data_9YO
# 
_chem_comp.id                                    9YO 
_chem_comp.name                                  "1-[(2-chlorophenyl)sulfonyl]-5-methyl-3-[(4R)-2-methyl-4,5-dihydro-1H-imidazol-4-yl]-1H-indole" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H18 Cl N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-08-31 
_chem_comp.pdbx_modified_date                    2018-12-28 
_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                        387.883 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9YO 
_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        6AHS 
_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 
9YO C1  C1  C  0 1 Y N N -12.377 21.808 53.501 2.749  -0.653 0.308  C1  9YO 1  
9YO C2  C2  C  0 1 Y N N -13.799 19.883 53.847 4.940  0.143  -0.238 C2  9YO 2  
9YO C3  C3  C  0 1 N N R -12.714 27.687 53.973 -3.267 0.020  -0.766 C3  9YO 3  
9YO C4  C4  C  0 1 N N N -14.579 28.938 54.400 -4.455 -1.811 -0.182 C4  9YO 4  
9YO C5  C5  C  0 1 N N N -15.000 26.190 58.744 -1.022 5.288  -0.919 C5  9YO 5  
9YO O18 O1  O  0 1 N N N -10.514 22.107 55.122 1.045  -2.114 1.533  O18 9YO 6  
9YO S19 S1  S  0 1 N N N -11.178 22.772 54.031 1.392  -0.740 1.429  S19 9YO 7  
9YO O8  O2  O  0 1 N N N -10.204 22.940 53.000 1.747  0.058  2.550  O8  9YO 8  
9YO C12 C6  C  0 1 Y N N -12.744 20.693 54.257 3.875  0.075  0.641  C12 9YO 9  
9YO C26 C7  C  0 1 Y N N -13.067 22.072 52.307 2.689  -1.318 -0.904 C26 9YO 10 
9YO CL9 CL1 CL 0 0 N N N -12.622 23.448 51.258 1.276  -2.238 -1.320 CL9 9YO 11 
9YO C20 C8  C  0 1 Y N N -14.130 21.276 51.916 3.754  -1.250 -1.783 C20 9YO 12 
9YO C17 C9  C  0 1 Y N N -14.489 20.176 52.679 4.878  -0.517 -1.451 C17 9YO 13 
9YO N14 N1  N  0 1 Y N N -11.783 24.264 54.521 0.108  0.014  0.705  N14 9YO 14 
9YO C24 C10 C  0 1 Y N N -11.770 25.352 53.705 -1.056 -0.600 0.333  C24 9YO 15 
9YO C15 C11 C  0 1 Y N N -12.557 24.462 55.640 0.051  1.354  0.393  C15 9YO 16 
9YO C7  C12 C  0 1 Y N N -12.985 23.685 56.707 0.938  2.414  0.555  C7  9YO 17 
9YO C25 C13 C  0 1 Y N N -13.005 25.784 55.568 -1.200 1.587  -0.206 C25 9YO 18 
9YO C23 C14 C  0 1 Y N N -13.749 26.375 56.581 -1.540 2.874  -0.630 C23 9YO 19 
9YO C16 C15 C  0 1 Y N N -14.145 25.595 57.661 -0.654 3.900  -0.461 C16 9YO 20 
9YO C13 C16 C  0 1 Y N N -13.776 24.250 57.713 0.582  3.674  0.130  C13 9YO 21 
9YO C11 C17 C  0 1 Y N N -12.343 26.342 54.503 -1.887 0.294  -0.225 C11 9YO 22 
9YO N6  N2  N  0 1 N N N -14.174 27.864 53.861 -3.482 -1.426 -0.923 N6  9YO 23 
9YO C10 C18 C  0 1 N N N -12.360 28.880 54.912 -4.343 0.444  0.255  C10 9YO 24 
9YO N21 N3  N  0 1 N N N -13.618 29.603 54.994 -5.037 -0.821 0.551  N21 9YO 25 
9YO C22 C19 C  0 1 N N N -16.021 29.340 54.452 -4.916 -3.245 -0.124 C22 9YO 26 
9YO H1  H1  H  0 1 N N N -14.081 19.025 54.439 5.820  0.712  0.022  H1  9YO 27 
9YO H2  H2  H  0 1 N N N -12.237 27.848 52.995 -3.415 0.536  -1.714 H2  9YO 28 
9YO H3  H3  H  0 1 N N N -16.062 26.066 58.483 -1.515 5.820  -0.106 H3  9YO 29 
9YO H4  H4  H  0 1 N N N -14.794 25.679 59.696 -0.119 5.825  -1.211 H4  9YO 30 
9YO H5  H5  H  0 1 N N N -14.770 27.261 58.846 -1.696 5.221  -1.773 H5  9YO 31 
9YO H6  H6  H  0 1 N N N -12.207 20.458 55.164 3.924  0.591  1.589  H6  9YO 32 
9YO H7  H7  H  0 1 N N N -14.679 21.512 51.017 3.708  -1.769 -2.729 H7  9YO 33 
9YO H8  H8  H  0 1 N N N -15.307 19.546 52.364 5.710  -0.463 -2.138 H8  9YO 34 
9YO H9  H9  H  0 1 N N N -11.406 25.430 52.691 -1.274 -1.650 0.467  H9  9YO 35 
9YO H11 H11 H  0 1 N N N -12.707 22.643 56.761 1.902  2.249  1.013  H11 9YO 36 
9YO H12 H12 H  0 1 N N N -14.015 27.421 56.530 -2.500 3.056  -1.090 H12 9YO 37 
9YO H13 H13 H  0 1 N N N -14.105 23.638 58.540 1.271  4.496  0.257  H13 9YO 38 
