data_Q0A # _chem_comp.id Q0A _chem_comp.name "2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H28 F N3 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-30 _chem_comp.pdbx_modified_date 2020-02-28 _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 529.647 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q0A _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 6U65 _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 Q0A C1 C1 C 0 1 Y N N 16.939 -18.074 1.189 -1.043 -2.902 1.080 C1 Q0A 1 Q0A C2 C2 C 0 1 Y N N 17.734 -17.043 1.728 -0.820 -2.545 -0.259 C2 Q0A 2 Q0A C3 C3 C 0 1 N N N 20.077 -14.284 -0.579 3.095 -1.109 -0.692 C3 Q0A 3 Q0A O1 O1 O 0 1 N N N 15.102 -16.609 0.683 -0.405 -4.253 3.015 O1 Q0A 4 Q0A C4 C4 C 0 1 N N N 20.671 -15.257 -1.577 3.947 0.073 -1.168 C4 Q0A 5 Q0A C5 C5 C 0 1 N N N 20.439 -16.043 -3.882 4.104 2.489 -1.149 C5 Q0A 6 Q0A C6 C6 C 0 1 Y N N 21.453 -15.175 -4.604 5.278 2.488 -0.204 C6 Q0A 7 Q0A C7 C7 C 0 1 Y N N 21.239 -13.810 -4.758 6.445 1.834 -0.553 C7 Q0A 8 Q0A C8 C8 C 0 1 Y N N 22.167 -13.004 -5.397 7.522 1.833 0.312 C8 Q0A 9 Q0A C9 C9 C 0 1 Y N N 23.310 -13.587 -5.874 7.433 2.488 1.529 C9 Q0A 10 Q0A C10 C10 C 0 1 Y N N 23.566 -14.929 -5.754 6.264 3.143 1.877 C10 Q0A 11 Q0A C11 C11 C 0 1 Y N N 22.629 -15.719 -5.108 5.189 3.147 1.008 C11 Q0A 12 Q0A S1 S1 S 0 1 N N N 19.117 -21.385 1.746 -4.194 -0.592 2.073 S1 Q0A 13 Q0A C12 C12 C 0 1 N N N 18.562 -15.975 -2.323 1.978 1.421 -1.600 C12 Q0A 14 Q0A C13 C13 C 0 1 N N N 17.830 -15.054 -1.355 1.045 0.295 -1.142 C13 Q0A 15 Q0A C14 C14 C 0 1 Y N N 19.005 -17.346 2.235 -1.633 -1.596 -0.864 C14 Q0A 16 Q0A C15 C15 C 0 1 Y N N 19.476 -18.649 2.215 -2.657 -1.005 -0.152 C15 Q0A 17 Q0A O2 O2 O 0 1 N N N 19.236 -14.270 2.190 2.130 -3.084 -2.530 O2 Q0A 18 Q0A N1 N1 N 0 1 N N N 18.706 -14.707 -0.211 1.754 -0.986 -1.285 N1 Q0A 19 Q0A C16 C16 C 0 1 Y N N 18.682 -19.671 1.701 -2.883 -1.354 1.176 C16 Q0A 20 Q0A N2 N2 N 0 1 N N N 19.803 -15.352 -2.747 3.248 1.329 -0.867 N2 Q0A 21 Q0A C17 C17 C 0 1 N N N 20.836 -21.394 1.179 -4.921 0.537 0.854 C17 Q0A 22 Q0A C18 C18 C 0 1 N N N 20.994 -21.090 -0.310 -6.093 1.288 1.489 C18 Q0A 23 Q0A C19 C19 C 0 1 Y N N 22.369 -20.608 -0.718 -6.698 2.225 0.476 C19 Q0A 24 Q0A C20 C20 C 0 1 Y N N 22.555 -19.323 -1.211 -6.224 3.519 0.362 C20 Q0A 25 Q0A C21 C21 C 0 1 Y N N 23.824 -18.859 -1.520 -6.775 4.377 -0.571 C21 Q0A 26 Q0A C22 C22 C 0 1 Y N N 24.926 -19.677 -1.352 -7.799 3.942 -1.391 C22 Q0A 27 Q0A O3 O3 O 0 1 N N N 17.176 -13.392 1.153 0.101 -1.694 -2.974 O3 Q0A 28 Q0A S S2 S 0 1 N N N 18.151 -14.425 1.277 1.061 -2.256 -2.091 S Q0A 29 Q0A F F1 F 0 1 N N N 24.244 -12.794 -6.467 