data_85P # _chem_comp.id 85P _chem_comp.name "2-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]quinoline-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H9 Cl F N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-05 _chem_comp.pdbx_modified_date 2018-01-12 _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 381.763 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 85P _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 5UEH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 85P C1 C1 C 0 1 Y N N -22.336 32.846 -9.464 -3.077 -0.580 -0.735 C1 85P 1 85P C2 C2 C 0 1 Y N N -22.052 31.490 -9.338 -2.477 -1.841 -0.809 C2 85P 2 85P C3 C3 C 0 1 Y N N -21.777 33.769 -8.624 -2.312 0.550 -0.536 C3 85P 3 85P C4 C4 C 0 1 Y N N -20.869 33.350 -7.623 -0.926 0.428 -0.407 C4 85P 4 85P C5 C5 C 0 1 Y N N -21.182 31.056 -8.382 -1.131 -1.985 -0.685 C5 85P 5 85P C6 C6 C 0 1 Y N N -20.555 31.972 -7.505 -0.319 -0.853 -0.481 C6 85P 6 85P C7 C7 C 0 1 Y N N -20.184 34.244 -6.753 -0.072 1.598 -0.195 C7 85P 7 85P C8 C8 C 0 1 Y N N -19.234 33.744 -5.898 1.293 1.377 -0.079 C8 85P 8 85P C9 C9 C 0 1 Y N N -18.951 32.377 -5.879 1.789 0.068 -0.168 C9 85P 9 85P C10 C10 C 0 1 Y N N -17.827 31.850 -5.067 3.250 -0.153 -0.042 C10 85P 10 85P C11 C11 C 0 1 Y N N -17.488 32.460 -3.859 3.771 -1.444 -0.126 C11 85P 11 85P C12 C12 C 0 1 Y N N -17.079 30.744 -5.473 4.107 0.928 0.155 C12 85P 12 85P C13 C13 C 0 1 Y N N -16.021 30.277 -4.711 5.465 0.717 0.271 C13 85P 13 85P C14 C14 C 0 1 Y N N -15.706 30.923 -3.534 5.978 -0.567 0.192 C14 85P 14 85P C15 C15 C 0 1 Y N N -16.435 32.003 -3.094 5.131 -1.644 -0.009 C15 85P 15 85P CL16 CL1 CL 0 0 N N N -14.352 30.377 -2.589 7.688 -0.826 0.338 CL16 85P 16 85P O17 O1 O 0 1 N N N -23.200 33.290 -10.498 -4.424 -0.466 -0.867 O17 85P 17 85P C18 C16 C 0 1 N N N -20.462 35.717 -6.727 -0.641 2.958 -0.108 C18 85P 18 85P O19 O2 O 0 1 N N N -21.509 36.181 -6.282 0.153 4.002 0.200 O19 85P 19 85P O20 O3 O 0 1 N N N -19.492 36.435 -7.214 -1.825 3.136 -0.315 O20 85P 20 85P S21 S1 S 0 1 N N N -22.593 33.516 -12.009 -5.185 -0.564 0.447 S21 85P 21 85P O22 O4 O 0 1 N N N -21.898 32.339 -12.389 -4.337 -0.012 1.444 O22 85P 22 85P O23 O5 O 0 1 N N N -23.702 34.013 -12.757 -6.497 -0.082 0.188 O23 85P 23 85P N24 N1 N 0 1 Y N N -19.614 31.498 -6.624 1.004 -0.970 -0.359 N24 85P 24 85P H1 H1 H 0 1 N N N -22.523 30.778 -10.000 -3.093 -2.714 -0.965 H1 85P 25 85P H2 H2 H 0 1 N N N -22.028 34.815 -8.724 -2.780 1.522 -0.481 H2 85P 26 85P H3 H3 H 0 1 N N N -20.969 30.001 -8.293 -0.684 -2.966 -0.744 H3 85P 27 85P H4 H4 H 0 1 N N N -18.702 34.412 -5.236 1.968 2.206 0.079 H4 85P 28 85P H5 H5 H 0 1 N N N -18.062 33.308 -3.516 3.112 -2.284 -0.283 H5 85P 29 85P H6 H6 H 0 1 N N N -17.329 30.244 -6.397 3.708 1.930 0.217 H6 85P 30 85P H7 H7 H 0 1 N N N -15.451 29.419 -5.034 6.130 1.554 0.424 H7 85P 31 85P H8 H8 H 0 1 N N N -16.186 32.487 -2.161 5.536 -2.643 -0.074 H8 85P 32 85P H9 H9 H 0 1 N N N -21.491 37.128 -6.352 -0.265 4.873 0.245 H9 85P 33 85P F1 F1 F 0 1 N Y N -21.532 34.763 -11.779 -5.336 -2.129 0.794 F1 85P 34 # 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 85P O23 S21 DOUB N N 1 85P O22 S21 DOUB N N 2 85P S21 O17 SING N N 3 85P O17 C1 SING N N 4 85P C1 C2 DOUB Y N 5 85P C1 C3 SING Y N 6 85P C2 C5 SING Y N 7 85P C3 C4 DOUB Y N 8 85P C5 C6 DOUB Y N 9 85P C4 C6 SING Y N 10 85P C4 C7 SING Y N 11 85P C6 N24 SING Y N 12 85P O20 C18 DOUB N N 13 85P C7 C18 SING N N 14 85P C7 C8 DOUB Y N 15 85P C18 O19 SING N N 16 85P N24 C9 DOUB Y N 17 85P C8 C9 SING Y N 18 85P C9 C10 SING N N 19 85P C12 C10 DOUB Y N 20 85P C12 C13 SING Y N 21 85P C10 C11 SING Y N 22 85P C13 C14 DOUB Y N 23 85P C11 C15 DOUB Y N 24 85P C14 C15 SING Y N 25 85P C14 CL16 SING N N 26 85P C2 H1 SING N N 27 85P C3 H2 SING N N 28 85P C5 H3 SING N N 29 85P C8 H4 SING N N 30 85P C11 H5 SING N N 31 85P C12 H6 SING N N 32 85P C13 H7 SING N N 33 85P C15 H8 SING N N 34 85P O19 H9 SING N N 35 85P S21 F1 SING N N 36 # 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 85P SMILES ACDLabs 12.01 "c1(ccc3c(c1)c(C(O)=O)cc(c2ccc(cc2)Cl)n3)OS(F)(=O)=O" 85P InChI InChI 1.03 "InChI=1S/C16H9ClFNO5S/c17-10-3-1-9(2-4-10)15-8-13(16(20)21)12-7-11(24-25(18,22)23)5-6-14(12)19-15/h1-8H,(H,20,21)" 85P InChIKey InChI 1.03 JIDKWLMRAUBGRX-UHFFFAOYSA-N 85P SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cc(nc2ccc(O[S](F)(=O)=O)cc12)c3ccc(Cl)cc3" 85P SMILES CACTVS 3.385 "OC(=O)c1cc(nc2ccc(O[S](F)(=O)=O)cc12)c3ccc(Cl)cc3" 85P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc(c3cc(ccc3n2)OS(=O)(=O)F)C(=O)O)Cl" 85P SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc(c3cc(ccc3n2)OS(=O)(=O)F)C(=O)O)Cl" # 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 85P "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]quinoline-4-carboxylic acid" 85P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(4-chlorophenyl)-6-fluorosulfonyloxy-quinoline-4-carboxylic 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 85P "Create component" 2017-01-05 RCSB 85P "Initial release" 2018-01-17 RCSB #