data_MJS
# 
_chem_comp.id                                    MJS 
_chem_comp.name                                  "(5R)-5-amino-5-[hydroxy(methoxy)boranyl]pentan-1-aminium" 
_chem_comp.type                                  PEPTIDE-LIKE 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H18 B N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2009-04-13 
_chem_comp.pdbx_modified_date                    2012-01-13 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        161.030 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MJS 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
MJS N    N    N 0 1 N N N 27.317 12.369 20.104 -2.035 2.253  0.218  N    MJS 1  
MJS CA   CA   C 0 1 N N R 28.502 13.071 20.625 -1.177 1.211  -0.363 CA   MJS 2  
MJS CB   CB   C 0 1 N N N 28.645 14.391 19.827 0.235  1.335  0.212  CB   MJS 3  
MJS CG   CG   C 0 1 N N N 28.983 13.984 18.398 1.129  0.250  -0.393 CG   MJS 4  
MJS CD   CD   C 0 1 N N N 29.164 15.216 17.534 2.541  0.373  0.182  CD   MJS 5  
MJS CE   CE   C 0 1 N N N 29.187 14.858 16.057 3.434  -0.712 -0.423 CE   MJS 6  
MJS NZ   NZ   N 1 1 N N N 29.373 16.048 15.258 4.791  -0.593 0.129  NZ   MJS 7  
MJS B    B    B 0 1 N N N 28.260 13.251 22.242 -1.762 -0.203 -0.013 B    MJS 8  
MJS O    O    O 0 1 N N N 27.831 11.990 22.842 -0.985 -1.129 0.732  O    MJS 9  
MJS HN   HN   H 0 1 N N N 27.231 11.481 20.555 -2.085 2.163  1.221  HN   MJS 10 
MJS HNZ  HNZ  H 0 1 N N N 28.621 16.685 15.429 4.757  -0.705 1.131  HNZ  MJS 11 
MJS HNZA HNZA H 0 0 N N N 29.387 15.801 14.289 5.380  -1.309 -0.270 HNZA MJS 12 
MJS HNZB HNZB H 0 0 N N N 30.240 16.482 15.503 5.167  0.316  -0.096 HNZB MJS 13 
MJS HO   HO   H 0 1 N N N 27.696 12.112 23.774 -1.429 -1.972 0.898  HO   MJS 14 
MJS HNA  HNA  H 0 1 N Y N 27.416 12.234 19.118 -1.716 3.173  -0.047 HNA  MJS 15 
MJS HA   HA   H 0 1 N N N 29.454 12.534 20.499 -1.141 1.332  -1.445 HA   MJS 16 
MJS HB   HB   H 0 1 N N N 27.707 14.965 19.855 0.642  2.317  -0.031 HB   MJS 17 
MJS HBA  HBA  H 0 1 N N N 29.444 15.016 20.252 0.199  1.214  1.294  HBA  MJS 18 
MJS HG   HG   H 0 1 N N N 29.916 13.401 18.398 0.722  -0.732 -0.150 HG   MJS 19 
MJS HGA  HGA  H 0 1 N N N 28.164 13.373 17.991 1.165  0.370  -1.475 HGA  MJS 20 
MJS HD   HD   H 0 1 N N N 28.328 15.906 17.719 2.948  1.355  -0.062 HD   MJS 21 
MJS HDA  HDA  H 0 1 N N N 30.117 15.698 17.798 2.505  0.253  1.264  HDA  MJS 22 
MJS HE   HE   H 0 1 N N N 30.016 14.160 15.866 3.028  -1.694 -0.180 HE   MJS 23 
MJS HEA  HEA  H 0 1 N N N 28.233 14.384 15.784 3.471  -0.591 -1.505 HEA  MJS 24 
MJS O2   O2   O 0 1 N N N 28.451 14.516 22.986 -3.069 -0.557 -0.441 O2   MJS 25 
MJS C    C    C 0 1 N N N 28.211 14.559 24.396 -3.472 -1.871 -0.053 C    MJS 26 
MJS H    H    H 0 1 N N N 28.404 15.575 24.771 -2.786 -2.603 -0.479 H    MJS 27 
MJS HC   HC   H 0 1 N N N 27.165 14.287 24.598 -3.458 -1.950 1.034  HC   MJS 28 
MJS HF   HF   H 0 1 N N N 28.880 13.848 24.903 -4.481 -2.065 -0.418 HF   MJS 29 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
MJS N    CA   SING N N 1  
MJS N    HNA  SING N N 2  
MJS CA   B    SING N N 3  
MJS CA   HA   SING N N 4  
MJS CB   CA   SING N N 5  
MJS CB   HB   SING N N 6  
MJS CB   HBA  SING N N 7  
MJS CG   CB   SING N N 8  
MJS CG   HG   SING N N 9  
MJS CG   HGA  SING N N 10 
MJS CD   CG   SING N N 11 
MJS CD   HD   SING N N 12 
MJS CD   HDA  SING N N 13 
MJS CE   CD   SING N N 14 
MJS CE   HE   SING N N 15 
MJS CE   HEA  SING N N 16 
MJS NZ   CE   SING N N 17 
MJS NZ   HNZA SING N N 18 
MJS NZ   HNZ  SING N N 19 
MJS B    O    SING N N 20 
MJS B    O2   SING N N 21 
MJS HN   N    SING N N 22 
MJS HNZB NZ   SING N N 23 
MJS HO   O    SING N N 24 
MJS O2   C    SING N N 25 
MJS C    H    SING N N 26 
MJS C    HC   SING N N 27 
MJS C    HF   SING N N 28 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
MJS SMILES           ACDLabs              12.01 "OB(OC)C(N)CCCC[NH3+]"                                                            
MJS SMILES_CANONICAL CACTVS               3.370 "COB(O)[C@@H](N)CCCC[NH3+]"                                                       
MJS SMILES           CACTVS               3.370 "COB(O)[CH](N)CCCC[NH3+]"                                                         
MJS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "B([C@H](CCCC[NH3+])N)(O)OC"                                                      
MJS SMILES           "OpenEye OEToolkits" 1.7.0 "B(C(CCCC[NH3+])N)(O)OC"                                                          
MJS InChI            InChI                1.03  "InChI=1S/C6H17BN2O2/c1-11-7(10)6(9)4-2-3-5-8/h6,10H,2-5,8-9H2,1H3/p+1/t6-/m0/s1" 
MJS InChIKey         InChI                1.03  POFYNIGXYSRKTM-LURJTMIESA-O                                                       
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
MJS "SYSTEMATIC NAME" ACDLabs              12.01 "(5R)-5-amino-5-[hydroxy(methoxy)boranyl]pentan-1-aminium" 
MJS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(5R)-5-azanyl-5-[hydroxy(methoxy)boranyl]pentyl]azanium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MJS "Create component"  2009-04-13 RCSB 
MJS "Modify descriptor" 2011-06-04 RCSB 
# 
