data_72P # _chem_comp.id 72P _chem_comp.name "3-(6-chloranyl-2-methyl-1-phenyl-indol-3-yl)sulfanylbenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H16 Cl N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-17 _chem_comp.pdbx_modified_date 2016-12-22 _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 393.886 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 72P _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 5LQQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 72P CL1 CL1 CL 0 0 N N N -12.307 -20.508 -1.386 -4.015 -3.846 -0.810 CL1 72P 1 72P C1 C1 C 0 1 Y N N -13.197 -21.418 -0.193 -2.789 -2.772 -0.211 C1 72P 2 72P C2 C2 C 0 1 Y N N -14.215 -20.768 0.505 -1.600 -3.293 0.283 C2 72P 3 72P C3 C3 C 0 1 Y N N -14.943 -21.455 1.456 -0.624 -2.463 0.758 C3 72P 4 72P C4 C4 C 0 1 Y N N -14.641 -22.798 1.701 -0.822 -1.081 0.748 C4 72P 5 72P C5 C5 C 0 1 Y N N -15.182 -23.778 2.605 -0.010 0.067 1.170 C5 72P 6 72P S1 S1 S 0 1 N N N -16.511 -23.508 3.715 1.604 0.006 1.877 S1 72P 7 72P C6 C6 C 0 1 Y N N -15.881 -22.390 4.950 2.657 0.080 0.466 C6 72P 8 72P C7 C7 C 0 1 Y N N -14.666 -21.729 4.884 2.107 0.169 -0.809 C7 72P 9 72P C8 C8 C 0 1 Y N N -14.279 -20.878 5.895 2.929 0.227 -1.918 C8 72P 10 72P C9 C9 C 0 1 Y N N -15.099 -20.675 6.989 4.301 0.197 -1.769 C9 72P 11 72P C10 C10 C 0 1 Y N N -16.320 -21.326 7.075 4.864 0.108 -0.494 C10 72P 12 72P C11 C11 C 0 1 N N N -17.214 -21.112 8.254 6.332 0.075 -0.332 C11 72P 13 72P O1 O1 O 0 1 N N N -18.347 -21.770 8.220 6.819 -0.003 0.778 O1 72P 14 72P O2 O2 O 0 1 N N N -16.906 -20.374 9.179 7.130 0.133 -1.416 O2 72P 15 72P C12 C12 C 0 1 Y N N -16.703 -22.182 6.049 4.035 0.055 0.627 C12 72P 16 72P C13 C13 C 0 1 Y N N -14.502 -24.952 2.421 -0.731 1.175 0.915 C13 72P 17 72P C14 C14 C 0 1 N N N -14.688 -26.259 3.106 -0.281 2.586 1.192 C14 72P 18 72P N1 N1 N 0 1 Y N N -13.532 -24.754 1.445 -1.943 0.823 0.362 N1 72P 19 72P C15 C15 C 0 1 Y N N -12.611 -25.747 0.973 -2.942 1.724 -0.026 C15 72P 20 72P C16 C16 C 0 1 Y N N -11.310 -25.762 1.440 -2.708 2.616 -1.065 C16 72P 21 72P C17 C17 C 0 1 Y N N -10.434 -26.738 0.988 -3.696 3.503 -1.446 C17 72P 22 72P C18 C18 C 0 1 Y N N -10.856 -27.697 0.093 -4.916 3.503 -0.795 C18 72P 23 72P C19 C19 C 0 1 Y N N -12.157 -27.684 -0.357 -5.151 2.616 0.239 C19 72P 24 72P C20 C20 C 0 1 Y N N -13.045 -26.714 0.086 -4.170 1.724 0.622 C20 72P 25 72P C21 C21 C 0 1 Y N N -13.607 -23.431 0.991 -2.024 -0.548 0.249 C21 72P 26 72P C22 C22 C 0 1 Y N N -12.865 -22.747 0.029 -3.003 -1.410 -0.235 C22 72P 27 72P H1 H1 H 0 1 N N N -14.433 -19.730 0.302 -1.445 -4.361 0.292 H1 72P 28 72P H2 H2 H 0 1 N N N -15.734 -20.962 2.002 0.298 -2.875 1.141 H2 72P 29 72P H3 H3 H 0 1 N N N -14.018 -21.882 4.034 1.035 0.192 -0.932 H3 72P 30 72P H4 H4 H 0 1 N N N -13.330 -20.367 5.833 2.497 0.296 -2.905 H4 72P 31 72P H5 H5 H 0 1 N N N -14.788 -20.007 7.779 4.939 0.243 -2.639 H5 72P 32 72P H6 H6 H 0 1 N N N -17.601 -20.370 9.826 8.084 0.108 -1.260 H6 72P 33 72P H7 H7 H 0 1 N N N -17.653 -22.692 6.108 4.464 -0.010 1.615 H7 72P 34 72P H8 H8 H 0 1 N N N -14.054 -26.297 4.004 0.241 2.979 0.319 H8 72P 35 72P H9 H9 H 0 1 N N N -15.743 -26.373 3.397 -1.149 3.209 1.406 H9 72P 36 72P H10 H10 H 0 1 N N N -14.406 -27.074 2.423 0.391 2.591 2.050 H10 72P 37 72P H11 H11 H 0 1 N N N -10.978 -25.020 2.151 -1.756 2.616 -1.574 H11 72P 38 72P H12 H12 H 0 1 N N N -9.413 -26.746 1.340 -3.515 4.197 -2.254 H12 72P 39 72P H13 H13 H 0 1 N N N -10.169 -28.455 -0.254 -5.687 4.198 -1.095 H13 72P 40 72P H14 H14 H 0 1 N N N -12.489 -28.434 -1.060 -6.107 2.617 0.743 H14 72P 41 72P H15 H15 H 0 1 N N N -14.068 -26.715 -0.260 -4.354 1.031 1.430 H15 72P 42 72P H16 H16 H 0 1 N N N -12.069 -23.229 -0.518 -3.929 -1.014 -0.626 H16 72P 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 72P CL1 C1 SING N N 1 72P C19 C20 DOUB Y N 2 72P C19 C18 SING Y N 3 72P C1 C22 DOUB Y N 4 72P C1 C2 SING Y N 5 72P C22 C21 SING Y N 6 72P C20 C15 SING Y N 7 72P C18 C17 DOUB Y N 8 72P C2 C3 DOUB Y N 9 72P C15 C16 DOUB Y N 10 72P C15 N1 SING N N 11 72P C17 C16 SING Y N 12 72P C21 N1 SING Y N 13 72P C21 C4 DOUB Y N 14 72P N1 C13 SING Y N 15 72P C3 C4 SING Y N 16 72P C4 C5 SING Y N 17 72P C13 C5 DOUB Y N 18 72P C13 C14 SING N N 19 72P C5 S1 SING N N 20 72P S1 C6 SING N N 21 72P C7 C6 DOUB Y N 22 72P C7 C8 SING Y N 23 72P C6 C12 SING Y N 24 72P C8 C9 DOUB Y N 25 72P C12 C10 DOUB Y N 26 72P C9 C10 SING Y N 27 72P C10 C11 SING N N 28 72P O1 C11 DOUB N N 29 72P C11 O2 SING N N 30 72P C2 H1 SING N N 31 72P C3 H2 SING N N 32 72P C7 H3 SING N N 33 72P C8 H4 SING N N 34 72P C9 H5 SING N N 35 72P O2 H6 SING N N 36 72P C12 H7 SING N N 37 72P C14 H8 SING N N 38 72P C14 H9 SING N N 39 72P C14 H10 SING N N 40 72P C16 H11 SING N N 41 72P C17 H12 SING N N 42 72P C18 H13 SING N N 43 72P C19 H14 SING N N 44 72P C20 H15 SING N N 45 72P C22 H16 SING N N 46 # 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 72P InChI InChI 1.03 "InChI=1S/C22H16ClNO2S/c1-14-21(27-18-9-5-6-15(12-18)22(25)26)19-11-10-16(23)13-20(19)24(14)17-7-3-2-4-8-17/h2-13H,1H3,(H,25,26)" 72P InChIKey InChI 1.03 QESQUQBNRUZICQ-UHFFFAOYSA-N 72P SMILES_CANONICAL CACTVS 3.385 "Cc1n(c2ccccc2)c3cc(Cl)ccc3c1Sc4cccc(c4)C(O)=O" 72P SMILES CACTVS 3.385 "Cc1n(c2ccccc2)c3cc(Cl)ccc3c1Sc4cccc(c4)C(O)=O" 72P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1c(c2ccc(cc2n1c3ccccc3)Cl)Sc4cccc(c4)C(=O)O" 72P SMILES "OpenEye OEToolkits" 2.0.5 "Cc1c(c2ccc(cc2n1c3ccccc3)Cl)Sc4cccc(c4)C(=O)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 72P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "3-(6-chloranyl-2-methyl-1-phenyl-indol-3-yl)sulfanylbenzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 72P "Create component" 2016-08-17 EBI 72P "Initial release" 2016-12-28 RCSB #