9YO H15 H15 H  0 1 N N N -12.041 28.524 55.903 -3.881 0.850  1.155  H15 9YO 39 
9YO H16 H16 H  0 1 N N N -16.635 28.570 53.961 -5.685 -3.409 -0.879 H16 9YO 40 
9YO H17 H17 H  0 1 N N N -16.335 29.445 55.501 -4.071 -3.906 -0.317 H17 9YO 41 
9YO H18 H18 H  0 1 N N N -16.153 30.301 53.932 -5.325 -3.456 0.863  H18 9YO 42 
9YO H10 H10 H  0 1 N N N -11.569 29.508 54.476 -5.029 1.166  -0.186 H10 9YO 43 
9YO H14 H14 H  0 1 N N N -13.735 30.489 55.443 -5.782 -0.930 1.163  H14 9YO 44 
# 
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 
9YO CL9 C26 SING N N 1  
9YO C20 C26 DOUB Y N 2  
9YO C20 C17 SING Y N 3  
9YO C26 C1  SING Y N 4  
9YO C17 C2  DOUB Y N 5  
9YO O8  S19 DOUB N N 6  
9YO C1  S19 SING N N 7  
9YO C1  C12 DOUB Y N 8  
9YO C24 C11 DOUB Y N 9  
9YO C24 N14 SING Y N 10 
9YO C2  C12 SING Y N 11 
9YO N6  C3  SING N N 12 
9YO N6  C4  DOUB N N 13 
9YO C3  C11 SING N N 14 
9YO C3  C10 SING N N 15 
9YO S19 N14 SING N N 16 
9YO S19 O18 DOUB N N 17 
9YO C4  C22 SING N N 18 
9YO C4  N21 SING N N 19 
9YO C11 C25 SING Y N 20 
9YO N14 C15 SING Y N 21 
9YO C10 N21 SING N N 22 
9YO C25 C15 DOUB Y N 23 
9YO C25 C23 SING Y N 24 
9YO C15 C7  SING Y N 25 
9YO C23 C16 DOUB Y N 26 
9YO C7  C13 DOUB Y N 27 
9YO C16 C13 SING Y N 28 
9YO C16 C5  SING N N 29 
9YO C2  H1  SING N N 30 
9YO C3  H2  SING N N 31 
9YO C5  H3  SING N N 32 
9YO C5  H4  SING N N 33 
9YO C5  H5  SING N N 34 
9YO C12 H6  SING N N 35 
9YO C20 H7  SING N N 36 
9YO C17 H8  SING N N 37 
9YO C24 H9  SING N N 38 
9YO C7  H11 SING N N 39 
9YO C23 H12 SING N N 40 
9YO C13 H13 SING N N 41 
9YO C10 H15 SING N N 42 
9YO C22 H16 SING N N 43 
9YO C22 H17 SING N N 44 
9YO C22 H18 SING N N 45 
9YO C10 H10 SING N N 46 
9YO N21 H14 SING N N 47 
# 
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 
9YO SMILES           ACDLabs              12.01 "c4(S(=O)(n3c1ccc(C)cc1c(C2CNC(C)=N2)c3)=O)ccccc4Cl"                                                                                                   
9YO InChI            InChI                1.03  "InChI=1S/C19H18ClN3O2S/c1-12-7-8-18-14(9-12)15(17-10-21-13(2)22-17)11-23(18)26(24,25)19-6-4-3-5-16(19)20/h3-9,11,17H,10H2,1-2H3,(H,21,22)/t17-/m0/s1" 
9YO InChIKey         InChI                1.03  QKLXECCUITXSOU-KRWDZBQOSA-N                                                                                                                            
9YO SMILES_CANONICAL CACTVS               3.385 "Cc1ccc2n(cc([C@@H]3CNC(=N3)C)c2c1)[S](=O)(=O)c4ccccc4Cl"                                                                                              
9YO SMILES           CACTVS               3.385 "Cc1ccc2n(cc([CH]3CNC(=N3)C)c2c1)[S](=O)(=O)c4ccccc4Cl"                                                                                                
9YO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(c1)c(cn2S(=O)(=O)c3ccccc3Cl)[C@@H]4CNC(=N4)C"                                                                                                
9YO SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(c1)c(cn2S(=O)(=O)c3ccccc3Cl)C4CNC(=N4)C"                                                                                                     
# 
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 
9YO "SYSTEMATIC NAME" ACDLabs              12.01 "1-[(2-chlorophenyl)sulfonyl]-5-methyl-3-[(4R)-2-methyl-4,5-dihydro-1H-imidazol-4-yl]-1H-indole" 
9YO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(2-chlorophenyl)sulfonyl-5-methyl-3-[(4~{R})-2-methyl-4,5-dihydro-1~{H}-imidazol-4-yl]indole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9YO "Create component" 2018-08-31 PDBJ 
9YO "Initial release"  2019-01-02 RCSB 
# 
