A1H1U

2-[(3~{R})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]ethanoic acid

Created:	2024-01-05
Last modified:	2025-01-29

Find Related PDB Entry
1 entries where A1H1U is covalently linked to polymer or other heterogen groups

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	23
Chiral Atom Count	1
Bond Count	24
Aromatic Bond Count	6

2D diagram of A1H1U

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-[(3~{R})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]ethanoic acid
Systematic Name (OpenEye OEToolkits)	2-[(3~{R})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]ethanoic acid
Formula	C₉ H₉ B O₄
Molecular Weight	191.976
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OB1O[CH](CC(O)=O)c2ccccc12
SMILES	OpenEye OEToolkits	2.0.7	B1(c2ccccc2C(O1)CC(=O)O)O
Canonical SMILES	CACTVS	3.385	OB1O[C@H](CC(O)=O)c2ccccc12
Canonical SMILES	OpenEye OEToolkits	2.0.7	B1(c2ccccc2[C@H](O1)CC(=O)O)O
InChI	InChI	1.06	InChI=1S/C9H9BO4/c11-9(12)5-8-6-3-1-2-4-7(6)10(13)14-8/h1-4,8,13H,5H2,(H,11,12)/t8-/m1/s1
InChIKey	InChI	1.06	ZJBJWSMUEYQHQD-MRVPVSSYSA-N

Related Resource References

Resource Name	Reference
PubChem	59525439

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.