data_52M # _chem_comp.id 52M _chem_comp.name "2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[(sulfanylcarbonyl)amino]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H13 N O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-16 _chem_comp.pdbx_modified_date 2015-07-31 _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 407.396 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 52M _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 5C5E _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 52M S1 S1 S 0 1 N N N 15.561 -22.608 33.087 -7.041 0.374 0.352 S1 52M 1 52M C21 C1 C 0 1 N N N 15.422 -21.302 32.060 -5.306 0.163 0.123 C21 52M 2 52M N1 N1 N 0 1 N N N 16.507 -21.015 31.132 -4.440 0.986 0.747 N1 52M 3 52M C17 C2 C 0 1 Y N N 16.527 -19.897 30.178 -3.068 0.761 0.643 C17 52M 4 52M C18 C3 C 0 1 Y N N 15.363 -19.369 29.608 -2.536 0.267 -0.543 C18 52M 5 52M C19 C4 C 0 1 Y N N 15.430 -18.302 28.706 -1.168 0.043 -0.648 C19 52M 6 52M C20 C5 C 0 1 N N N 14.131 -17.739 28.096 -0.596 -0.482 -1.906 C20 52M 7 52M O4 O1 O 0 1 N N N 13.663 -16.622 28.479 -1.401 -0.743 -2.954 O4 52M 8 52M O5 O2 O 0 1 N N N 13.514 -18.394 27.205 0.599 -0.677 -1.994 O5 52M 9 52M C16 C6 C 0 1 Y N N 17.763 -19.352 29.833 -2.237 1.038 1.725 C16 52M 10 52M C15 C7 C 0 1 Y N N 17.842 -18.289 28.926 -0.880 0.820 1.635 C15 52M 11 52M C14 C8 C 0 1 Y N N 16.680 -17.750 28.369 -0.329 0.319 0.453 C14 52M 12 52M C10 C9 C 0 1 N N N 16.770 -16.656 27.435 1.121 0.085 0.354 C10 52M 13 52M C9 C10 C 0 1 N N N 17.103 -15.429 28.046 1.656 -1.223 0.398 C9 52M 14 52M C4 C11 C 0 1 N N N 17.515 -14.357 27.266 3.056 -1.404 0.299 C4 52M 15 52M O2 O3 O 0 1 N N N 17.607 -14.491 25.874 3.887 -0.350 0.163 O2 52M 16 52M C5 C12 C 0 1 N N N 17.849 -13.125 27.863 3.576 -2.683 0.343 C5 52M 17 52M C8 C13 C 0 1 N N N 17.013 -15.262 29.444 0.804 -2.335 0.540 C8 52M 18 52M C7 C14 C 0 1 N N N 17.346 -14.044 30.036 1.324 -3.587 0.582 C7 52M 19 52M C6 C15 C 0 1 N N N 17.764 -12.974 29.246 2.718 -3.780 0.483 C6 52M 20 52M O3 O4 O 0 1 N N N 18.054 -11.910 29.765 3.180 -4.915 0.522 O3 52M 21 52M C11 C16 C 0 1 Y N N 16.864 -16.776 26.031 2.061 1.199 0.200 C11 52M 22 52M C3 C17 C 0 1 Y N N 17.280 -15.704 25.263 3.440 0.922 0.114 C3 52M 23 52M C2 C18 C 0 1 Y N N 17.373 -15.833 23.860 4.334 1.973 -0.027 C2 52M 24 52M C12 C19 C 0 1 Y N N 16.535 -17.999 25.408 1.604 2.522 0.147 C12 52M 25 52M C13 C20 C 0 1 Y N N 16.627 -18.126 24.019 2.497 3.542 0.003 C13 52M 26 52M C1 C21 C 0 1 Y N N 17.047 -17.042 23.248 3.865 3.276 -0.077 C1 52M 27 52M O1 O5 O 0 1 N N N 17.156 -17.124 21.839 4.742 4.301 -0.215 O1 52M 28 52M O6 O6 O 0 1 N N N 14.212 -20.496 32.126 -4.891 -0.724 -0.597 O6 52M 29 52M H1 H1 H 0 1 N N N 14.439 -22.557 33.742 -7.524 -0.671 -0.463 H1 52M 30 52M H2 H2 H 0 1 N N N 17.299 -21.625 31.145 -4.771 1.734 1.268 H2 52M 31 52M H3 H3 H 0 1 N N N 14.403 -19.790 29.867 -3.184 0.058 -1.381 H3 52M 32 52M H4 H4 H 0 1 N N N 12.862 -16.434 28.004 -0.981 -1.085 -3.755 H4 52M 33 52M H5 H5 H 0 1 