ2 / Ideal coordinates details: Corina
History
Create componentJul 12, 2007
Modify descriptorJun 4, 2011
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 10.04O=S(=O)(N(Cc1sccc1)CC(O)C(NC(=O)\C=C(/C)C(F)(F)F)Cc2ccccc2)c3cc(F)c(F)cc3F
CACTVS 3.341CC(=CC(=O)N[CH](Cc1ccccc1)[CH](O)CN(Cc2sccc2)[S](=O)(=O)c3cc(F)c(F)cc3F)C(F)(F)F
OpenEye OEToolkits 1.5.0CC(=CC(=O)NC(Cc1ccccc1)C(CN(Cc2cccs2)S(=O)(=O)c3cc(c(cc3F)F)F)O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341CC(=C\C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc2sccc2)[S](=O)(=O)c3cc(F)c(F)cc3F)/C(F)(F)F
OpenEye OEToolkits 1.5.0C/C(=C\C(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](Cc2cccs2)S(=O)(=O)c3cc(c(cc3F)F)F)O)/C(F)(F)F

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InChI

InChI 1.03InChI=1S/C26H24F6N2O4S2/c1-16(26(30,31)32)10-25(36)33-22(11-17-6-3-2-4-7-17)23(35)15-34(14-18-8-5-9-39-18)40(37,38)24-13-20(28)19(27)12-21(24)29/h2-10,12-13,22-23,35H,11,14-15H2,1H3,(H,33,36)/b16-10+/t22-,23+/m0/s1

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InChIKey

InChI 1.03ZDEYHQOBNVRHPY-POAKBVNNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2E)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{(thiophen-2-ylmethyl)[(2,4,5-trifluorophenyl)sulfonyl]amino}propyl]-4,4,4-trifluoro-3-methylbut-2-enamide
OpenEye OEToolkits 1.5.0(E)-4,4,4-trifluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonyl-amino]butan-2-yl]-3-methyl-but-2-enamide

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PDB-2qhz:
Crystal structure of protease inhibitor, MIT-1-AC87 in complex with wild type HIV-1 protease

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