data_E6B
#

_chem_comp.id                                   E6B
_chem_comp.name                                 "~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-4-sulfamoyl-benzamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H14 N4 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-02-20
_chem_comp.pdbx_modified_date                   2020-08-21
_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                       294.330
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    E6B
_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       6FSS
_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
E6B  C1   C1   C  0  1  Y  N  N  11.772  67.495  125.500   3.405   0.006   0.062  C1   E6B   1  
E6B  C2   C2   C  0  1  Y  N  N  10.983  66.607  126.209   3.010  -1.316   0.175  C2   E6B   2  
E6B  C3   C3   C  0  1  Y  N  N   9.922  65.994  125.583   1.668  -1.639   0.191  C3   E6B   3  
E6B  C4   C4   C  0  1  Y  N  N   9.651  66.248  124.242   0.709  -0.629   0.092  C4   E6B   4  
E6B  C5   C5   C  0  1  Y  N  N  10.458  67.141  123.547   1.115   0.701  -0.022  C5   E6B   5  
E6B  C6   C6   C  0  1  Y  N  N  11.514  67.768  124.167   2.459   1.011  -0.031  C6   E6B   6  
E6B  C7   C7   C  0  1  N  N  N   8.509  65.602  123.515  -0.730  -0.968   0.108  C7   E6B   7  
E6B  C8   C8   C  0  1  N  N  N   6.700  63.960  123.625  -3.079  -0.327   0.028  C8   E6B   8  
E6B  C9   C9   C  0  1  N  N  N   7.395  62.842  122.868  -3.906   0.955  -0.093  C9   E6B   9  
E6B  C10  C10  C  0  1  Y  N  N   6.437  62.117  121.986  -5.373   0.609  -0.077  C10  E6B  10  
E6B  C11  C11  C  0  1  Y  N  N   5.272  61.497  122.308  -6.295   1.112   0.766  C11  E6B  11  
E6B  C12  C12  C  0  1  Y  N  N   5.619  61.372  120.154  -7.258  -0.304  -0.598  C12  E6B  12  
E6B  N1   N1   N  0  1  N  N  N  12.658  68.821  127.697   5.612   0.382  -1.538  N1   E6B  13  
E6B  S1   S1   S  0  1  N  N  N  13.156  68.236  126.294   5.120   0.410   0.043  S1   E6B  14  
E6B  O1   O1   O  0  1  N  N  N  14.073  67.153  126.487   5.218   1.761   0.471  O1   E6B  15  
E6B  O2   O2   O  0  1  N  N  N  13.592  69.339  125.475   5.791  -0.662   0.691  O2   E6B  16  
E6B  O3   O3   O  0  1  N  N  N   8.398  65.725  122.291  -1.080  -2.128   0.207  O3   E6B  17  
E6B  N2   N2   N  0  1  N  N  N   7.656  64.871  124.238  -1.653   0.009   0.013  N2   E6B  18  
E6B  N3   N3   N  0  1  Y  N  N   4.765  61.029  121.122  -7.491   0.533   0.435  N3   E6B  19  
E6B  N4   N4   N  0  1  Y  N  N   6.656  62.036  120.626  -5.990  -0.249  -0.903  N4   E6B  20  
E6B  H1   H1   H  0  1  N  N  N  11.198  66.396  127.246   3.753  -2.096   0.251  H1   E6B  21  
E6B  H2   H2   H  0  1  N  N  N   9.295  65.311  126.137   1.361  -2.670   0.279  H2   E6B  22  
E6B  H3   H3   H  0  1  N  N  N  10.253  67.345  122.506   0.378   1.488  -0.094  H3   E6B  23  
E6B  H4   H4   H  0  1  N  N  N  12.134  68.464  123.621   2.774   2.041  -0.119  H4   E6B  24  
E6B  H5   H5   H  0  1  N  N  N   6.068  64.525  122.925  -3.324  -0.830   0.964  H5   E6B  25  
