9R6

(1R,2S,3R)-1-cyclopropyl-2-(iminomethyl)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propane-1,3-diol

Created:	2022-03-14
Last modified:	2022-06-01

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	3
Bond Count	43
Aromatic Bond Count	6

2D diagram of 9R6

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Chemical Component Summary
Name	(1R,2S,3R)-1-cyclopropyl-2-(iminomethyl)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propane-1,3-diol
Systematic Name (OpenEye OEToolkits)	(1~{R},2~{S},3~{R})-1-cyclopropyl-2-(iminomethyl)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propane-1,3-diol
Formula	C₁₅ H₁₈ F₃ N O₄ S
Molecular Weight	365.368
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[S](=O)(=O)c1cc(ccc1[CH](O)[CH](C=N)[CH](O)C2CC2)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)c1cc(ccc1C(C(C=N)C(C2CC2)O)O)C(F)(F)F
Canonical SMILES	CACTVS	3.385	C[S](=O)(=O)c1cc(ccc1[C@H](O)[C@@H](C=N)[C@H](O)C2CC2)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	2.0.7	[H]/N=C\[C@H]([C@H](c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)[C@@H](C2CC2)O
InChI	InChI	1.03	InChI=1S/C15H18F3NO4S/c1-24(22,23)12-6-9(15(16,17)18)4-5-10(12)14(21)11(7-19)13(20)8-2-3-8/h4-8,11,13-14,19-21H,2-3H2,1H3/b19-7-/t11-,13+,14-/m0/s1
InChIKey	InChI	1.03	GOAAJVFYZPNLHO-MAVPCDBQSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.