data_E0A
# 
_chem_comp.id                                    E0A 
_chem_comp.name                                  "N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)butane-1-sulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H20 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                     2015-08-10 
_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                        332.417 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E0A 
_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        5CY9 
_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 
E0A CAW C1  C 0 1 N N N -8.873 24.291 -6.491 5.795  2.273  2.310  CAW E0A 1  
E0A CAV C2  C 0 1 N N N -8.515 22.956 -7.003 4.482  1.497  2.183  CAV E0A 2  
E0A CAS C3  C 0 1 N N N -7.081 22.818 -6.558 4.372  0.908  0.775  CAS E0A 3  
E0A CAR C4  C 0 1 N N N -6.764 21.376 -6.909 3.060  0.132  0.648  CAR E0A 4  
E0A SAQ S1  S 0 1 N N N -4.988 21.177 -6.639 2.929  -0.566 -1.021 SAQ E0A 5  
E0A OAT O1  O 0 1 N N N -4.663 19.778 -7.097 2.757  0.467  -1.982 OAT E0A 6  
E0A OAU O2  O 0 1 N N N -4.267 22.238 -7.456 3.897  -1.588 -1.211 OAU E0A 7  
E0A NAP N1  N 0 1 N N N -4.615 21.381 -5.105 1.481  -1.369 -1.021 NAP E0A 8  
E0A CAC C5  C 0 1 Y N N -5.310 20.729 -4.100 0.301  -0.675 -0.775 CAC E0A 9  
E0A CAB C6  C 0 1 Y N N -5.728 19.385 -4.180 0.132  0.625  -1.226 CAB E0A 10 
E0A CAA C7  C 0 1 Y N N -6.422 18.807 -3.092 -1.030 1.359  -1.003 CAA E0A 11 
E0A CAF C8  C 0 1 Y N N -6.661 19.553 -1.962 -2.084 0.797  -0.304 CAF E0A 12 
E0A CAE C9  C 0 1 Y N N -6.246 20.812 -1.886 -1.905 -0.506 0.143  CAE E0A 13 
E0A CAD C10 C 0 1 Y N N -5.593 21.456 -2.896 -0.760 -1.278 -0.064 CAD E0A 14 
E0A CAG C11 C 0 1 Y N N -5.203 22.793 -2.602 -0.759 -2.580 0.455  CAG E0A 15 
E0A CAH C12 C 0 1 Y N N -5.553 23.363 -1.359 -1.877 -3.030 1.130  CAH E0A 16 
E0A CAI C13 C 0 1 Y N N -6.218 22.602 -0.378 -3.012 -2.247 1.322  CAI E0A 17 
E0A CAJ C14 C 0 1 Y N N -6.589 21.337 -0.662 -3.044 -0.952 0.832  CAJ E0A 18 
E0A CAL C15 C 0 1 N N N -7.235 20.359 0.016  -3.965 0.188  0.784  CAL E0A 19 
E0A OAM O3  O 0 1 N N N -7.812 20.397 1.131  -5.081 0.227  1.268  OAM E0A 20 
E0A NAK N2  N 0 1 N N N -7.311 19.268 -0.797 -3.354 1.194  0.104  NAK E0A 21 
E0A CAN C16 C 0 1 N N N -7.969 18.057 -0.392 -3.947 2.507  -0.161 CAN E0A 22 
E0A CAO C17 C 0 1 N N N -9.363 18.081 -0.970 -4.706 2.466  -1.488 CAO E0A 23 
E0A H1  H1  H 0 1 N N N -9.917 24.518 -6.754 5.873  2.692  3.313  H1  E0A 24 
E0A H2  H2  H 0 1 N N N -8.759 24.307 -5.397 6.633  1.600  2.132  H2  E0A 25 
E0A H3  H3  H 0 1 N N N -8.210 25.045 -6.939 5.813  3.079  1.577  H3  E0A 26 
E0A H4  H4  H 0 1 N N N -8.598 22.914 -8.099 4.464  0.691  2.917  H4  E0A 27 
E0A H5  H5  H 0 1 N N N -9.148 22.175 -6.557 3.644  2.170  2.362  H5  E0A 28 
E0A H6  H6  H 0 1 N N N -6.427 23.513 -7.105 4.390  1.714  0.042  H6  E0A 29 
E0A H7  H7  H 0 1 N N N -6.982 22.995 -5.477 5.211  0.235  0.596  H7  E0A 30 
E0A H8  H8  H 0 1 N N N -7.016 21.174 -7.961 3.041  -0.674 1.381  H8  E0A 31 
E0A H9  H9  H 0 1 N N N -7.329 20.691 -6.259 2.221  0.805  0.827  H9  E0A 32 
E0A H10 H10 H 0 1 N N N -3.658 21.109 -5.009 1.456  -2.323 -1.193 H10 E0A 33 
E0A H11 H11 H 0 1 N N N -5.520 18.802 -5.065 0.938  1.089  -1.774 H11 E0A 34 
E0A H12 H12 H 0 1 N N N -6.763 17.784 -3.148 -1.108 2.370  -1.376 H12 E0A 35 
E0A H13 H13 H 0 1 N N N -4.643 23.367 -3.325 0.101  -3.221 0.328  H13 E0A 36 
