Chemical Components in the PDB

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MZ2 : Summary

Code

MZ2

One-letter code

X

Molecule name

(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

Systematic names

ProgramVersionName
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

Formula

C26 H24 F6 N2 O4 S2

Formal charge

0

Molecular weight

606.6 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(N(Cc1sccc1)CC(O)C(NC(=O)\C=C(/C)C(F)(F)F)Cc2ccccc2)c3cc(F)c(F)cc3F
SMILES CACTVS 3.341 CC(=CC(=O)N[CH](Cc1ccccc1)[CH](O)CN(Cc2sccc2)[S](=O)(=O)c3cc(F)c(F)cc3F)C(F)(F)F
SMILES OpenEye OEToolkits 1.5.0 CC(=CC(=O)NC(Cc1ccccc1)C(CN(Cc2cccs2)S(=O)(=O)c3cc(c(cc3F)F)F)O)C(F)(F)F
Canonical SMILES CACTVS 3.341 CC(=C\C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc2sccc2)[S](=O)(=O)c3cc(F)c(F)cc3F)/C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 C/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

IUPAC InChI

InChI=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

IUPAC InChI key

ZDEYHQOBNVRHPY-POAKBVNNSA-N
MZ2

wwPDB Information

Atom count

64 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-07-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned