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 #