3VU

{(3R)-6-[(3-amino-1,2,4-thiadiazol-5-yl)oxy]-1-hydroxy-4,5-dimethyl-1,3-dihydro-2,1-benzoxaborol-3-yl}acetic acid

Created:	2014-11-19
Last modified:	2024-09-27

Find Related PDB Entry
2 entries where 3VU 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	37
Chiral Atom Count	1
Bond Count	39
Aromatic Bond Count	11

2D diagram of 3VU

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	{(3R)-6-[(3-amino-1,2,4-thiadiazol-5-yl)oxy]-1-hydroxy-4,5-dimethyl-1,3-dihydro-2,1-benzoxaborol-3-yl}acetic acid
Systematic Name (OpenEye OEToolkits)	2-[(3R)-6-[(3-azanyl-1,2,4-thiadiazol-5-yl)oxy]-4,5-dimethyl-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]ethanoic acid
Formula	C₁₃ H₁₄ B N₃ O₅ S
Molecular Weight	335.143
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CC3OB(O)c2cc(Oc1nc(ns1)N)c(c(c23)C)C
SMILES	CACTVS	3.385	Cc1c(C)c2[CH](CC(O)=O)OB(O)c2cc1Oc3snc(N)n3
SMILES	OpenEye OEToolkits	1.9.2	B1(c2cc(c(c(c2C(O1)CC(=O)O)C)C)Oc3nc(ns3)N)O
Canonical SMILES	CACTVS	3.385	Cc1c(C)c2[C@@H](CC(O)=O)OB(O)c2cc1Oc3snc(N)n3
Canonical SMILES	OpenEye OEToolkits	1.9.2	B1(c2cc(c(c(c2[C@H](O1)CC(=O)O)C)C)Oc3nc(ns3)N)O
InChI	InChI	1.03	InChI=1S/C13H14BN3O5S/c1-5-6(2)11-7(14(20)22-9(11)4-10(18)19)3-8(5)21-13-16-12(15)17-23-13/h3,9,20H,4H2,1-2H3,(H2,15,17)(H,18,19)/t9-/m1/s1
InChIKey	InChI	1.03	CXFHZAGALDYYDH-SECBINFHSA-N

Related Resource References

Resource Name	Reference
PubChem	137348183

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.