data_7CN
# 
_chem_comp.id                                    7CN 
_chem_comp.name                                  "3-bromo-N-[3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)phenyl]benzene-1-sulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H13 Br N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-10-04 
_chem_comp.pdbx_modified_date                    2017-08-04 
_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                        393.255 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7CN 
_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        5TI5 
_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 
7CN C10 C1  C  0 1 N N N -12.619 -3.952  -1.738 5.435  2.834  -0.226 C10 7CN 1  
7CN C13 C2  C  0 1 Y N N -13.315 -6.967  1.441  3.644  -0.927 0.950  C13 7CN 2  
7CN C15 C3  C  0 1 Y N N -12.333 -8.923  2.501  1.858  -2.431 0.418  C15 7CN 3  
7CN C17 C4  C  0 1 Y N N -9.354  -9.084  4.848  -1.295 -1.044 1.640  C17 7CN 4  
7CN C20 C5  C  0 1 Y N N -8.616  -6.404  5.134  -3.080 0.762  0.546  C20 7CN 5  
7CN C22 C6  C  0 1 Y N N -8.440  -7.023  3.895  -2.583 -0.273 -0.225 C22 7CN 6  
7CN O01 O1  O  0 1 N N N -7.980  -8.077  1.195  -1.982 -2.698 -1.710 O01 7CN 7  
7CN S02 S1  S  0 1 N N N -8.590  -9.157  2.210  -1.043 -2.483 -0.665 S02 7CN 8  
7CN N03 N1  N  0 1 N N N -10.147 -9.645  1.704  0.338  -1.921 -1.386 N03 7CN 9  
7CN C04 C7  C  0 1 Y N N -11.203 -8.796  1.672  1.446  -1.586 -0.605 C04 7CN 10 
7CN C05 C8  C  0 1 Y N N -11.144 -7.750  0.727  2.145  -0.413 -0.858 C05 7CN 11 
7CN C06 C9  C  0 1 Y N N -12.195 -6.814  0.587  3.242  -0.081 -0.076 C06 7CN 12 
7CN N07 N2  N  0 1 N N N -12.076 -5.792  -0.342 3.942  1.107  -0.320 N07 7CN 13 
7CN C08 C10 C  0 1 N N N -10.848 -5.502  -1.015 3.616  2.012  -1.315 C08 7CN 14 
7CN C09 C11 C  0 1 N N N -11.115 -4.243  -1.871 4.429  3.048  -1.338 C09 7CN 15 
7CN C11 C12 C  0 1 N N N -13.057 -4.928  -0.738 5.017  1.512  0.386  C11 7CN 16 
7CN O12 O2  O  0 1 N N N -14.244 -4.915  -0.338 5.541  0.937  1.316  O12 7CN 17 
7CN C14 C13 C  0 1 Y N N -13.389 -8.011  2.377  2.954  -2.099 1.191  C14 7CN 18 
7CN C16 C14 C  0 1 Y N N -8.809  -8.368  3.764  -1.687 -1.173 0.321  C16 7CN 19 
7CN C18 C15 C  0 1 Y N N -9.529  -8.451  6.090  -1.800 -0.016 2.415  C18 7CN 20 
7CN C19 C16 C  0 1 Y N N -9.155  -7.101  6.235  -2.693 0.887  1.868  C19 7CN 21 
7CN BR1 BR1 BR 0 0 N N N -8.104  -4.635  5.271  -4.301 1.997  -0.202 BR1 7CN 22 
7CN O23 O3  O  0 1 N N N -7.607  -10.409 2.339  -0.638 -3.503 0.237  O23 7CN 23 
7CN H1  H1  H  0 1 N N N -12.793 -2.923  -1.389 6.445  2.766  -0.631 H1  7CN 24 
7CN H2  H2  H  0 1 N N N -13.138 -4.107  -2.695 5.371  3.634  0.511  H2  7CN 25 
7CN H3  H3  H  0 1 N N N -14.132 -6.264  1.370  4.501  -0.671 1.556  H3  7CN 26 
7CN H4  H4  H  0 1 N N N -12.386 -9.719  3.229  1.320  -3.348 0.609  H4  7CN 27 
7CN H5  H5  H  0 1 N N N -9.637  -10.119 4.724  -0.598 -1.750 2.068  H5  7CN 28 
7CN H6  H6  H  0 1 N N N -8.029  -6.478  3.058  -2.892 -0.376 -1.255 H6  7CN 29 
7CN H7  H7  H  0 1 N N N -10.413 -10.396 2.309  0.377  -1.825 -2.351 H7  7CN 30 
