data_E0C
# 
_chem_comp.id                                    E0C 
_chem_comp.name                                  "5-bromo-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-2-methoxybenzenesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H17 Br N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-09-29 
_chem_comp.pdbx_modified_date                    2016-01-08 
_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                        461.329 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E0C 
_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        5DX4 
_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 
E0C CAO C1  C  0 1 N N N -8.649  5.515  3.743  -5.262 -2.927 -1.597 CAO  E0C 1  
E0C CAN C2  C  0 1 N N N -9.273  6.753  4.309  -4.264 -2.987 -0.438 CAN  E0C 2  
E0C NAA N1  N  0 1 N N N -9.027  7.863  3.322  -3.926 -1.626 -0.015 NAA  E0C 3  
E0C CAE C3  C  0 1 N N N -9.807  8.175  2.275  -4.591 -0.920 0.937  CAE  E0C 4  
E0C OAM O1  O  0 1 N N N -10.865 7.611  1.957  -5.555 -1.307 1.571  OAM  E0C 5  
E0C CAD C4  C  0 1 Y N N -9.272  9.205  1.610  -3.945 0.390  1.065  CAD  E0C 6  
E0C CAL C5  C  0 1 Y N N -9.625  9.890  0.521  -4.085 1.558  1.795  CAL  E0C 7  
E0C CAK C6  C  0 1 Y N N -8.814  10.943 0.078  -3.205 2.616  1.581  CAK  E0C 8  
E0C CAJ C7  C  0 1 Y N N -7.645  11.268 0.777  -2.184 2.568  0.668  CAJ  E0C 9  
E0C CAI C8  C  0 1 Y N N -7.313  10.518 1.910  -2.007 1.404  -0.093 CAI  E0C 10 
E0C CAC C9  C  0 1 Y N N -8.155  9.526  2.266  -2.896 0.351  0.132  CAC  E0C 11 
E0C CAB C10 C  0 1 Y N N -7.988  8.713  3.317  -2.873 -0.873 -0.526 CAB  E0C 12 
E0C CAF C11 C  0 1 Y N N -6.915  8.879  4.105  -1.882 -1.041 -1.478 CAF  E0C 13 
E0C CAG C12 C  0 1 Y N N -5.986  9.896  3.813  -0.975 -0.016 -1.732 CAG  E0C 14 
E0C CAH C13 C  0 1 Y N N -6.170  10.731 2.699  -1.008 1.202  -1.069 CAH  E0C 15 
E0C NAP N2  N  0 1 N N N -5.311  11.736 2.378  -0.080 2.197  -1.359 NAP  E0C 16 
E0C SAQ S1  S  0 1 N N N -3.801  11.339 1.712  1.478  1.790  -1.744 SAQ  E0C 17 
E0C OAR O2  O  0 1 N N N -3.166  10.246 2.575  1.397  0.851  -2.806 OAR  E0C 18 
E0C OAS O3  O  0 1 N N N -2.916  12.577 1.617  2.200  3.011  -1.839 OAS  E0C 19 
E0C CAT C14 C  0 1 Y N N -4.005  10.653 0.083  2.147  0.923  -0.363 CAT  E0C 20 
E0C CAU C15 C  0 1 Y N N -3.713  9.299  -0.113 2.509  -0.404 -0.490 CAU  E0C 21 
E0C CAV C16 C  0 1 Y N N -3.844  8.716  -1.366 3.034  -1.085 0.594  CAV  E0C 22 
E0C BRA BR1 BR 0 0 N N N -3.461  6.868  -1.581 3.530  -2.901 0.417  BRAZ E0C 23 
E0C CAW C17 C  0 1 Y N N -4.268  9.489  -2.436 3.198  -0.439 1.806  CAW  E0C 24 
E0C CAX C18 C  0 1 Y N N -4.552  10.849 -2.258 2.837  0.888  1.937  CAX  E0C 25 
E0C CAY C19 C  0 1 Y N N -4.420  11.449 -0.997 2.315  1.574  0.850  CAY  E0C 26 
E0C OBA O4  O  0 1 N N N -4.684  12.781 -0.709 1.960  2.880  0.977  OBA  E0C 27 
E0C CBB C20 C  0 1 N N N -5.307  13.598 -1.725 2.151  3.483  2.258  CBB  E0C 28 
E0C H1  H1  H  0 1 N N N -8.806  4.675  4.436  -4.816 -2.387 -2.433 H1   E0C 29 
E0C H2  H2  H  0 1 N N N -9.112  5.282  2.773  -5.514 -3.940 -1.912 H2   E0C 30 
E0C H3  H3  H  0 1 N N N -7.570  5.679  3.604  -6.166 -2.412 -1.272 H3   E0C 31 
E0C H4  H4  H  0 1 N N N -8.812  6.999  5.277  -4.710 -3.527 0.397  H4   E0C 32 
E0C H5  H5  H  0 1 N N N -10.354 6.602  4.446  -3.360 -3.502 -0.763 H5   E0C 33 
E0C H6  H6  H  0 1 N N N -10.528 9.635  -0.014 -4.874 1.648  2.528  H6   E0C 34 
E0C H7  H7  H  0 1 N N N -9.090  11.504 -0.803 -3.334 3.517  2.162  H7   E0C 35 
E0C H8  H8  H  0 1 N N N -7.013  12.080 0.448  -1.526 3.414  0.536  H8   E0C 36 
E0C H9  H9  H  0 1 N N N -6.764  8.236  4.959  -1.811 -1.970 -2.023 H9   E0C 37 
