data_5O3 # _chem_comp.id 5O3 _chem_comp.name "4-[[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonylamino]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 Cl N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-29 _chem_comp.pdbx_modified_date 2016-10-21 _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 460.891 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5O3 _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 5EHI _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 5O3 C1 C1 C 0 1 Y N N 52.174 42.800 11.056 -7.310 -0.991 -0.801 C1 5O3 1 5O3 C2 C2 C 0 1 Y N N 51.067 42.103 10.595 -7.555 -0.530 0.480 C2 5O3 2 5O3 C3 C3 C 0 1 Y N N 51.120 41.223 9.545 -6.549 0.087 1.202 C3 5O3 3 5O3 C4 C4 C 0 1 Y N N 52.346 40.976 8.910 -5.293 0.246 0.647 C4 5O3 4 5O3 C5 C5 C 0 1 Y N N 53.478 41.644 9.361 -5.038 -0.214 -0.636 C5 5O3 5 5O3 C6 C6 C 0 1 N N N 54.964 41.472 7.399 -2.694 0.139 -0.404 C6 5O3 6 5O3 C7 C7 C 0 1 Y N N 56.957 41.417 5.856 -0.356 0.487 -0.129 C7 5O3 7 5O3 C8 C8 C 0 1 Y N N 58.337 41.694 5.834 -0.253 -0.313 1.002 C8 5O3 8 5O3 C9 C9 C 0 1 Y N N 58.984 41.990 4.629 0.866 -0.228 1.806 C9 5O3 9 5O3 C10 C10 C 0 1 Y N N 58.258 42.038 3.409 1.883 0.654 1.488 C10 5O3 10 5O3 C11 C11 C 0 1 Y N N 56.858 41.754 3.413 1.783 1.452 0.363 C11 5O3 11 5O3 C12 C12 C 0 1 Y N N 56.480 39.231 1.141 4.742 0.651 -0.759 C12 5O3 12 5O3 C13 C13 C 0 1 Y N N 56.943 38.278 0.198 5.405 0.589 0.464 C13 5O3 13 5O3 C14 C14 C 0 1 Y N N 56.878 36.903 0.523 6.065 -0.555 0.830 C14 5O3 14 5O3 C15 C15 C 0 1 Y N N 56.397 36.454 1.781 6.072 -1.661 -0.025 C15 5O3 15 5O3 C16 C16 C 0 1 N N N 56.328 35.029 2.186 6.780 -2.893 0.366 C16 5O3 16 5O3 C17 C17 C 0 1 Y N N 55.934 37.402 2.708 5.405 -1.596 -1.253 C17 5O3 17 5O3 C18 C18 C 0 1 Y N N 55.968 38.750 2.381 4.747 -0.448 -1.614 C18 5O3 18 5O3 C19 C19 C 0 1 Y N N 56.230 41.424 4.656 0.669 1.367 -0.449 C19 5O3 19 5O3 CL CL1 CL 0 0 N N N 49.518 42.284 11.397 -9.130 -0.726 1.184 CL 5O3 20 5O3 C C20 C 0 1 Y N N 53.403 42.564 10.439 -6.051 -0.840 -1.362 C 5O3 21 5O3 N3 N1 N 0 1 N N N 56.534 40.637 0.924 4.070 1.811 -1.126 N3 5O3 22 5O3 N N2 N 0 1 N N N 54.566 43.282 10.860 -5.799 -1.306 -2.658 N 5O3 23 5O3 O O1 O 0 1 N N N 54.057 41.516 6.552 -2.815 0.074 0.804 O 5O3 24 5O3 N1 N3 N 0 1 N N N 54.749 41.469 8.754 -3.764 -0.053 -1.200 N1 5O3 25 5O3 S S1 S 0 1 N N N 55.951 41.787 1.980 3.081 2.574 -0.038 S 5O3 26 5O3 O1 O2 O 0 1 N N N 54.569 41.488 2.292 2.476 3.655 -0.734 O1 5O3 27 5O3 O2 O3 O 0 1 N N N 56.223 43.069 1.403 3.845 2.744 1.148 O2 5O3 28 5O3 N2 N4 N 0 1 N N N 56.325 41.334 7.090 -1.489 0.402 -0.947 N2 5O3 29 5O3 O4 O4 O 0 1 N N N 56.630 34.123 1.226 7.359 -2.949 1.433 O4 5O3 30 5O3 O3 O5 O 0 1 N N N 56.098 34.591 3.313 6.786 -3.958 -0.460 O3 5O3 31 5O3 H1 H1 H 0 1 N N N 52.087 43.505 11.869 -8.097 -1.472 -1.362 H1 5O3 32 5O3 H2 H2 H 0 1 N N N 50.224 40.723 9.209 -6.746 0.445 2.201 H2 5O3 33 5O3 H3 H3 H 0 1 N N N 52.409 40.280 8.086 -4.511 0.731 1.212 H3 5O3 34 5O3 H4 H4 H 0 1 N N N 58.901 41.678 6.755 -1.047 -1.002 1.251 H4 5O3 35 5O3 H5 H5 H 0 1 N N N 60.046 42.184 4.627 0.947 -0.850 2.685 H5 5O3 36 5O3 H6 H6 H 0 1 N N N 58.760 42.287 2.486 2.755 0.722 2.121 H6 5O3 37 5O3 H7 H7 H 0 1 N N N 57.339 38.598 -0.754 5.399 1.444 1.124 H7 5O3 38 5O3 H8 H8 H 0 1 N N N 57.203 36.175 -0.206 6.579 -0.602 1.779 H8 5O3 39 5O3 H9 H9 H 0 1 N N N 55.554 37.084 3.668 5.409 -2.448 -1.916 H9 5O3 40 5O3 H10 H10 H 0 1 N N N 55.590 39.465 3.097 4.232 -0.397 -2.562 H10 5O3 41 5O3 H11 H11 H 0 1 N N N 55.179 41.176 4.671 0.591 1.990 -1.327 H11 5O3 42 5O3 H12 H12 H 0 1 N N N 57.503 40.852 0.804 4.179 2.174 -2.019 H12 5O3 43 5O3 H13 H13 H 0 1 N N N 54.330 43.880 11.626 -4.920 -1.193 -3.051 H13 5O3 44 5O3 H14 H14 H 0 1 N N N 55.271 42.634 11.148 -6.505 -1.741 -3.162 H14 5O3 45 5O3 H15 H15 H 0 1 N N N 55.539 41.335 9.353 -3.654 -0.079 -2.163 H15 5O3 46 5O3 H16 H16 H 0 1 N N N 56.925 41.150 7.868 -1.406 0.533 -1.904 H16 5O3 47 5O3 H17 H17 H 0 1 N N N 56.178 33.644 3.308 7.263 -4.744 -0.160 H17 5O3 48 # 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 5O3 C13 C14 DOUB Y N 1 5O3 C13 C12 SING Y N 2 5O3 C14 C15 SING Y N 3 5O3 N3 C12 SING N N 4 5O3 N3 S SING N N 5 5O3 C12 C18 DOUB Y N 6 5O3 O4 C16 DOUB N N 7 5O3 O2 S DOUB N N 8 5O3 C15 C16 SING N N 9 5O3 C15 C17 DOUB Y N 10 5O3 S O1 DOUB N N 11 5O3 S C11 SING N N 12 5O3 C16 O3 SING N N 13 5O3 C18 C17 SING Y N 14 5O3 C10 C11 DOUB Y N 15 5O3 C10 C9 SING Y N 16 5O3 C11 C19 SING Y N 17 5O3 C9 C8 DOUB Y N 18 5O3 C19 C7 DOUB Y N 19 5O3 C8 C7 SING Y N 20 5O3 C7 N2 SING N N 21 5O3 O C6 DOUB N N 22 5O3 N2 C6 SING N N 23 5O3 C6 N1 SING N N 24 5O3 N1 C5 SING N N 25 5O3 C4 C5 DOUB Y N 26 5O3 C4 C3 SING Y N 27 5O3 C5 C SING Y N 28 5O3 C3 C2 DOUB Y N 29 5O3 C N SING N N 30 5O3 C C1 DOUB Y N 31 5O3 C2 C1 SING Y N 32 5O3 C2 CL SING N N 33 5O3 C1 H1 SING N N 34 5O3 C3 H2 SING N N 35 5O3 C4 H3 SING N N 36 5O3 C8 H4 SING N N 37 5O3 C9 H5 SING N N 38 5O3 C10 H6 SING N N 39 5O3 C13 H7 SING N N 40 5O3 C14 H8 SING N N 41 5O3 C17 H9 SING N N 42 5O3 C18 H10 SING N N 43 5O3 C19 H11 SING N N 44 5O3 N3 H12 SING N N 45 5O3 N H13 SING N N 46 5O3 N H14 SING N N 47 5O3 N1 H15 SING N N 48 5O3 N2 H16 SING N N 49 5O3 O3 H17 SING N N 50 # 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 5O3 InChI InChI 1.03 "InChI=1S/C20H17ClN4O5S/c21-13-6-9-18(17(22)10-13)24-20(28)23-15-2-1-3-16(11-15)31(29,30)25-14-7-4-12(5-8-14)19(26)27/h1-11,25H,22H2,(H,26,27)(H2,23,24,28)" 5O3 InChIKey InChI 1.03 DIJKNPFEDYLJPV-UHFFFAOYSA-N 5O3 SMILES_CANONICAL CACTVS 3.385 "Nc1cc(Cl)ccc1NC(=O)Nc2cccc(c2)[S](=O)(=O)Nc3ccc(cc3)C(O)=O" 5O3 SMILES CACTVS 3.385 "Nc1cc(Cl)ccc1NC(=O)Nc2cccc(c2)[S](=O)(=O)Nc3ccc(cc3)C(O)=O" 5O3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)S(=O)(=O)Nc2ccc(cc2)C(=O)O)NC(=O)Nc3ccc(cc3N)Cl" 5O3 SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)S(=O)(=O)Nc2ccc(cc2)C(=O)O)NC(=O)Nc3ccc(cc3N)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 5O3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-[[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonylamino]benzoic 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 5O3 "Create component" 2015-10-29 EBI 5O3 "Initial release" 2016-10-26 RCSB #