data_KJD # _chem_comp.id KJD _chem_comp.name "4-[6-amino-5-(3,5-difluoro-4-hydroxyphenyl)pyridin-3-yl]benzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H13 F2 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-14 _chem_comp.pdbx_modified_date 2019-01-11 _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 377.365 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KJD _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 6NCG _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 KJD C4 C1 C 0 1 Y N N 17.928 3.299 -1.743 -0.459 -1.337 -0.168 C4 KJD 1 KJD C14 C2 C 0 1 Y N N 21.549 3.920 -2.608 -4.212 -1.132 -0.065 C14 KJD 2 KJD C5 C3 C 0 1 Y N N 16.691 3.792 -2.138 0.647 -0.490 -0.062 C5 KJD 3 KJD C6 C4 C 0 1 Y N N 14.204 3.620 -2.227 3.126 -0.192 -0.074 C6 KJD 4 KJD C11 C5 C 0 1 Y N N 12.615 5.400 -2.399 5.287 0.245 0.881 C11 KJD 5 KJD C7 C6 C 0 1 Y N N 19.180 3.997 -2.117 -1.835 -0.794 -0.057 C7 KJD 6 KJD C8 C7 C 0 1 Y N N 13.283 2.771 -2.828 3.221 0.979 -0.825 C8 KJD 7 KJD C9 C8 C 0 1 Y N N 12.059 3.253 -3.221 4.345 1.775 -0.721 C9 KJD 8 KJD C10 C9 C 0 1 Y N N 11.696 4.568 -3.013 5.380 1.411 0.131 C10 KJD 9 KJD C12 C10 C 0 1 Y N N 13.850 4.944 -2.006 4.166 -0.555 0.781 C12 KJD 10 KJD C13 C11 C 0 1 Y N N 20.374 3.291 -2.243 -2.934 -1.643 -0.169 C13 KJD 11 KJD N1 N1 N 0 1 Y N N 16.847 1.401 -0.712 0.963 -3.191 -0.491 N1 KJD 12 KJD N2 N2 N 0 1 N N N 14.584 1.171 -0.728 3.299 -2.995 -0.516 N2 KJD 13 KJD C3 C12 C 0 1 Y N N 17.938 2.096 -1.053 -0.254 -2.697 -0.385 C3 KJD 14 KJD N3 N3 N 0 1 N N N 22.691 7.500 -3.965 -6.523 1.286 -1.248 N3 KJD 15 KJD C1 C13 C 0 1 Y N N 15.530 3.105 -1.799 1.918 -1.046 -0.179 C1 KJD 16 KJD C2 C14 C 0 1 Y N N 15.648 1.882 -1.091 2.039 -2.426 -0.397 C2 KJD 17 KJD C15 C15 C 0 1 Y N N 21.550 5.282 -2.845 -4.403 0.222 0.146 C15 KJD 18 KJD C16 C16 C 0 1 Y N N 20.378 6.008 -2.735 -3.316 1.070 0.253 C16 KJD 19 KJD C17 C17 C 0 1 Y N N 19.206 5.367 -2.373 -2.033 0.570 0.150 C17 KJD 20 KJD F1 F1 F 0 1 N N N 11.171 2.407 -3.820 4.438 2.910 -1.448 F1 KJD 21 KJD O1 O1 O 0 1 N N N 10.487 5.018 -3.396 6.485 2.196 0.231 O1 KJD 22 KJD F2 F2 F 0 1 N N N 12.286 6.708 -2.177 6.295 -0.107 1.709 F2 KJD 23 KJD S1 S1 S 0 1 N N N 23.052 6.082 -3.317 -6.037 0.868 0.278 S1 KJD 24 KJD O2 O2 O 0 1 N N N 23.641 5.288 -4.352 -5.931 2.080 1.012 O2 KJD 25 KJD O3 O3 O 0 1 N N N 23.805 6.338 -2.128 -6.865 -0.215 0.681 O3 KJD 26 KJD H1 H1 H 0 1 N N N 22.461 3.351 -2.708 -5.064 -1.789 -0.152 H1 KJD 27 KJD H2 H2 H 0 1 N N N 16.631 4.708 -2.708 0.519 0.570 0.106 H2 KJD 28 KJD H3 H3 H 0 1 N N N 13.530 1.732 -2.986 2.417 1.262 -1.488 H3 KJD 29 KJD H4 H4 H 0 1 N N N 14.546 5.616 -1.525 4.093 -1.459 1.367 H4 KJD 30 KJD H5 H5 H 0 1 N N N 20.382 2.228 -2.051 -2.786 -2.700 -0.338 H5 KJD 31 KJD H6 H6 H 0 1 N N N 14.880 0.367 -0.213 4.090 -2.439 -0.449 H6 KJD 32 KJD H7 H7 H 0 1 N N N 13.988 1.733 -0.155 3.388 -3.949 -0.667 H7 KJD 33 KJD H8 H8 H 0 1 N N N 18.898 1.690 -0.770 -1.105 -3.357 -0.468 H8 KJD 34 KJD H9 H9 H 0 1 N N N 22.275 8.088 -3.271 -7.463 1.245 -1.486 H9 KJD 35 KJD H10 H10 H 0 1 N N N 23.525 7.931 -4.310 -5.869 1.572 -1.905 H10 KJD 36 KJD H11 H11 H 0 1 N N N 20.377 7.070 -2.931 -3.470 2.127 0.418 H11 KJD 37 KJD H12 H12 H 0 1 N N N 18.294 5.939 -2.287 -1.185 1.234 0.234 H12 KJD 38 KJD H13 H13 H 0 1 N N N 10.408 5.939 -3.177 6.424 2.876 0.917 H13 KJD 39 # 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 KJD O2 S1 DOUB N N 1 KJD N3 S1 SING N N 2 KJD F1 C9 SING N N 3 KJD O1 C10 SING N N 4 KJD S1 C15 SING N N 5 KJD S1 O3 DOUB N N 6 KJD C9 C10 DOUB Y N 7 KJD C9 C8 SING Y N 8 KJD C10 C11 SING Y N 9 KJD C15 C16 DOUB Y N 10 KJD C15 C14 SING Y N 11 KJD C8 C6 DOUB Y N 12 KJD C16 C17 SING Y N 13 KJD C14 C13 DOUB Y N 14 KJD C11 F2 SING N N 15 KJD C11 C12 DOUB Y N 16 KJD C17 C7 DOUB Y N 17 KJD C13 C7 SING Y N 18 KJD C6 C12 SING Y N 19 KJD C6 C1 SING N N 20 KJD C5 C1 DOUB Y N 21 KJD C5 C4 SING Y N 22 KJD C7 C4 SING N N 23 KJD C1 C2 SING Y N 24 KJD C4 C3 DOUB Y N 25 KJD C2 N2 SING N N 26 KJD C2 N1 DOUB Y N 27 KJD C3 N1 SING Y N 28 KJD C14 H1 SING N N 29 KJD C5 H2 SING N N 30 KJD C8 H3 SING N N 31 KJD C12 H4 SING N N 32 KJD C13 H5 SING N N 33 KJD N2 H6 SING N N 34 KJD N2 H7 SING N N 35 KJD C3 H8 SING N N 36 KJD N3 H9 SING N N 37 KJD N3 H10 SING N N 38 KJD C16 H11 SING N N 39 KJD C17 H12 SING N N 40 KJD O1 H13 SING N N 41 # 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 KJD SMILES ACDLabs 12.01 "c1(cnc(N)c(c1)c2cc(F)c(c(c2)F)O)c3ccc(cc3)S(N)(=O)=O" KJD InChI InChI 1.03 "InChI=1S/C17H13F2N3O3S/c18-14-6-10(7-15(19)16(14)23)13-5-11(8-22-17(13)20)9-1-3-12(4-2-9)26(21,24)25/h1-8,23H,(H2,20,22)(H2,21,24,25)" KJD InChIKey InChI 1.03 MTBXQYCZMOAADV-UHFFFAOYSA-N KJD SMILES_CANONICAL CACTVS 3.385 "Nc1ncc(cc1c2cc(F)c(O)c(F)c2)c3ccc(cc3)[S](N)(=O)=O" KJD SMILES CACTVS 3.385 "Nc1ncc(cc1c2cc(F)c(O)c(F)c2)c3ccc(cc3)[S](N)(=O)=O" KJD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc(c(nc2)N)c3cc(c(c(c3)F)O)F)S(=O)(=O)N" KJD SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc(c(nc2)N)c3cc(c(c(c3)F)O)F)S(=O)(=O)N" # 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 KJD "SYSTEMATIC NAME" ACDLabs 12.01 "4-[6-amino-5-(3,5-difluoro-4-hydroxyphenyl)pyridin-3-yl]benzene-1-sulfonamide" KJD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[6-azanyl-5-[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]pyridin-3-yl]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KJD "Create component" 2018-12-14 RCSB KJD "Initial release" 2019-01-16 RCSB #