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Summary Geometry Related PDB entries

YMK

Summary

Name:	(2~{R})-3-bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boranyloxypropane-1,2-diol
Formula:	C13 H15 B F6 N4 O3
Formal charge:	0
Formula weight:	400.085 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{R})-3-bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boranyloxypropane-1,2-diol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H15BF6N4O3/c1-23-10(3-8(21-23)12(15,16)17)14(27-6-7(26)5-25)11-4-9(13(18,19)20)22-24(11)2/h3-4,7,25-26H,5-6H2,1-2H3/t7-/m1/s1
InChIKey	InChI	1.06	ZMDZOWFKTCAOKY-SSDOTTSWSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(cc1B(OC[C@H](O)CO)c2cc(nn2C)C(F)(F)F)C(F)(F)F
SMILES	CACTVS	3.385	Cn1nc(cc1B(OC[CH](O)CO)c2cc(nn2C)C(F)(F)F)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	B(c1cc(nn1C)C(F)(F)F)(c2cc(nn2C)C(F)(F)F)OC[C@@H](CO)O
SMILES	OpenEye OEToolkits	2.0.7	B(c1cc(nn1C)C(F)(F)F)(c2cc(nn2C)C(F)(F)F)OCC(CO)O

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