data_5O0 # _chem_comp.id 5O0 _chem_comp.name "4-[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonyloxybenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H16 Cl N3 O6 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 461.876 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5O0 _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 5EHG _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 5O0 C3 C1 C 0 1 Y N N 20.253 51.048 -10.057 -5.026 -1.949 -0.496 C3 5O0 1 5O0 C4 C2 C 0 1 Y N N 21.467 51.316 -9.443 -4.178 -0.893 -0.774 C4 5O0 2 5O0 C5 C3 C 0 1 Y N N 22.619 50.594 -9.821 -4.649 0.409 -0.712 C5 5O0 3 5O0 C6 C4 C 0 1 N N N 24.173 50.822 -7.929 -2.489 1.411 -0.650 C6 5O0 4 5O0 C1 C5 C 0 1 Y N N 21.313 49.298 -11.444 -6.826 -0.414 -0.102 C1 5O0 5 5O0 C2 C6 C 0 1 Y N N 20.227 50.070 -11.043 -6.347 -1.711 -0.161 C2 5O0 6 5O0 C9 C7 C 0 1 Y N N 28.148 50.459 -5.068 1.953 2.957 -1.088 C9 5O0 7 5O0 O5 O1 O 0 1 N N N 30.098 56.155 -0.126 6.840 -1.242 -2.904 O5 5O0 8 5O0 S S1 S 0 1 N N N 25.083 51.206 -2.582 2.050 0.495 2.088 S 5O0 9 5O0 O1 O2 O 0 1 N N N 23.711 51.075 -2.880 0.968 0.403 3.004 O1 5O0 10 5O0 O2 O3 O 0 1 N N N 25.691 50.512 -1.511 3.331 0.996 2.445 O2 5O0 11 5O0 C13 C8 C 0 1 Y N N 27.110 53.312 -1.032 3.334 -0.824 -0.581 C13 5O0 12 5O0 C18 C9 C 0 1 Y N N 26.138 54.931 -2.665 4.600 -1.382 1.391 C18 5O0 13 5O0 C17 C10 C 0 1 Y N N 27.150 55.859 -2.340 5.739 -1.513 0.629 C17 5O0 14 5O0 C16 C11 C 0 1 N N N 29.178 56.528 -1.062 6.898 -1.444 -1.573 C16 5O0 15 5O0 C19 C12 C 0 1 Y N N 25.432 51.155 -5.217 0.131 1.591 0.488 C19 5O0 16 5O0 O4 O4 O 0 1 N N N 29.280 57.648 -1.561 7.953 -1.741 -1.049 O4 5O0 17 5O0 O3 O5 O 0 1 N N N 25.123 52.802 -2.251 2.275 -0.910 1.546 O3 5O0 18 5O0 C15 C13 C 0 1 Y N N 28.141 55.519 -1.370 5.681 -1.304 -0.752 C15 5O0 19 5O0 C14 C14 C 0 1 Y N N 28.116 54.246 -0.724 4.468 -0.952 -1.352 C14 5O0 20 5O0 C8 C15 C 0 1 Y N N 27.541 50.594 -6.328 0.601 3.061 -1.354 C8 5O0 21 5O0 C10 C16 C 0 1 Y N N 27.396 50.667 -3.897 2.394 2.169 -0.041 C10 5O0 22 5O0 C11 C17 C 0 1 Y N N 26.012 51.016 -3.950 1.484 1.486 0.746 C11 5O0 23 5O0 C12 C18 C 0 1 Y N N 26.135 53.671 -1.997 3.395 -1.038 0.791 C12 5O0 24 5O0 C7 C19 C 0 1 Y N N 26.172 50.950 -6.403 -0.314 2.373 -0.570 C7 5O0 25 5O0 N1 N1 N 0 1 N N N 23.900 50.883 -9.273 -3.790 1.481 -0.994 N1 5O0 26 5O0 O O6 O 0 1 N N N 23.316 50.546 -7.061 -2.041 0.387 -0.170 O 5O0 27 5O0 N N2 N 0 1 N N N 23.685 48.828 -11.173 -6.461 1.963 -0.309 N 5O0 28 5O0 CL CL1 CL 0 0 N N N 18.778 49.884 -11.906 -7.410 -3.043 0.173 CL 5O0 29 5O0 C C20 C 0 1 Y N N 22.556 49.560 -10.821 -5.979 0.651 -0.368 C 5O0 30 5O0 N2 N3 N 0 1 N N N 25.527 51.140 -7.662 -1.684 2.476 -0.837 N2 5O0 31 5O0 H1 H1 H 0 1 N N N 19.357 51.582 -9.778 -4.658 -2.963 -0.546 H1 5O0 32 5O0 H2 H2 H 0 1 N N N 21.531 52.075 -8.678 -3.149 -1.083 -1.040 H2 5O0 33 5O0 H3 H3 H 0 1 N N N 21.211 48.532 -12.198 -7.858 -0.231 0.160 H3 5O0 34 5O0 H4 H4 H 0 1 N N N 29.193 50.195 -4.998 2.666 3.489 -1.700 H4 5O0 35 5O0 H5 H5 H 0 1 N N N 30.719 56.862 0.008 7.663 -1.345 -3.400 H5 5O0 36 5O0 H6 H6 H 0 1 N N N 27.081 52.348 -0.547 2.396 -0.552 -1.043 H6 5O0 37 5O0 H7 H7 H 0 1 N N N 25.385 55.169 -3.401 4.644 -1.544 2.458 H7 5O0 38 5O0 H8 H8 H 0 1 N N N 27.175 56.824 -2.824 6.675 -1.780 1.096 H8 5O0 39 5O0 H9 H9 H 0 1 N N N 24.389 51.427 -5.290 -0.579 1.058 1.103 H9 5O0 40 5O0 H10 H10 H 0 1 N N N 28.873 53.999 0.005 4.420 -0.782 -2.417 H10 5O0 41 5O0 H11 H11 H 0 1 N N N 28.112 50.428 -7.230 0.257 3.677 -2.172 H11 5O0 42 5O0 H12 H12 H 0 1 N N N 27.877 50.560 -2.936 3.451 2.085 0.162 H12 5O0 43 5O0 H13 H13 H 0 1 N N N 24.637 51.143 -9.897 -4.133 2.273 -1.437 H13 5O0 44 5O0 H14 H14 H 0 1 N N N 24.468 49.144 -10.638 -7.389 2.129 -0.082 H14 5O0 45 5O0 H15 H15 H 0 1 N N N 23.525 47.858 -10.988 -5.867 2.707 -0.496 H15 5O0 46 5O0 H16 H16 H 0 1 N N N 26.070 51.525 -8.409 -2.054 3.313 -1.157 H16 5O0 47 # 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 5O0 CL C2 SING N N 1 5O0 C1 C2 DOUB Y N 2 5O0 C1 C SING Y N 3 5O0 N C SING N N 4 5O0 C2 C3 SING Y N 5 5O0 C C5 DOUB Y N 6 5O0 C3 C4 DOUB Y N 7 5O0 C5 C4 SING Y N 8 5O0 C5 N1 SING N N 9 5O0 N1 C6 SING N N 10 5O0 C6 N2 SING N N 11 5O0 C6 O DOUB N N 12 5O0 N2 C7 SING N N 13 5O0 C7 C8 DOUB Y N 14 5O0 C7 C19 SING Y N 15 5O0 C8 C9 SING Y N 16 5O0 C19 C11 DOUB Y N 17 5O0 C9 C10 DOUB Y N 18 5O0 C11 C10 SING Y N 19 5O0 C11 S SING N N 20 5O0 O1 S DOUB N N 21 5O0 C18 C17 DOUB Y N 22 5O0 C18 C12 SING Y N 23 5O0 S O3 SING N N 24 5O0 S O2 DOUB N N 25 5O0 C17 C15 SING Y N 26 5O0 O3 C12 SING N N 27 5O0 C12 C13 DOUB Y N 28 5O0 O4 C16 DOUB N N 29 5O0 C15 C16 SING N N 30 5O0 C15 C14 DOUB Y N 31 5O0 C16 O5 SING N N 32 5O0 C13 C14 SING Y N 33 5O0 C3 H1 SING N N 34 5O0 C4 H2 SING N N 35 5O0 C1 H3 SING N N 36 5O0 C9 H4 SING N N 37 5O0 O5 H5 SING N N 38 5O0 C13 H6 SING N N 39 5O0 C18 H7 SING N N 40 5O0 C17 H8 SING N N 41 5O0 C19 H9 SING N N 42 5O0 C14 H10 SING N N 43 5O0 C8 H11 SING N N 44 5O0 C10 H12 SING N N 45 5O0 N1 H13 SING N N 46 5O0 N H14 SING N N 47 5O0 N H15 SING N N 48 5O0 N2 H16 SING N N 49 # 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 5O0 InChI InChI 1.03 "InChI=1S/C20H16ClN3O6S/c21-13-6-9-18(17(22)10-13)24-20(27)23-14-2-1-3-16(11-14)31(28,29)30-15-7-4-12(5-8-15)19(25)26/h1-11H,22H2,(H,25,26)(H2,23,24,27)" 5O0 InChIKey InChI 1.03 HGNQXSWLGVYPCQ-UHFFFAOYSA-N 5O0 SMILES_CANONICAL CACTVS 3.385 "Nc1cc(Cl)ccc1NC(=O)Nc2cccc(c2)[S](=O)(=O)Oc3ccc(cc3)C(O)=O" 5O0 SMILES CACTVS 3.385 "Nc1cc(Cl)ccc1NC(=O)Nc2cccc(c2)[S](=O)(=O)Oc3ccc(cc3)C(O)=O" 5O0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)S(=O)(=O)Oc2ccc(cc2)C(=O)O)NC(=O)Nc3ccc(cc3N)Cl" 5O0 SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)S(=O)(=O)Oc2ccc(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 5O0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonyloxybenzoic 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 5O0 "Create component" 2015-10-29 EBI 5O0 "Initial release" 2016-10-26 RCSB #