Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

9TJ

Summary
Name:3-{1-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid
Synonyms:boronic acid transition state inhibitor S03043
Formula:C17 H17 B N4 O5 S
Formal charge:0
Formula weight:400.217 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-{1-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid
OpenEye OEToolkits2.0.63-[1-[(2~{R})-2-(dihydroxyboranyl)-2-(2-thiophen-2-ylethanoylamino)ethyl]-1,2,3-triazol-4-yl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(B(O)O)(Cn2cc(c1cccc(c1)C(O)=O)nn2)NC(=O)Cc3sccc3
InChIInChI1.03InChI=1S/C17H17BN4O5S/c23-16(8-13-5-2-6-28-13)19-15(18(26)27)10-22-9-14(20-21-22)11-3-1-4-12(7-11)17(24)25/h1-7,9,15,26-27H,8,10H2,(H,19,23)(H,24,25)/t15-/m0/s1
InChIKeyInChI1.03WHXOLIBPKXZPTN-HNNXBMFYSA-N
SMILES_CANONICALCACTVS3.385OB(O)[C@H](Cn1cc(nn1)c2cccc(c2)C(O)=O)NC(=O)Cc3sccc3
SMILESCACTVS3.385OB(O)[CH](Cn1cc(nn1)c2cccc(c2)C(O)=O)NC(=O)Cc3sccc3
SMILES_CANONICALOpenEye OEToolkits2.0.6B([C@H](Cn1cc(nn1)c2cccc(c2)C(=O)O)NC(=O)Cc3cccs3)(O)O
SMILESOpenEye OEToolkits2.0.6B(C(Cn1cc(nn1)c2cccc(c2)C(=O)O)NC(=O)Cc3cccs3)(O)O

223532

PDB entries from 2024-08-07

PDB statisticsPDBj update infoContact PDBjnumon