7CN H8  H8  H  0 1 N N N -10.273 -7.662  0.094  1.833  0.241  -1.658 H8  7CN 31 
7CN H9  H9  H  0 1 N N N -9.921  -6.052  -0.940 2.789  1.882  -1.997 H9  7CN 32 
7CN H10 H10 H  0 1 N N N -10.393 -3.682  -2.445 4.385  3.887  -2.017 H10 7CN 33 
7CN H11 H11 H  0 1 N N N -14.263 -8.111  3.003  3.272  -2.758 1.986  H11 7CN 34 
7CN H12 H12 H  0 1 N N N -9.946  -8.994  6.925  -1.497 0.081  3.447  H12 7CN 35 
7CN H13 H13 H  0 1 N N N -9.280  -6.602  7.185  -3.080 1.695  2.470  H13 7CN 36 
# 
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 
7CN C09 C10 SING N N 1  
7CN C09 C08 DOUB N N 2  
7CN C10 C11 SING N N 3  
7CN C08 N07 SING N N 4  
7CN C11 N07 SING N N 5  
7CN C11 O12 DOUB N N 6  
7CN N07 C06 SING N N 7  
7CN C06 C05 DOUB Y N 8  
7CN C06 C13 SING Y N 9  
7CN C05 C04 SING Y N 10 
7CN O01 S02 DOUB N N 11 
7CN C13 C14 DOUB Y N 12 
7CN C04 N03 SING N N 13 
7CN C04 C15 DOUB Y N 14 
7CN N03 S02 SING N N 15 
7CN S02 O23 DOUB N N 16 
7CN S02 C16 SING N N 17 
7CN C14 C15 SING Y N 18 
7CN C16 C22 DOUB Y N 19 
7CN C16 C17 SING Y N 20 
7CN C22 C20 SING Y N 21 
7CN C17 C18 DOUB Y N 22 
7CN C20 BR1 SING N N 23 
7CN C20 C19 DOUB Y N 24 
7CN C18 C19 SING Y N 25 
7CN C10 H1  SING N N 26 
7CN C10 H2  SING N N 27 
7CN C13 H3  SING N N 28 
7CN C15 H4  SING N N 29 
7CN C17 H5  SING N N 30 
7CN C22 H6  SING N N 31 
7CN N03 H7  SING N N 32 
7CN C05 H8  SING N N 33 
7CN C08 H9  SING N N 34 
7CN C09 H10 SING N N 35 
7CN C14 H11 SING N N 36 
7CN C18 H12 SING N N 37 
7CN C19 H13 SING N N 38 
# 
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 
7CN SMILES           ACDLabs              12.01 "C3C(N(c2cccc(NS(=O)(=O)c1cccc(Br)c1)c2)C=C3)=O"                                                                 
7CN InChI            InChI                1.03  "InChI=1S/C16H13BrN2O3S/c17-12-4-1-7-15(10-12)23(21,22)18-13-5-2-6-14(11-13)19-9-3-8-16(19)20/h1-7,9-11,18H,8H2" 
7CN InChIKey         InChI                1.03  DJIRSBLLCJUATA-UHFFFAOYSA-N                                                                                      
7CN SMILES_CANONICAL CACTVS               3.385 "Brc1cccc(c1)[S](=O)(=O)Nc2cccc(c2)N3C=CCC3=O"                                                                   
7CN SMILES           CACTVS               3.385 "Brc1cccc(c1)[S](=O)(=O)Nc2cccc(c2)N3C=CCC3=O"                                                                   
7CN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)N2C=CCC2=O)NS(=O)(=O)c3cccc(c3)Br"                                                                   
7CN SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)N2C=CCC2=O)NS(=O)(=O)c3cccc(c3)Br"                                                                   
# 
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 
7CN "SYSTEMATIC NAME" ACDLabs              12.01 "3-bromo-N-[3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)phenyl]benzene-1-sulfonamide"     
7CN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-bromanyl-~{N}-[3-(2-oxidanylidene-3~{H}-pyrrol-1-yl)phenyl]benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7CN "Create component" 2016-10-04 RCSB 
7CN "Initial release"  2017-08-09 RCSB 
# 
