WXM

2-[(3~{R},6~{S})-2,2-bis(oxidanyl)-3-(2-thiophen-2-ylethanoylamino)-1-oxa-2-boranuidacyclohex-6-yl]ethanoic acid

Created:	2019-12-11
Last modified:	2020-08-12

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1 entries where WXM is found as a standalone ligand

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Chemical Details
Formal Charge	-1
Atom Count	38
Chiral Atom Count	2
Bond Count	39
Aromatic Bond Count	5

2D diagram of WXM

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Chemical Component Summary
Name	2-[(3~{R},6~{S})-2,2-bis(oxidanyl)-3-(2-thiophen-2-ylethanoylamino)-1-oxa-2-boranuidacyclohex-6-yl]ethanoic acid
Systematic Name (OpenEye OEToolkits)	2-[(3~{R},6~{S})-2,2-bis(oxidanyl)-3-(2-thiophen-2-ylethanoylamino)-1-oxa-2-boranuidacyclohex-6-yl]ethanoic acid
Formula	C₁₂ H₁₇ B N O₆ S
Molecular Weight	314.142
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)C[CH]1CC[CH](NC(=O)Cc2sccc2)[B-](O)(O)O1
SMILES	OpenEye OEToolkits	2.0.7	[B-]1(C(CCC(O1)CC(=O)O)NC(=O)Cc2cccs2)(O)O
Canonical SMILES	CACTVS	3.385	OC(=O)C[C@@H]1CC[C@H](NC(=O)Cc2sccc2)[B-](O)(O)O1
Canonical SMILES	OpenEye OEToolkits	2.0.7	[B-]1([C@H](CC[C@H](O1)CC(=O)O)NC(=O)Cc2cccs2)(O)O
InChI	InChI	1.03	InChI=1S/C12H17BNO6S/c15-11(7-9-2-1-5-21-9)14-10-4-3-8(6-12(16)17)20-13(10,18)19/h1-2,5,8,10,18-19H,3-4,6-7H2,(H,14,15)(H,16,17)/q-1/t8-,10-/m0/s1
InChIKey	InChI	1.03	ZHOJKQMRDCUTLH-WPRPVWTQSA-N

Related Resource References

Resource Name	Reference
PubChem	91666466

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.