data_J05
#

_chem_comp.id                                   J05
_chem_comp.name                                 "1-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-2-methyl-1-oxidanylidene-propane-2-sulfonic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H17 Br N4 O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-01-08
_chem_comp.pdbx_modified_date                   2020-03-20
_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                       417.278
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    J05
_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                 EBI
#   #
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
J05  C1   C1   C   0  1  Y  N  N   -3.224  10.782   4.445   3.532  -1.225  -0.528  C1   J05   1  
J05  C2   C2   C   0  1  Y  N  N   -2.177  10.124   5.067   4.229  -1.493   0.635  C2   J05   2  
J05  C20  C3   C   0  1  N  N  N  -10.103   7.661  -0.398  -5.468  -1.716  -0.543  C20  J05   3  
J05  C21  C4   C   0  1  N  N  N  -11.382   6.104   1.129  -5.430  -0.766   1.768  C21  J05   4  
J05  C12  C5   C   0  1  Y  N  N   -6.013   8.233   2.298  -0.668   0.142  -0.035  C12  J05   5  
J05  C13  C6   C   0  1  Y  N  N   -4.665   8.525   2.541   0.058  -0.584  -0.916  C13  J05   6  
J05  C14  C7   C   0  1  N  N  N   -6.681   6.921   2.082  -1.959   0.867  -0.311  C14  J05   7  
J05  C16  C8   C   0  1  N  N  N   -8.871   6.373   1.485  -4.352   0.455  -0.102  C16  J05   8  
J05  C19  C9   C   0  1  N  N  N  -10.028   6.342   0.437  -5.514  -0.426   0.278  C19  J05   9  
J05  C3   C10  C   0  1  Y  N  N   -2.011  10.212   6.416   5.453  -0.892   0.861  C3   J05  10  
J05  C4   C11  C   0  1  Y  N  N   -2.901  10.971   7.132   5.980  -0.022  -0.077  C4   J05  11  
J05  C5   C12  C   0  1  Y  N  N   -3.949  11.631   6.560   5.282   0.246  -1.240  C5   J05  12  
J05  C6   C13  C   0  1  Y  N  N   -4.116  11.528   5.200   4.058  -0.356  -1.466  C6   J05  13  
J05  C8   C14  C   0  1  N  N  N   -3.386  10.714   2.966   2.200  -1.885  -0.777  C8   J05  14  
J05  N10  N1   N   0  1  Y  N  N   -5.842  10.357   2.493   1.042  -0.631   0.983  N10  J05  15  
J05  N11  N2   N   0  1  Y  N  N   -6.700   9.394   2.284  -0.017   0.083   1.133  N11  J05  16  
J05  N15  N3   N   0  1  N  N  N   -7.746   6.967   1.122  -3.089   0.011   0.059  N15  J05  17  
J05  N9   N4   N   0  1  Y  N  N   -4.578   9.865   2.655   1.130  -1.047  -0.232  N9   J05  18  
J05  O1   O1   O   0  1  N  N  N   -9.330   3.855   0.201  -7.225   1.545   0.834  O1   J05  19  
J05  O18  O2   O   0  1  N  N  N   -9.089   5.809   2.554  -4.552   1.562  -0.554  O18  J05  20  
J05  O24  O3   O   0  1  N  N  N  -10.807   4.803  -1.512  -7.262   0.605  -1.454  O24  J05  21  
J05  S22  S1   S   0  1  N  N  N   -9.706   4.974  -0.608  -7.069   0.447  -0.055  S22  J05  22  
J05  BR7  BR1  BR  0  0  N  N  N   -2.669  11.126   9.022   7.655   0.801   0.232  BR7  J05  23  
J05  H1   H1   H   0  1  N  N  N   -1.487   9.537   4.479   3.818  -2.172   1.367  H1   J05  24  
J05  H2   H2   H   0  1  N  N  N  -10.306   8.509   0.273  -6.308  -2.352  -0.268  H2   J05  25  
J05  H3   H3   H   0  1  N  N  N   -9.145   7.823  -0.915  -5.528  -1.473  -1.604  H3   J05  26  
J05  H4   H4   H   0  1  N  N  N  -10.911   7.580  -1.140  -4.533  -2.240  -0.343  H4   J05  27  
J05  H5   H5   H   0  1  N  N  N  -11.609   6.951   1.793  -4.495  -1.291   1.968  H5   J05  28  
J05  H6   H6   H   0  1  N  N  N  -12.171   6.013   0.368  -5.463   0.153   2.353  H6   J05  29  
J05  H7   H7   H   0  1  N  N  N  -11.334   5.178   1.720  -6.270  -1.403   2.043  H7   J05  30  
