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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3 entries where ZXQ is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	2
Bond Count	38
Aromatic Bond Count	5

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
Formula	C₁₃ H₁₆ B N O₅ S
Molecular Weight	309.146
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC1CC=CC(CC(=O)O)OB1O)Cc1cccs1
SMILES	CACTVS	3.385	OB1O[CH](CC(O)=O)C=CC[CH]1NC(=O)Cc2sccc2
SMILES	OpenEye OEToolkits	2.0.7	B1(C(CC=CC(O1)CC(=O)O)NC(=O)Cc2cccs2)O
Canonical SMILES	CACTVS	3.385	OB1O[C@@H](CC(O)=O)C=CC[C@@H]1NC(=O)Cc2sccc2
Canonical SMILES	OpenEye OEToolkits	2.0.7	B1([C@H](CC=C[C@@H](O1)CC(=O)O)NC(=O)Cc2cccs2)O
InChI	InChI	1.03	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
InChIKey	InChI	1.03	JQVILEFLUQMOSI-KOLCDFICSA-N

Related Resource References

Resource Name	Reference
PubChem	66747220

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