N N N 18.666 -19.753 30.269 -2.659 1.426 2.641 H5 52M 34 52M H6 H6 H 0 1 N N N 18.806 -17.884 28.656 -0.241 1.038 2.478 H6 52M 35 52M H7 H7 H 0 1 N N N 18.171 -12.297 27.249 4.642 -2.837 0.268 H7 52M 36 52M H9 H9 H 0 1 N N N 16.683 -16.085 30.061 -0.263 -2.191 0.615 H9 52M 37 52M H10 H10 H 0 1 N N N 17.280 -13.929 31.108 0.669 -4.439 0.691 H10 52M 38 52M H11 H11 H 0 1 N N N 17.697 -14.995 23.261 5.393 1.777 -0.098 H11 52M 39 52M H12 H12 H 0 1 N N N 16.212 -18.838 26.006 0.547 2.734 0.221 H12 52M 40 52M H13 H13 H 0 1 N N N 16.373 -19.062 23.543 2.145 4.562 -0.037 H13 52M 41 52M H14 H14 H 0 1 N N N 16.907 -17.995 21.552 4.927 4.540 -1.134 H14 52M 42 # 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 52M O1 C1 SING N N 1 52M C1 C2 DOUB Y N 2 52M C1 C13 SING Y N 3 52M C2 C3 SING Y N 4 52M C13 C12 DOUB Y N 5 52M C3 O2 SING N N 6 52M C3 C11 DOUB Y N 7 52M C12 C11 SING Y N 8 52M O2 C4 SING N N 9 52M C11 C10 SING N N 10 52M O5 C20 DOUB N N 11 52M C4 C5 DOUB N N 12 52M C4 C9 SING N N 13 52M C10 C9 DOUB N N 14 52M C10 C14 SING N N 15 52M C5 C6 SING N N 16 52M C9 C8 SING N N 17 52M C20 O4 SING N N 18 52M C20 C19 SING N N 19 52M C14 C19 DOUB Y N 20 52M C14 C15 SING Y N 21 52M C19 C18 SING Y N 22 52M C15 C16 DOUB Y N 23 52M C6 O3 DOUB N N 24 52M C6 C7 SING N N 25 52M C8 C7 DOUB N N 26 52M C18 C17 DOUB Y N 27 52M C16 C17 SING Y N 28 52M C17 N1 SING N N 29 52M N1 C21 SING N N 30 52M C21 O6 DOUB N N 31 52M C21 S1 SING N N 32 52M S1 H1 SING N N 33 52M N1 H2 SING N N 34 52M C18 H3 SING N N 35 52M O4 H4 SING N N 36 52M C16 H5 SING N N 37 52M C15 H6 SING N N 38 52M C5 H7 SING N N 39 52M C8 H9 SING N N 40 52M C7 H10 SING N N 41 52M C2 H11 SING N N 42 52M C12 H12 SING N N 43 52M C13 H13 SING N N 44 52M O1 H14 SING N N 45 # 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 52M SMILES ACDLabs 12.01 "SC(=O)Nc1cc(C(O)=O)c(cc1)C3=C2C=CC(C=C2Oc4c3ccc(c4)O)=O" 52M InChI InChI 1.03 "InChI=1S/C21H13NO6S/c23-11-2-5-14-17(8-11)28-18-9-12(24)3-6-15(18)19(14)13-4-1-10(22-21(27)29)7-16(13)20(25)26/h1-9,23H,(H,25,26)(H2,22,27,29)" 52M InChIKey InChI 1.03 YMGUTVDFHHFZIJ-UHFFFAOYSA-N 52M SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cc(NC(S)=O)ccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24" 52M SMILES CACTVS 3.385 "OC(=O)c1cc(NC(S)=O)ccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24" 52M SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1NC(=O)S)C(=O)O)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O" 52M SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1NC(=O)S)C(=O)O)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)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 52M "SYSTEMATIC NAME" ACDLabs 12.01 "2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[(sulfanylcarbonyl)amino]benzoic acid" 52M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)-5-(sulfanylcarbonylamino)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 52M "Create component" 2015-07-16 RCSB 52M "Initial release" 2015-08-05 RCSB #