data_99U
# 
_chem_comp.id                                    99U 
_chem_comp.name                                  "1-ethyl-6-pyrrolidin-1-ylsulfonyl-benzo[cd]indol-2-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H18 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                     2018-02-07 
_chem_comp.pdbx_modified_date                    2019-02-01 
_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                        330.401 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     99U 
_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        5Z90 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
99U C10  C1  C 0 1 Y N N -13.691 -7.301 1.943  1.699  2.644  0.670  C10  99U 1  
99U C20  C2  C 0 1 N N N -8.108  -5.190 5.197  -3.753 0.701  -2.416 C20  99U 2  
99U C21  C3  C 0 1 N N N -9.215  -6.138 5.725  -4.323 1.686  -1.361 C21  99U 3  
99U C22  C4  C 0 1 N N N -8.827  -7.568 5.171  -3.591 1.268  -0.068 C22  99U 4  
99U C01  C5  C 0 1 Y N N -11.403 -6.734 0.867  1.447  0.341  0.158  C01  99U 5  
99U C02  C6  C 0 1 Y N N -10.788 -5.946 -0.271 2.152  -0.759 -0.321 C02  99U 6  
99U N03  N1  N 0 1 N N N -11.957 -5.266 -1.011 3.447  -0.326 -0.580 N03  99U 7  
99U C04  C7  C 0 1 N N N -13.255 -5.611 -0.316 3.572  0.994  -0.281 C04  99U 8  
99U C05  C8  C 0 1 Y N N -10.598 -7.536 1.819  0.102  0.334  0.527  C05  99U 9  
99U C06  C9  C 0 1 Y N N -9.030  -7.553 1.586  -0.584 -0.888 0.415  C06  99U 10 
99U C07  C10 C 0 1 Y N N -8.358  -6.742 0.447  0.100  -1.980 -0.043 C07  99U 11 
99U C08  C11 C 0 1 Y N N -9.236  -5.921 -0.525 1.443  -1.941 -0.418 C08  99U 12 
99U C09  C12 C 0 1 Y N N -12.883 -6.586 0.880  2.274  1.473  0.209  C09  99U 13 
99U C11  C13 C 0 1 Y N N -12.904 -8.166 2.973  0.358  2.651  1.052  C11  99U 14 
99U C12  C14 C 0 1 Y N N -11.362 -8.284 2.917  -0.443 1.542  0.993  C12  99U 15 
99U O13  O1  O 0 1 N N N -14.373 -5.246 -0.636 4.583  1.661  -0.399 O13  99U 16 
99U C14  C15 C 0 1 N N N -11.769 -4.398 -2.162 4.524  -1.172 -1.101 C14  99U 17 
99U S15  S1  S 0 1 N N N -7.998  -8.412 2.728  -2.286 -1.009 0.855  S15  99U 18 
99U O16  O2  O 0 1 N N N -6.598  -8.461 2.301  -2.657 -2.366 0.652  O16  99U 19 
99U O17  O3  O 0 1 N N N -8.441  -9.745 3.067  -2.426 -0.343 2.102  O17  99U 20 
99U N18  N2  N 0 1 N N N -8.127  -7.342 4.071  -3.142 -0.120 -0.249 N18  99U 21 
99U C19  C16 C 0 1 N N N -7.505  -5.833 4.161  -3.581 -0.589 -1.576 C19  99U 22 
99U C23  C17 C 0 1 N N N -11.272 -3.080 -1.575 5.282  -1.808 0.066  C23  99U 23 
99U H101 H1  H 0 0 N N N -14.767 -7.215 1.985  2.286  3.548  0.737  H101 99U 24 
99U H201 H2  H 0 0 N N N -7.376  -4.982 5.992  -4.463 0.546  -3.229 H201 99U 25 
99U H202 H3  H 0 0 N N N -8.552  -4.245 4.850  -2.794 1.050  -2.798 H202 99U 26 
99U H211 H4  H 0 0 N N N -10.201 -5.831 5.346  -4.083 2.716  -1.625 H211 99U 27 
99U H212 H5  H 0 0 N N N -9.230  -6.140 6.825  -5.400 1.558  -1.256 H212 99U 28 
99U H222 H6  H 0 0 N N N -9.732  -8.149 4.939  -2.731 1.918  0.097  H222 99U 29 
99U H221 H7  H 0 0 N N N -8.220  -8.114 5.908  -4.272 1.332  0.781  H221 99U 30 
99U H071 H8  H 0 0 N N N -7.284  -6.751 0.334  -0.429 -2.918 -0.129 H071 99U 31 
99U H081 H9  H 0 0 N N N -8.805  -5.358 -1.339 1.929  -2.834 -0.782 H081 99U 32 
99U H111 H10 H 0 0 N N N -13.447 -8.695 3.743  -0.069 3.575  1.413  H111 99U 33 
99U H121 H11 H 0 0 N N N -10.832 -8.885 3.641  -1.479 1.597  1.293  H121 99U 34 
99U H141 H12 H 0 0 N N N -12.719 -4.251 -2.696 4.099  -1.956 -1.728 H141 99U 35 
99U H142 H13 H 0 0 N N N -11.023 -4.822 -2.850 5.209  -0.565 -1.692 H142 99U 36 
99U H191 H14 H 0 0 N N N -6.420  -5.886 4.336  -4.530 -1.120 -1.496 H191 99U 37 
99U H192 H15 H 0 0 N N N -7.699  -5.293 3.223  -2.822 -1.233 -2.021 H192 99U 38 
99U H233 H16 H 0 0 N N N -11.102 -2.357 -2.387 5.707  -1.024 0.693  H233 99U 39 
99U H232 H17 H 0 0 N N N -12.026 -2.681 -0.880 4.597  -2.415 0.658  H232 99U 40 
99U H231 H18 H 0 0 N N N -10.330 -3.252 -1.034 6.084  -2.437 -0.321 H231 99U 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 
99U C14 C23  SING N N 1  
99U C14 N03  SING N N 2  
99U N03 C04  SING N N 3  
99U N03 C02  SING N N 4  
99U O13 C04  DOUB N N 5  
99U C08 C02  DOUB Y N 6  
99U C08 C07  SING Y N 7  
99U C04 C09  SING N N 8  
99U C02 C01  SING Y N 9  
99U C07 C06  DOUB Y N 10 
99U C01 C09  DOUB Y N 11 
99U C01 C05  SING Y N 12 
99U C09 C10  SING Y N 13 
99U C06 C05  SING Y N 14 
99U C06 S15  SING N N 15 
99U C05 C12  DOUB Y N 16 
99U C10 C11  DOUB Y N 17 
99U O16 S15  DOUB N N 18 
99U S15 O17  DOUB N N 19 
99U S15 N18  SING N N 20 
99U C12 C11  SING Y N 21 
99U N18 C19  SING N N 22 
99U N18 C22  SING N N 23 
99U C19 C20  SING N N 24 
99U C22 C21  SING N N 25 
99U C20 C21  SING N N 26 
99U C10 H101 SING N N 27 
99U C20 H201 SING N N 28 
99U C20 H202 SING N N 29 
99U C21 H211 SING N N 30 
99U C21 H212 SING N N 31 
99U C22 H222 SING N N 32 
99U C22 H221 SING N N 33 
99U C07 H071 SING N N 34 
99U C08 H081 SING N N 35 
99U C11 H111 SING N N 36 
99U C12 H121 SING N N 37 
99U C14 H141 SING N N 38 
99U C14 H142 SING N N 39 
99U C19 H191 SING N N 40 
99U C19 H192 SING N N 41 
99U C23 H233 SING N N 42 
99U C23 H232 SING N N 43 
99U C23 H231 SING N N 44 
# 
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 
99U InChI            InChI                1.03  "InChI=1S/C17H18N2O3S/c1-2-19-14-8-9-15(23(21,22)18-10-3-4-11-18)12-6-5-7-13(16(12)14)17(19)20/h5-9H,2-4,10-11H2,1H3" 
99U InChIKey         InChI                1.03  HTONIJRZZRKKQF-UHFFFAOYSA-N                                                                                           
99U SMILES_CANONICAL CACTVS               3.385 "CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCCC4"                                                                        
99U SMILES           CACTVS               3.385 "CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCCC4"                                                                        
99U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCCC4"                                                                          
99U SMILES           "OpenEye OEToolkits" 2.0.6 "CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCCC4"                                                                          
# 
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 
99U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-ethyl-6-pyrrolidin-1-ylsulfonyl-benzo[cd]indol-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
99U "Create component" 2018-02-07 PDBJ 
99U "Initial release"  2019-02-06 RCSB 
# 
