K54

(5S)-N-{(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide

Created:	2010-05-12
Last modified:	2021-03-13

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1 entries where K54 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	80
Chiral Atom Count	3
Bond Count	84
Aromatic Bond Count	22

2D diagram of K54

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Chemical Component Summary
Name	(5S)-N-{(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide
Synonyms	(5S)-N-[(1S,2R)-3-[(6-Benzothiazolylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-oxo-3-[2-(trifluoromethyl)phenyl]oxazolidine-5-carboxamide
Systematic Name (OpenEye OEToolkits)	(5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenyl-butan-2-yl]-2-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide
Formula	C₃₂ H₃₃ F₃ N₄ O₆ S₂
Molecular Weight	690.753
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1ccccc1N5C(=O)OC(C(=O)NC(Cc2ccccc2)C(O)CN(CC(C)C)S(=O)(=O)c3ccc4ncsc4c3)C5
SMILES	CACTVS	3.370	CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH]2CN(C(=O)O2)c3ccccc3C(F)(F)F)[S](=O)(=O)c4ccc5ncsc5c4
SMILES	OpenEye OEToolkits	1.7.0	CC(C)CN(CC(C(Cc1ccccc1)NC(=O)C2CN(C(=O)O2)c3ccccc3C(F)(F)F)O)S(=O)(=O)c4ccc5c(c4)scn5
Canonical SMILES	CACTVS	3.370	CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3ccccc3C(F)(F)F)[S](=O)(=O)c4ccc5ncsc5c4
Canonical SMILES	OpenEye OEToolkits	1.7.0	CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3ccccc3C(F)(F)F)O)S(=O)(=O)c4ccc5c(c4)scn5
InChI	InChI	1.03	InChI=1S/C32H33F3N4O6S2/c1-20(2)16-38(47(43,44)22-12-13-24-29(15-22)46-19-36-24)17-27(40)25(14-21-8-4-3-5-9-21)37-30(41)28-18-39(31(42)45-28)26-11-7-6-10-23(26)32(33,34)35/h3-13,15,19-20,25,27-28,40H,14,16-18H2,1-2H3,(H,37,41)/t25-,27+,28-/m0/s1
InChIKey	InChI	1.03	NMADTNHSJGJGDP-ITHJLQSDSA-N

Related Resource References

Resource Name	Reference
PubChem	46942364
ChEMBL	CHEMBL1233804

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