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Summary

Name:(3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
Formula:C19 H28 B N3 O5
Formal charge:0
Molecular weight:389.254 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C19H28BN3O5/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)28-20(16)27/h1-3,12,14,16,22,27H,4-11,21H2,(H,23,24)(H,25,26)/t12-,14-,16-/m0/s1
InChIKeyInChI1.03PFZUWUXKQPRWAL-NOLJZWGESA-N
SMILES_CANONICALCACTVS3.385NCCN[C@@H]1CC[C@H](CC1)CC(=O)N[C@H]2Cc3cccc(C(O)=O)c3OB2O
SMILESCACTVS3.385NCCN[CH]1CC[CH](CC1)CC(=O)N[CH]2Cc3cccc(C(O)=O)c3OB2O
SMILES_CANONICALOpenEye OEToolkits2.0.7B1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)CC3CCC(CC3)NCCN)O
SMILESOpenEye OEToolkits2.0.7B1(C(Cc2cccc(c2O1)C(=O)O)NC(=O)CC3CCC(CC3)NCCN)O