K9K

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Summary

Name:5-[[4-(2-azanylethylamino)cyclohexyl]methyl]-3-oxidanyl-2,4-dioxa-6-aza-3$l^{4}-boratricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraene-13-carboxylic acid
Formula:C19 H27 B N3 O5
Formal charge:0
Molecular weight:388.246 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.75-[[4-(2-azanylethylamino)cyclohexyl]methyl]-3-oxidanyl-2,4-dioxa-6-aza-3$l^{4}-boratricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraene-13-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C19H27BN3O5/c21-8-9-22-14-6-4-12(5-7-14)10-17-23-16-11-13-2-1-3-15(19(24)25)18(13)28-20(16,26)27-17/h1-3,12,14,16,22,26H,4-11,21H2,(H,24,25)/t12-,14-,16-/m0/s1
InChIKeyInChI1.03OFJWWODZZUVYKK-NOLJZWGESA-N
SMILES_CANONICALCACTVS3.385NCCN[C@@H]1CC[C@H](CC1)CC2=N[C@H]3Cc4cccc(C(O)=O)c4O[B]3(O)O2
SMILESCACTVS3.385NCCN[CH]1CC[CH](CC1)CC2=N[CH]3Cc4cccc(C(O)=O)c4O[B]3(O)O2
SMILES_CANONICALOpenEye OEToolkits2.0.7B12(C(Cc3cccc(c3O1)C(=O)O)N=C(O2)CC4CCC(CC4)NCCN)O
SMILESOpenEye OEToolkits2.0.7B12(C(Cc3cccc(c3O1)C(=O)O)N=C(O2)CC4CCC(CC4)NCCN)O