ZXQ

{(3R,7S)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-2,3,4,7-tetrahydro-1,2-oxaborepin-7-yl}acetic acid

Created:2022-01-13
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count37
Chiral Atom Count2
Bond Count38
Aromatic Bond Count5
2D diagram of ZXQ

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Chemical Component Summary

Name{(3R,7S)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-2,3,4,7-tetrahydro-1,2-oxaborepin-7-yl}acetic acid
Systematic Name (OpenEye OEToolkits)2-[(3~{R},7~{S})-2-oxidanyl-3-(2-thiophen-2-ylethanoylamino)-4,7-dihydro-3~{H}-1,2-oxaborepin-7-yl]ethanoic acid
FormulaC13 H16 B N O5 S
Molecular Weight309.146
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC1CC=CC(CC(=O)O)OB1O)Cc1cccs1
SMILESCACTVS3.385OB1O[CH](CC(O)=O)C=CC[CH]1NC(=O)Cc2sccc2
SMILESOpenEye OEToolkits2.0.7B1(C(CC=CC(O1)CC(=O)O)NC(=O)Cc2cccs2)O
Canonical SMILESCACTVS3.385 OB1O[C@@H](CC(O)=O)C=CC[C@@H]1NC(=O)Cc2sccc2
Canonical SMILESOpenEye OEToolkits2.0.7 B1([C@H](CC=C[C@@H](O1)CC(=O)O)NC(=O)Cc2cccs2)O
InChIInChI1.03 InChI=1S/C13H16BNO5S/c16-12(8-10-4-2-6-21-10)15-11-5-1-3-9(7-13(17)18)20-14(11)19/h1-4,6,9,11,19H,5,7-8H2,(H,15,16)(H,17,18)/t9-,11+/m1/s1
InChIKeyInChI1.03 JQVILEFLUQMOSI-KOLCDFICSA-N

Related Resource References

Resource NameReference
PubChem 66747220