E0A H14 H14 H 0 1 N N N -5.308 24.395 -1.158 -1.870 -4.035 1.527  H14 E0A 37 
E0A H15 H15 H 0 1 N N N -6.429 23.027 0.592  -3.862 -2.645 1.857  H15 E0A 38 
E0A H16 H16 H 0 1 N N N -8.019 18.006 0.706  -4.636 2.763  0.644  H16 E0A 39 
E0A H17 H17 H 0 1 N N N -7.419 17.185 -0.775 -3.158 3.257  -0.216 H17 E0A 40 
E0A H18 H18 H 0 1 N N N -9.897 17.165 -0.678 -5.147 3.443  -1.685 H18 E0A 41 
E0A H19 H19 H 0 1 N N N -9.904 18.959 -0.586 -4.016 2.209  -2.293 H19 E0A 42 
E0A H20 H20 H 0 1 N N N -9.304 18.137 -2.067 -5.495 1.715  -1.433 H20 E0A 43 
# 
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 
E0A OAU SAQ DOUB N N 1  
E0A OAT SAQ DOUB N N 2  
E0A CAV CAS SING N N 3  
E0A CAV CAW SING N N 4  
E0A CAR SAQ SING N N 5  
E0A CAR CAS SING N N 6  
E0A SAQ NAP SING N N 7  
E0A NAP CAC SING N N 8  
E0A CAB CAC DOUB Y N 9  
E0A CAB CAA SING Y N 10 
E0A CAC CAD SING Y N 11 
E0A CAA CAF DOUB Y N 12 
E0A CAD CAG DOUB Y N 13 
E0A CAD CAE SING Y N 14 
E0A CAG CAH SING Y N 15 
E0A CAF CAE SING Y N 16 
E0A CAF NAK SING N N 17 
E0A CAE CAJ DOUB Y N 18 
E0A CAH CAI DOUB Y N 19 
E0A CAO CAN SING N N 20 
E0A NAK CAN SING N N 21 
E0A NAK CAL SING N N 22 
E0A CAJ CAI SING Y N 23 
E0A CAJ CAL SING N N 24 
E0A CAL OAM DOUB N N 25 
E0A CAW H1  SING N N 26 
E0A CAW H2  SING N N 27 
E0A CAW H3  SING N N 28 
E0A CAV H4  SING N N 29 
E0A CAV H5  SING N N 30 
E0A CAS H6  SING N N 31 
E0A CAS H7  SING N N 32 
E0A CAR H8  SING N N 33 
E0A CAR H9  SING N N 34 
E0A NAP H10 SING N N 35 
E0A CAB H11 SING N N 36 
E0A CAA H12 SING N N 37 
E0A CAG H13 SING N N 38 
E0A CAH H14 SING N N 39 
E0A CAI H15 SING N N 40 
E0A CAN H16 SING N N 41 
E0A CAN H17 SING N N 42 
E0A CAO H18 SING N N 43 
E0A CAO H19 SING N N 44 
E0A CAO H20 SING N N 45 
# 
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 
E0A SMILES           ACDLabs              12.01 "CCCCS(Nc1c3c2c(cc1)N(C(c2ccc3)=O)CC)(=O)=O"                                                                          
E0A InChI            InChI                1.03  "InChI=1S/C17H20N2O3S/c1-3-5-11-23(21,22)18-14-9-10-15-16-12(14)7-6-8-13(16)17(20)19(15)4-2/h6-10,18H,3-5,11H2,1-2H3" 
E0A InChIKey         InChI                1.03  JUHZCNLGDKZRME-UHFFFAOYSA-N                                                                                           
E0A SMILES_CANONICAL CACTVS               3.385 "CCCC[S](=O)(=O)Nc1ccc2N(CC)C(=O)c3cccc1c23"                                                                          
E0A SMILES           CACTVS               3.385 "CCCC[S](=O)(=O)Nc1ccc2N(CC)C(=O)c3cccc1c23"                                                                          
E0A SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCS(=O)(=O)Nc1ccc2c3c1cccc3C(=O)N2CC"                                                                              
E0A SMILES           "OpenEye OEToolkits" 1.9.2 "CCCCS(=O)(=O)Nc1ccc2c3c1cccc3C(=O)N2CC"                                                                              
# 
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 
E0A "SYSTEMATIC NAME" ACDLabs              12.01 "N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)butane-1-sulfonamide" 
E0A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-(1-ethyl-2-oxidanylidene-benzo[cd]indol-6-yl)butane-1-sulfonamide"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
E0A "Create component" 2015-08-10 RCSB 
E0A "Initial release"  2016-01-13 RCSB 
# 