E0C H10 H10 H  0 1 N N N -5.125  10.035 4.451  -0.212 -0.176 -2.479 H10  E0C 38 
E0C H11 H11 H  0 1 N N N -5.136  12.252 3.216  -0.346 3.130  -1.335 H11  E0C 39 
E0C H12 H12 H  0 1 N N N -3.381  8.699  0.722  2.382  -0.910 -1.436 H12  E0C 40 
E0C H13 H13 H  0 1 N N N -4.380  9.040  -3.412 3.604  -0.974 2.652  H13  E0C 41 
E0C H14 H14 H  0 1 N N N -4.876  11.442 -3.101 2.964  1.392  2.884  H14  E0C 42 
E0C H15 H15 H  0 1 N N N -5.446  14.619 -1.341 1.828  4.523  2.222  H15  E0C 43 
E0C H16 H16 H  0 1 N N N -4.664  13.627 -2.617 1.565  2.946  3.004  H16  E0C 44 
E0C H17 H17 H  0 1 N N N -6.285  13.170 -1.991 3.207  3.439  2.526  H17  E0C 45 
# 
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 
E0C CAW CAX SING Y N 1  
E0C CAW CAV DOUB Y N 2  
E0C CAX CAY DOUB Y N 3  
E0C CBB OBA SING N N 4  
E0C BRA CAV SING N N 5  
E0C CAV CAU SING Y N 6  
E0C CAY OBA SING N N 7  
E0C CAY CAT SING Y N 8  
E0C CAU CAT DOUB Y N 9  
E0C CAK CAL SING Y N 10 
E0C CAK CAJ DOUB Y N 11 
E0C CAT SAQ SING N N 12 
E0C CAL CAD DOUB Y N 13 
E0C CAJ CAI SING Y N 14 
E0C CAD CAC SING Y N 15 
E0C CAD CAE SING N N 16 
E0C OAS SAQ DOUB N N 17 
E0C SAQ NAP SING N N 18 
E0C SAQ OAR DOUB N N 19 
E0C CAI CAC SING Y N 20 
E0C CAI CAH DOUB Y N 21 
E0C OAM CAE DOUB N N 22 
E0C CAC CAB DOUB Y N 23 
E0C CAE NAA SING N N 24 
E0C NAP CAH SING N N 25 
E0C CAH CAG SING Y N 26 
E0C CAB NAA SING N N 27 
E0C CAB CAF SING Y N 28 
E0C NAA CAN SING N N 29 
E0C CAO CAN SING N N 30 
E0C CAG CAF DOUB Y N 31 
E0C CAO H1  SING N N 32 
E0C CAO H2  SING N N 33 
E0C CAO H3  SING N N 34 
E0C CAN H4  SING N N 35 
E0C CAN H5  SING N N 36 
E0C CAL H6  SING N N 37 
E0C CAK H7  SING N N 38 
E0C CAJ H8  SING N N 39 
E0C CAF H9  SING N N 40 
E0C CAG H10 SING N N 41 
E0C NAP H11 SING N N 42 
E0C CAU H12 SING N N 43 
E0C CAW H13 SING N N 44 
E0C CAX H14 SING N N 45 
E0C CBB H15 SING N N 46 
E0C CBB H16 SING N N 47 
E0C CBB H17 SING N N 48 
# 
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 
E0C SMILES           ACDLabs              12.01 "CCN2C(=O)c1c3c(ccc1)c(ccc23)NS(=O)(=O)c4cc(Br)ccc4OC"                                                                               
E0C InChI            InChI                1.03  "InChI=1S/C20H17BrN2O4S/c1-3-23-16-9-8-15(13-5-4-6-14(19(13)16)20(23)24)22-28(25,26)18-11-12(21)7-10-17(18)27-2/h4-11,22H,3H2,1-2H3" 
E0C InChIKey         InChI                1.03  JTOXINSTQFVILZ-UHFFFAOYSA-N                                                                                                          
E0C SMILES_CANONICAL CACTVS               3.385 "CCN1C(=O)c2cccc3c(N[S](=O)(=O)c4cc(Br)ccc4OC)ccc1c23"                                                                               
E0C SMILES           CACTVS               3.385 "CCN1C(=O)c2cccc3c(N[S](=O)(=O)c4cc(Br)ccc4OC)ccc1c23"                                                                               
E0C SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN1c2ccc(c3c2c(ccc3)C1=O)NS(=O)(=O)c4cc(ccc4OC)Br"                                                                                 
E0C SMILES           "OpenEye OEToolkits" 1.9.2 "CCN1c2ccc(c3c2c(ccc3)C1=O)NS(=O)(=O)c4cc(ccc4OC)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 
E0C "SYSTEMATIC NAME" ACDLabs              12.01 "5-bromo-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-2-methoxybenzenesulfonamide"    
E0C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-bromanyl-N-(1-ethyl-2-oxidanylidene-benzo[cd]indol-6-yl)-2-methoxy-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 
E0C "Create component" 2015-09-29 RCSB 
E0C "Initial release"  2016-01-13 RCSB 
# 
