Chemical Components in the PDB

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K60 : Summary

Code

K60

One-letter code

X

Molecule name

5S)-N-[(1S,2R)-3-[(1,3-Benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-oxo-3-[3-(tr ifluoromethyl)phenyl]-5-oxazolidinecarboxamide

Systematic names

ProgramVersionName
ACDLabs 10.04 (5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide
OpenEye OEToolkits 1.5.0 (5S)-N-[(2S,3R)-4-(1,3-benzodioxol-5-ylsulfonyl-(2-methylpropyl)amino)-3-hydroxy-1-phenyl-butan-2-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide

Formula

C32 H34 F3 N3 O8 S

Formal charge

0

Molecular weight

677.688 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(F)c1cc(ccc1)N5C(=O)OC(C(=O)NC(Cc2ccccc2)C(O)CN(CC(C)C)S(=O)(=O)c3ccc4OCOc4c3)C5
SMILES CACTVS 3.341 CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH]2CN(C(=O)O2)c3cccc(c3)C(F)(F)F)[S](=O)(=O)c4ccc5OCOc5c4
SMILES OpenEye OEToolkits 1.5.0 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)C2CN(C(=O)O2)c3cccc(c3)C(F)(F)F)O)S(=O)(=O)c4ccc5c(c4)OCO5
Canonical SMILES CACTVS 3.341 CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3cccc(c3)C(F)(F)F)[S](=O)(=O)c4ccc5OCOc5c4
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3cccc(c3)C(F)(F)F)O)S(=O)(=O)c4ccc5c(c4)OCO5

IUPAC InChI

InChI=1S/C32H34F3N3O8S/c1-20(2)16-37(47(42,43)24-11-12-27-28(15-24)45-19-44-27)17-26(39)25(13-21-7-4-3-5-8-21)36-30(40)29-18-38(31(41)46-29)23-10-6-9-22(14-23)32(33,34)35/h3-12,14-15,20,25-26,29,39H,13,16-19H2,1-2H3,(H,36,40)/t25-,26+,29-/m0/s1

IUPAC InChI key

IAINWMUGEQGIGE-HFASVGIHSA-N
K60

wwPDB Information

Atom count

81 (47 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-03-06

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned