data_99O
# 
_chem_comp.id                                    99O 
_chem_comp.name                                  "1-ethyl-6-[(3S)-3-oxidanylpiperidin-1-yl]sulfonyl-benzo[cd]indol-2-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H20 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                     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                        360.427 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     99O 
_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        5Z8R 
_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 
99O C10  C1  C 0 1 Y N N -19.104 -7.369 76.853 1.670  2.501  -1.054 C10  99O 1  
99O C20  C2  C 0 1 N N N -25.476 -5.943 74.986 -3.213 -1.076 1.458  C20  99O 2  
99O C21  C3  C 0 1 N N N -25.751 -5.097 73.726 -2.876 0.056  2.433  C21  99O 3  
99O C22  C4  C 0 1 N N N -24.622 -4.968 72.818 -3.582 1.338  1.985  C22  99O 4  
99O C24  C5  C 0 1 N N N -23.633 -7.026 73.885 -3.428 0.620  -0.405 C24  99O 5  
99O C01  C6  C 0 1 Y N N -21.369 -6.762 77.914 1.650  0.268  -0.255 C01  99O 6  
99O C02  C7  C 0 1 Y N N -22.005 -5.973 79.036 2.450  -0.676 0.381  C02  99O 7  
99O N03  N1  N 0 1 N N N -20.892 -5.286 79.817 3.679  -0.072 0.614  N03  99O 8  
99O C04  C8  C 0 1 N N N -19.580 -5.655 79.145 3.672  1.206  0.150  C04  99O 9  
99O C05  C9  C 0 1 Y N N -22.140 -7.592 76.935 0.328  0.062  -0.652 C05  99O 10 
99O C06  C10 C 0 1 Y N N -23.697 -7.600 77.131 -0.225 -1.204 -0.400 C06  99O 11 
99O C07  C11 C 0 1 Y N N -24.379 -6.785 78.255 0.555  -2.147 0.213  C07  99O 12 
99O C08  C12 C 0 1 Y N N -23.540 -5.958 79.237 1.869  -1.909 0.613  C08  99O 13 
99O C09  C13 C 0 1 Y N N -19.911 -6.614 77.942 2.351  1.470  -0.432 C09  99O 14 
99O C11  C14 C 0 1 Y N N -19.852 -8.228 75.810 0.350  2.310  -1.463 C11  99O 15 
99O C12  C15 C 0 1 Y N N -21.380 -8.348 75.833 -0.328 1.135  -1.280 C12  99O 16 
99O O13  O1  O 0 1 N N N -18.502 -5.300 79.486 4.599  1.992  0.206  O13  99O 17 
99O C14  C16 C 0 1 N N N -21.133 -4.418 80.951 4.819  -0.719 1.268  C14  99O 18 
99O S15  S1  S 0 1 N N N -24.810 -8.424 76.022 -1.886 -1.570 -0.861 S15  99O 19 
99O O16  O2  O 0 1 N N N -26.118 -8.511 76.672 -2.049 -1.090 -2.188 O16  99O 20 
99O O17  O3  O 0 1 N N N -24.431 -9.778 75.610 -2.117 -2.921 -0.488 O17  99O 21 
99O N18  N2  N 0 1 N N N -24.886 -7.333 74.705 -2.874 -0.646 0.094  N18  99O 22 
99O C19  C17 C 0 1 N N N -21.580 -3.067 80.362 5.688  -1.408 0.214  C19  99O 23 
99O C23  C18 C 0 1 N N S -23.914 -6.232 72.589 -3.086 1.736  0.593  C23  99O 24 
99O O25  O4  O 0 1 N N N -24.745 -7.019 71.719 -3.723 2.949  0.188  O25  99O 25 
99O H101 H1  H 0 0 N N N -18.027 -7.294 76.825 2.157  3.451  -1.219 H101 99O 26 
99O H201 H2  H 0 0 N N N -24.768 -5.392 75.622 -2.636 -1.964 1.715  H201 99O 27 
99O H202 H3  H 0 0 N N N -26.426 -6.076 75.525 -4.278 -1.303 1.515  H202 99O 28 
99O H211 H4  H 0 0 N N N -26.047 -4.088 74.049 -3.213 -0.213 3.434  H211 99O 29 
99O H212 H5  H 0 0 N N N -26.581 -5.564 73.175 -1.798 0.219  2.444  H212 99O 30 
99O H221 H6  H 0 0 N N N -23.913 -4.243 73.244 -4.658 1.167  1.951  H221 99O 31 
99O H222 H7  H 0 0 N N N -24.992 -4.595 71.852 -3.364 2.139  2.691  H222 99O 32 
99O H241 H8  H 0 0 N N N -23.156 -7.979 73.611 -2.992 0.851  -1.377 H241 99O 33 
99O H242 H9  H 0 0 N N N -22.945 -6.437 74.510 -4.510 0.533  -0.502 H242 99O 34 
99O H071 H10 H 0 0 N N N -25.455 -6.798 78.349 0.128  -3.120 0.406  H071 99O 35 
99O H081 H11 H 0 0 N N N -23.999 -5.391 80.033 2.434  -2.689 1.103  H081 99O 36 
99O H111 H12 H 0 0 N N N -19.289 -8.753 75.052 -0.161 3.129  -1.947 H111 99O 37 
99O H121 H13 H 0 0 N N N -21.905 -8.943 75.100 -1.350 1.034  -1.614 H121 99O 38 
99O H142 H14 H 0 0 N N N -21.923 -4.836 81.592 5.411  0.032  1.792  H142 99O 39 
99O H141 H15 H 0 0 N N N -20.212 -4.293 81.539 4.457  -1.459 1.982  H141 99O 40 
99O H193 H16 H 0 0 N N N -21.780 -2.358 81.179 5.096  -2.159 -0.310 H193 99O 41 
99O H191 H17 H 0 0 N N N -20.784 -2.667 79.717 6.050  -0.668 -0.499 H191 99O 42 
99O H192 H18 H 0 0 N N N -22.495 -3.211 79.769 6.536  -1.890 0.701  H192 99O 43 
99O H231 H19 H 0 0 N N N -22.953 -6.026 72.096 -2.006 1.883  0.620  H231 99O 44 
99O H251 H20 H 0 0 N N N -24.322 -7.851 71.544 -3.553 3.698  0.776  H251 99O 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 
99O O25 C23  SING N N 1  
99O C23 C22  SING N N 2  
99O C23 C24  SING N N 3  
99O C22 C21  SING N N 4  
99O C21 C20  SING N N 5  
99O C24 N18  SING N N 6  
99O N18 C20  SING N N 7  
99O N18 S15  SING N N 8  
99O O17 S15  DOUB N N 9  
99O C11 C12  DOUB Y N 10 
99O C11 C10  SING Y N 11 
99O C12 C05  SING Y N 12 
99O S15 O16  DOUB N N 13 
99O S15 C06  SING N N 14 
99O C10 C09  DOUB Y N 15 
99O C05 C06  DOUB Y N 16 
99O C05 C01  SING Y N 17 
99O C06 C07  SING Y N 18 
99O C01 C09  SING Y N 19 
99O C01 C02  DOUB Y N 20 
99O C09 C04  SING N N 21 
99O C07 C08  DOUB Y N 22 
99O C02 C08  SING Y N 23 
99O C02 N03  SING N N 24 
99O C04 O13  DOUB N N 25 
99O C04 N03  SING N N 26 
99O N03 C14  SING N N 27 
99O C19 C14  SING N N 28 
99O C10 H101 SING N N 29 
99O C20 H201 SING N N 30 
99O C20 H202 SING N N 31 
99O C21 H211 SING N N 32 
99O C21 H212 SING N N 33 
99O C22 H221 SING N N 34 
99O C22 H222 SING N N 35 
99O C24 H241 SING N N 36 
99O C24 H242 SING N N 37 
99O C07 H071 SING N N 38 
99O C08 H081 SING N N 39 
99O C11 H111 SING N N 40 
99O C12 H121 SING N N 41 
99O C14 H142 SING N N 42 
99O C14 H141 SING N N 43 
99O C19 H193 SING N N 44 
99O C19 H191 SING N N 45 
99O C19 H192 SING N N 46 
99O C23 H231 SING N N 47 
99O O25 H251 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 
99O InChI            InChI                1.03  "InChI=1S/C18H20N2O4S/c1-2-20-15-8-9-16(13-6-3-7-14(17(13)15)18(20)22)25(23,24)19-10-4-5-12(21)11-19/h3,6-9,12,21H,2,4-5,10-11H2,1H3/t12-/m0/s1" 
99O InChIKey         InChI                1.03  CRDLMFHMOZIJOB-LBPRGKRZSA-N                                                                                                                      
99O SMILES_CANONICAL CACTVS               3.385 "CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCC[C@H](O)C4"                                                                                           
99O SMILES           CACTVS               3.385 "CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCC[CH](O)C4"                                                                                            
99O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCC[C@@H](C4)O"                                                                                            
99O SMILES           "OpenEye OEToolkits" 2.0.6 "CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCCC(C4)O"                                                                                                 
# 
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 
99O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-ethyl-6-[(3~{S})-3-oxidanylpiperidin-1-yl]sulfonyl-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 
99O "Create component" 2018-02-07 PDBJ 
99O "Initial release"  2019-02-06 RCSB 
# 