E6B  H6   H6   H  0  1  N  N  N   6.071  63.520  124.413  -3.306  -0.987  -0.809  H6   E6B  26  
E6B  H7   H7   H  0  1  N  N  N   7.826  62.133  123.590  -3.679   1.614   0.745  H7   E6B  27  
E6B  H8   H8   H  0  1  N  N  N   8.198  63.271  122.251  -3.662   1.458  -1.028  H8   E6B  28  
E6B  H9   H9   H  0  1  N  N  N   4.836  61.394  123.291  -6.124   1.833   1.551  H9   E6B  29  
E6B  H10  H10  H  0  1  N  N  N   5.477  61.134  119.110  -7.998  -0.912  -1.095  H10  E6B  30  
E6B  H11  H11  H  0  1  N  N  N  12.350  68.070  128.282   4.978   0.169  -2.240  H11  E6B  31  
E6B  H12  H12  H  0  1  N  N  N  13.412  69.303  128.143   6.535   0.580  -1.762  H12  E6B  32  
E6B  H13  H13  H  0  1  N  N  N   7.675  64.952  125.235  -1.374   0.934  -0.066  H13  E6B  33  
E6B  H14  H14  H  0  1  N  N  N   3.911  60.523  121.004  -8.345   0.691   0.867  H14  E6B  34  
#   #
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
E6B  C12  N4   DOUB  Y  N   1  
E6B  C12  N3   SING  Y  N   2  
E6B  N4   C10  SING  Y  N   3  
E6B  N3   C11  SING  Y  N   4  
E6B  C10  C11  DOUB  Y  N   5  
E6B  C10  C9   SING  N  N   6  
E6B  O3   C7   DOUB  N  N   7  
E6B  C9   C8   SING  N  N   8  
E6B  C7   N2   SING  N  N   9  
E6B  C7   C4   SING  N  N  10  
E6B  C5   C6   DOUB  Y  N  11  
E6B  C5   C4   SING  Y  N  12  
E6B  C8   N2   SING  N  N  13  
E6B  C6   C1   SING  Y  N  14  
E6B  C4   C3   DOUB  Y  N  15  
E6B  O2   S1   DOUB  N  N  16  
E6B  C1   C2   DOUB  Y  N  17  
E6B  C1   S1   SING  N  N  18  
E6B  C3   C2   SING  Y  N  19  
E6B  S1   O1   DOUB  N  N  20  
E6B  S1   N1   SING  N  N  21  
E6B  C2   H1   SING  N  N  22  
E6B  C3   H2   SING  N  N  23  
E6B  C5   H3   SING  N  N  24  
E6B  C6   H4   SING  N  N  25  
E6B  C8   H5   SING  N  N  26  
E6B  C8   H6   SING  N  N  27  
E6B  C9   H7   SING  N  N  28  
E6B  C9   H8   SING  N  N  29  
E6B  C11  H9   SING  N  N  30  
E6B  C12  H10  SING  N  N  31  
E6B  N1   H11  SING  N  N  32  
E6B  N1   H12  SING  N  N  33  
E6B  N2   H13  SING  N  N  34  
E6B  N3   H14  SING  N  N  35  
#   #
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
E6B  InChI             InChI                 1.03   "InChI=1S/C12H14N4O3S/c13-20(18,19)11-3-1-9(2-4-11)12(17)15-6-5-10-7-14-8-16-10/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)(H2,13,18,19)"  
E6B  InChIKey          InChI                 1.03   ZXCVQCNIEYRZRX-UHFFFAOYSA-N  
E6B  SMILES_CANONICAL  CACTVS                3.385  "N[S](=O)(=O)c1ccc(cc1)C(=O)NCCc2c[nH]cn2"  
E6B  SMILES            CACTVS                3.385  "N[S](=O)(=O)c1ccc(cc1)C(=O)NCCc2c[nH]cn2"  
E6B  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(ccc1C(=O)NCCc2c[nH]cn2)S(=O)(=O)N"  
E6B  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(ccc1C(=O)NCCc2c[nH]cn2)S(=O)(=O)N"  
#
_pdbx_chem_comp_identifier.comp_id          E6B
_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       "~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-4-sulfamoyl-benzamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
E6B  "Create component"  2018-02-20  EBI   
E6B  "Initial release"   2020-08-26  RCSB  
##
