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Summary

Name:3-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]benzoic acid
Synonyms:boronic acid transition state inhibitor EC04
Formula:C15 H16 B N O5 S
Formal charge:0
Molecular weight:333.167 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]benzoic acid
OpenEye OEToolkits2.0.63-[(2~{R})-2-(dihydroxyboranyl)-2-(2-thiophen-2-ylethanoylamino)ethyl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c2c(C(=O)O)cc(CC(B(O)O)NC(=O)Cc1cccs1)cc2
InChIInChI1.03InChI=1S/C15H16BNO5S/c18-14(9-12-5-2-6-23-12)17-13(16(21)22)8-10-3-1-4-11(7-10)15(19)20/h1-7,13,21-22H,8-9H2,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeyInChI1.03SHAOGLYXUUWVRD-ZDUSSCGKSA-N
SMILES_CANONICALCACTVS3.385OB(O)[C@H](Cc1cccc(c1)C(O)=O)NC(=O)Cc2sccc2
SMILESCACTVS3.385OB(O)[CH](Cc1cccc(c1)C(O)=O)NC(=O)Cc2sccc2
SMILES_CANONICALOpenEye OEToolkits2.0.6B([C@H](Cc1cccc(c1)C(=O)O)NC(=O)Cc2cccs2)(O)O
SMILESOpenEye OEToolkits2.0.6B(C(Cc1cccc(c1)C(=O)O)NC(=O)Cc2cccs2)(O)O