J05  H8   H8   H   0  1  N  N  N   -3.855   7.816   2.621  -0.171  -0.759  -1.957  H8   J05  31  
J05  H9   H9   H   0  1  N  N  N   -7.094   6.579   3.043  -1.993   1.786   0.274  H9   J05  32  
J05  H10  H10  H   0  1  N  N  N   -5.927   6.201   1.730  -2.020   1.110  -1.372  H10  J05  33  
J05  H11  H11  H   0  1  N  N  N   -1.200   9.697   6.909   5.998  -1.102   1.770  H11  J05  34  
J05  H12  H12  H   0  1  N  N  N   -4.629  12.218   7.160   5.693   0.925  -1.972  H12  J05  35  
J05  H13  H13  H   0  1  N  N  N   -4.943  12.029   4.719   3.513  -0.147  -2.374  H13  J05  36  
J05  H14  H14  H   0  1  N  N  N   -2.487  10.270   2.515   2.052  -2.012  -1.850  H14  J05  37  
J05  H15  H15  H   0  1  N  N  N   -3.537  11.726   2.563   2.182  -2.860  -0.290  H15  J05  38  
J05  H16  H16  H   0  1  N  N  N   -7.645   7.419   0.236  -2.929  -0.875   0.420  H16  J05  39  
J05  O2   O4   O   0  1  N  Y  N   -8.408   5.367  -1.478  -8.153  -0.534   0.366  O2   J05  40  
J05  H17  H17  H   0  1  N  N  N   -7.693   4.779  -1.265  -9.053  -0.201   0.244  H17  J05  41  
#   #
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
J05  O24  S22  DOUB  N  N   1  
J05  S22  O1   DOUB  N  N   2  
J05  S22  C19  SING  N  N   3  
J05  C20  C19  SING  N  N   4  
J05  C19  C21  SING  N  N   5  
J05  C19  C16  SING  N  N   6  
J05  N15  C16  SING  N  N   7  
J05  N15  C14  SING  N  N   8  
J05  C16  O18  DOUB  N  N   9  
J05  C14  C12  SING  N  N  10  
J05  N11  C12  SING  Y  N  11  
J05  N11  N10  DOUB  Y  N  12  
J05  C12  C13  DOUB  Y  N  13  
J05  N10  N9   SING  Y  N  14  
J05  C13  N9   SING  Y  N  15  
J05  N9   C8   SING  N  N  16  
J05  C8   C1   SING  N  N  17  
J05  C1   C2   DOUB  Y  N  18  
J05  C1   C6   SING  Y  N  19  
J05  C2   C3   SING  Y  N  20  
J05  C6   C5   DOUB  Y  N  21  
J05  C3   C4   DOUB  Y  N  22  
J05  C5   C4   SING  Y  N  23  
J05  C4   BR7  SING  N  N  24  
J05  C2   H1   SING  N  N  25  
J05  C20  H2   SING  N  N  26  
J05  C20  H3   SING  N  N  27  
J05  C20  H4   SING  N  N  28  
J05  C21  H5   SING  N  N  29  
J05  C21  H6   SING  N  N  30  
J05  C21  H7   SING  N  N  31  
J05  C13  H8   SING  N  N  32  
J05  C14  H9   SING  N  N  33  
J05  C14  H10  SING  N  N  34  
J05  C3   H11  SING  N  N  35  
J05  C5   H12  SING  N  N  36  
J05  C6   H13  SING  N  N  37  
J05  C8   H14  SING  N  N  38  
J05  C8   H15  SING  N  N  39  
J05  N15  H16  SING  N  N  40  
J05  S22  O2   SING  N  N  41  
J05  O2   H17  SING  N  N  42  
#   #
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
J05  InChI             InChI                 1.03   "InChI=1S/C14H17BrN4O4S/c1-14(2,24(21,22)23)13(20)16-7-12-9-19(18-17-12)8-10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,16,20)(H,21,22,23)"  
J05  InChIKey          InChI                 1.03   MXYSCNLKJAGAQI-UHFFFAOYSA-N  
J05  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(C(=O)NCc1cn(Cc2ccc(Br)cc2)nn1)[S](O)(=O)=O"  
J05  SMILES            CACTVS                3.385  "CC(C)(C(=O)NCc1cn(Cc2ccc(Br)cc2)nn1)[S](O)(=O)=O"  
J05  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(C)(C(=O)NCc1cn(nn1)Cc2ccc(cc2)Br)S(=O)(=O)O"  
J05  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(C)(C(=O)NCc1cn(nn1)Cc2ccc(cc2)Br)S(=O)(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          J05
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "1-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-2-methyl-1-oxidanylidene-propane-2-sulfonic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
J05  "Create component"    2019-01-08  EBI   
J05  "Other modification"  2019-01-08  EBI   
J05  "Initial release"     2020-03-25  RCSB  
##
