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Summary Geometry Related PDB entries

3VT

Summary

Name:	[(3R)-1-hydroxy-4,5-dimethyl-6-(pyrazin-2-yloxy)-1,3-dihydro-2,1-benzoxaborol-3-yl]acetic acid
Formula:	C15 H15 B N2 O5
Formal charge:	0
Formula weight:	314.101 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(3R)-1-hydroxy-4,5-dimethyl-6-(pyrazin-2-yloxy)-1,3-dihydro-2,1-benzoxaborol-3-yl]acetic acid
OpenEye OEToolkits	1.9.2	2-[(3R)-4,5-dimethyl-1-oxidanyl-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CC3OB(O)c2cc(Oc1nccnc1)c(c(c23)C)C
InChI	InChI	1.03	InChI=1S/C15H15BN2O5/c1-8-9(2)15-10(16(21)23-12(15)6-14(19)20)5-11(8)22-13-7-17-3-4-18-13/h3-5,7,12,21H,6H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKey	InChI	1.03	MTHDAYXINWUJNY-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c(C)c2[C@@H](CC(O)=O)OB(O)c2cc1Oc3cnccn3
SMILES	CACTVS	3.385	Cc1c(C)c2[CH](CC(O)=O)OB(O)c2cc1Oc3cnccn3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	B1(c2cc(c(c(c2[C@H](O1)CC(=O)O)C)C)Oc3cnccn3)O
SMILES	OpenEye OEToolkits	1.9.2	B1(c2cc(c(c(c2C(O1)CC(=O)O)C)C)Oc3cnccn3)O

221051

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