data_P99 # _chem_comp.id P99 _chem_comp.name "2-[2,6-difluoro-4-({2-[(phenylsulfonyl)amino]ethyl}sulfanyl)phenoxy]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 F2 N2 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]acetamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-03-15 _chem_comp.pdbx_modified_date 2020-06-17 _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 402.436 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P99 _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 3M3F _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 P99 N01 N01 N 0 1 N N N 0.744 19.654 -1.310 8.352 0.692 2.089 N01 P99 1 P99 C02 C02 C 0 1 N N N 0.846 21.048 -1.736 7.594 0.652 0.975 C02 P99 2 P99 O03 O03 O 0 1 N N N 0.996 21.291 -2.889 8.066 0.983 -0.092 O03 P99 3 P99 C04 C04 C 0 1 N N N 0.725 22.186 -0.705 6.160 0.196 1.056 C04 P99 4 P99 O05 O05 O 0 1 N N N 1.692 23.178 -0.950 5.572 0.241 -0.246 O05 P99 5 P99 C06 C06 C 0 1 Y N N 1.528 24.517 -0.548 4.270 -0.142 -0.349 C06 P99 6 P99 C07 C07 C 0 1 Y N N 1.479 25.608 -1.631 3.955 -1.472 -0.592 C07 P99 7 P99 F08 F08 F 0 1 N N N 1.641 25.265 -2.941 4.941 -2.386 -0.728 F08 P99 8 P99 C09 C09 C 0 1 Y N N 1.250 27.077 -1.237 2.632 -1.862 -0.697 C09 P99 9 P99 C10 C10 C 0 1 Y N N 1.089 27.437 0.256 1.618 -0.923 -0.558 C10 P99 10 P99 S11 S11 S 0 1 N N N 0.798 29.145 0.759 -0.067 -1.419 -0.689 S11 P99 11 P99 C12 C12 C 0 1 N N N 0.937 29.202 2.571 -0.970 0.134 -0.440 C12 P99 12 P99 C13 C13 C 0 1 N N N 2.337 29.710 2.968 -2.475 -0.132 -0.526 C13 P99 13 P99 N14 N14 N 0 1 N N N 3.367 29.019 2.182 -3.204 1.123 -0.324 N14 P99 14 P99 S15 S15 S 0 1 N N N 4.363 28.103 3.242 -4.808 1.222 -0.726 S15 P99 15 P99 O16 O16 O 0 1 N N N 5.618 27.396 2.442 -5.227 2.536 -0.383 O16 P99 16 P99 O17 O17 O 0 1 N N N 3.418 26.973 3.982 -4.927 0.685 -2.036 O17 P99 17 P99 C18 C18 C 0 1 Y N N 4.977 29.179 4.542 -5.682 0.126 0.342 C18 P99 18 P99 C19 C19 C 0 1 Y N N 4.609 28.874 5.990 -6.168 0.584 1.553 C19 P99 19 P99 C20 C20 C 0 1 Y N N 5.079 29.837 7.074 -6.854 -0.276 2.391 C20 P99 20 P99 C21 C21 C 0 1 Y N N 5.923 31.072 6.697 -7.053 -1.592 2.019 C21 P99 21 P99 C22 C22 C 0 1 Y N N 6.285 31.366 5.240 -6.567 -2.049 0.808 C22 P99 22 P99 C23 C23 C 0 1 Y N N 5.805 30.408 4.152 -5.886 -1.188 -0.033 C23 P99 23 P99 C24 C24 C 0 1 Y N N 1.151 26.368 1.348 1.934 0.408 -0.314 C24 P99 24 P99 C25 C25 C 0 1 Y N N 1.380 24.907 0.950 3.257 0.796 -0.205 C25 P99 25 P99 F26 F26 F 0 1 N N N 1.404 23.979 1.929 3.564 2.089 0.038 F26 P99 26 P99 HN01 HN01 H 0 0 N N N 0.801 18.919 -1.986 7.975 0.428 2.942 HN01 P99 27 P99 HN0A HN0A H 0 0 N N N 0.618 19.435 -0.343 9.277 0.982 2.036 HN0A P99 28 P99 H04 H04 H 0 1 N N N -0.277 22.634 -0.778 6.124 -0.825 1.436 H04 P99 29 P99 H04A H04A H 0 0 N N N 0.877 21.776 0.304 5.607 0.853 1.727 H04A P99 30 P99 H09 H09 H 0 1 N N N 1.202 27.846 -1.994 2.388 -2.897 -0.886 H09 P99 31 P99 H12 H12 H 0 1 N N N 0.173 29.883 2.975 -0.729 0.541 0.543 H12 P99 32 P99 H12A H12A H 0 0 N N N 0.784 28.193 2.981 -0.683 0.850 -1.210 H12A P99 33 P99 H13 H13 H 0 1 N N N 2.399 30.791 2.776 -2.716 -0.538 -1.508 H13 P99 34 P99 H13A H13A H 0 0 N N N 2.504 29.514 4.037 -2.762 -0.847 0.244 H13A P99 35 P99 HN14 HN14 H 0 0 N N N 2.931 28.409 1.520 -2.748 1.895 0.045 HN14 P99 36 P99 H19 H19 H 0 1 N N N 4.030 27.998 6.241 -6.012 1.612 1.844 H19 P99 37 P99 H20 H20 H 0 1 N N N 4.821 29.655 8.107 -7.234 0.081 3.337 H20 P99 38 P99 H21 H21 H 0 1 N N N 6.264 31.740 7.474 -7.589 -2.263 2.674 H21 P99 39 P99 H22 H22 H 0 1 N N N 6.871 32.237 4.985 -6.722 -3.077 0.517 H22 P99 40 P99 H23 H23 H 0 1 N N N 6.047 30.595 3.116 -5.510 -1.544 -0.980 H23 P99 41 P99 H24 H24 H 0 1 N N N 1.035 26.640 2.387 1.146 1.139 -0.207 H24 P99 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 P99 C02 N01 SING N N 1 P99 N01 HN01 SING N N 2 P99 N01 HN0A SING N N 3 P99 O03 C02 DOUB N N 4 P99 C02 C04 SING N N 5 P99 O05 C04 SING N N 6 P99 C04 H04 SING N N 7 P99 C04 H04A SING N N 8 P99 O05 C06 SING N N 9 P99 C07 C06 DOUB Y N 10 P99 C06 C25 SING Y N 11 P99 F08 C07 SING N N 12 P99 C07 C09 SING Y N 13 P99 C09 C10 DOUB Y N 14 P99 C09 H09 SING N N 15 P99 C10 S11 SING N N 16 P99 C10 C24 SING Y N 17 P99 S11 C12 SING N N 18 P99 C12 C13 SING N N 19 P99 C12 H12 SING N N 20 P99 C12 H12A SING N N 21 P99 N14 C13 SING N N 22 P99 C13 H13 SING N N 23 P99 C13 H13A SING N N 24 P99 N14 S15 SING N N 25 P99 N14 HN14 SING N N 26 P99 O16 S15 DOUB N N 27 P99 S15 O17 DOUB N N 28 P99 S15 C18 SING N N 29 P99 C23 C18 DOUB Y N 30 P99 C18 C19 SING Y N 31 P99 C19 C20 DOUB Y N 32 P99 C19 H19 SING N N 33 P99 C21 C20 SING Y N 34 P99 C20 H20 SING N N 35 P99 C22 C21 DOUB Y N 36 P99 C21 H21 SING N N 37 P99 C23 C22 SING Y N 38 P99 C22 H22 SING N N 39 P99 C23 H23 SING N N 40 P99 C25 C24 DOUB Y N 41 P99 C24 H24 SING N N 42 P99 C25 F26 SING N N 43 # # 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 P99 SMILES ACDLabs 12.01 "O=S(=O)(c1ccccc1)NCCSc2cc(F)c(OCC(=O)N)c(F)c2" P99 SMILES_CANONICAL CACTVS 3.370 "NC(=O)COc1c(F)cc(SCCN[S](=O)(=O)c2ccccc2)cc1F" P99 SMILES CACTVS 3.370 "NC(=O)COc1c(F)cc(SCCN[S](=O)(=O)c2ccccc2)cc1F" P99 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)S(=O)(=O)NCCSc2cc(c(c(c2)F)OCC(=O)N)F" P99 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)S(=O)(=O)NCCSc2cc(c(c(c2)F)OCC(=O)N)F" P99 InChI InChI 1.03 "InChI=1S/C16H16F2N2O4S2/c17-13-8-11(9-14(18)16(13)24-10-15(19)21)25-7-6-20-26(22,23)12-4-2-1-3-5-12/h1-5,8-9,20H,6-7,10H2,(H2,19,21)" P99 InChIKey InChI 1.03 GTACSIONMHMRPD-UHFFFAOYSA-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 P99 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[2,6-difluoro-4-({2-[(phenylsulfonyl)amino]ethyl}sulfanyl)phenoxy]acetamide" P99 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[2,6-difluoro-4-[2-(phenylsulfonylamino)ethylsulfanyl]phenoxy]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P99 "Create component" 2010-03-15 RCSB P99 "Modify aromatic_flag" 2011-06-04 RCSB P99 "Modify descriptor" 2011-06-04 RCSB P99 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id P99 _pdbx_chem_comp_synonyms.name "2-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]acetamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##