BX9

[(R)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid

Created:	2019-03-27
Last modified:	2019-07-17

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1 entries where BX9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	2
Bond Count	33
Aromatic Bond Count	6

2D diagram of BX9

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Chemical Component Summary
Name	[(R)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid
Systematic Name (OpenEye OEToolkits)	[(~{R})-(4-fluorophenyl)-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid
Formula	C₁₁ H₁₅ B F N O₃ S
Molecular Weight	271.116
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH](CS)C(=O)N[CH](B(O)O)c1ccc(F)cc1
SMILES	OpenEye OEToolkits	2.0.6	B(C(c1ccc(cc1)F)NC(=O)C(C)CS)(O)O
Canonical SMILES	CACTVS	3.385	C[C@H](CS)C(=O)N[C@H](B(O)O)c1ccc(F)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.6	B([C@H](c1ccc(cc1)F)NC(=O)[C@H](C)CS)(O)O
InChI	InChI	1.03	InChI=1S/C11H15BFNO3S/c1-7(6-18)11(15)14-10(12(16)17)8-2-4-9(13)5-3-8/h2-5,7,10,16-18H,6H2,1H3,(H,14,15)/t7-,10+/m1/s1
InChIKey	InChI	1.03	CDDJMEDWZMPIRW-XCBNKYQSSA-N

Related Resource References

Resource Name	Reference
PubChem	138753149

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