8.484 2.484 2.378 F Q0A 30 Q0A N N3 N 0 1 N N N 17.245 -15.707 1.741 0.212 -3.139 -0.977 N Q0A 31 Q0A C25 C23 C 0 1 Y N N 17.433 -19.379 1.182 -2.082 -2.299 1.793 C25 Q0A 32 Q0A C C24 C 0 1 N N N 15.571 -17.827 0.618 -0.189 -3.913 1.729 C Q0A 33 Q0A O O4 O 0 1 N N N 14.948 -18.740 0.104 0.711 -4.439 1.104 O Q0A 34 Q0A C24 C25 C 0 1 Y N N 23.484 -21.424 -0.568 -7.722 1.790 -0.344 C24 Q0A 35 Q0A C23 C26 C 0 1 Y N N 24.753 -20.961 -0.883 -8.272 2.648 -1.278 C23 Q0A 36 Q0A H1 H1 H 0 1 N N N 20.705 -14.260 0.324 3.553 -2.044 -1.015 H1 Q0A 37 Q0A H2 H2 H 0 1 N N N 20.040 -13.280 -1.027 3.017 -1.094 0.395 H2 Q0A 38 Q0A H3 H3 H 0 1 N N N 14.242 -16.578 0.280 0.181 -4.921 3.397 H3 Q0A 39 Q0A H4 H4 H 0 1 N N N 20.765 -16.248 -1.110 4.907 0.059 -0.653 H4 Q0A 40 Q0A H5 H5 H 0 1 N N N 21.665 -14.902 -1.887 4.109 -0.005 -2.243 H5 Q0A 41 Q0A H6 H6 H 0 1 N N N 19.657 -16.339 -4.597 3.530 3.406 -1.015 H6 Q0A 42 Q0A H7 H7 H 0 1 N N N 20.950 -16.941 -3.505 4.464 2.433 -2.176 H7 Q0A 43 Q0A H8 H8 H 0 1 N N N 20.332 -13.369 -4.372 6.514 1.322 -1.502 H8 Q0A 44 Q0A H9 H9 H 0 1 N N N 21.993 -11.945 -5.516 8.433 1.321 0.040 H9 Q0A 45 Q0A H10 H10 H 0 1 N N N 24.473 -15.358 -6.152 6.193 3.655 2.826 H10 Q0A 46 Q0A H11 H11 H 0 1 N N N 22.815 -16.777 -4.994 4.278 3.658 1.279 H11 Q0A 47 Q0A H12 H12 H 0 1 N N N 17.927 -16.161 -3.202 2.168 1.325 -2.669 H12 Q0A 48 Q0A H13 H13 H 0 1 N N N 18.784 -16.929 -1.823 1.510 2.385 -1.399 H13 Q0A 49 Q0A H14 H14 H 0 1 N N N 17.539 -14.133 -1.881 0.771 0.447 -0.098 H14 Q0A 50 Q0A H15 H15 H 0 1 N N N 16.930 -15.563 -0.981 0.148 0.288 -1.762 H15 Q0A 51 Q0A H16 H16 H 0 1 N N N 19.621 -16.559 2.644 -1.464 -1.319 -1.894 H16 Q0A 52 Q0A H17 H17 H 0 1 N N N 20.461 -18.872 2.599 -3.286 -0.267 -0.628 H17 Q0A 53 Q0A H19 H19 H 0 1 N N N 21.262 -22.389 1.377 -4.167 1.252 0.525 H19 Q0A 54 Q0A H20 H20 H 0 1 N N N 21.394 -20.636 1.749 -5.278 -0.035 -0.003 H20 Q0A 55 Q0A H21 H21 H 0 1 N N N 20.265 -20.312 -0.579 -6.847 0.573 1.818 H21 Q0A 56 Q0A H22 H22 H 0 1 N N N 20.773 -22.009 -0.872 -5.737 1.860 2.346 H22 Q0A 57 Q0A H23 H23 H 0 1 N N N 21.701 -18.678 -1.355 -5.424 3.859 1.003 H23 Q0A 58 Q0A H24 H24 H 0 1 N N N 23.953 -17.854 -1.894 -6.405 5.388 -0.659 H24 Q0A 59 Q0A H25 H25 H 0 1 N N N 25.915 -19.312 -1.587 -8.230 4.613 -2.119 H25 Q0A 60 Q0A H26 H26 H 0 1 N N N 16.969 -15.523 2.684 0.435 -4.071 -0.826 H26 Q0A 61 Q0A H27 H27 H 0 1 N N N 16.831 -20.173 0.765 -2.260 -2.569 2.824 H27 Q0A 62 Q0A H28 H28 H 0 1 N N N 23.361 -22.432 -0.201 -8.089 0.778 -0.259 H28 Q0A 63 Q0A H29 H29 H 0 1 N N N 25.608 -21.609 -0.760 -9.072 2.308 -1.918 H29 Q0A 64 # # 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 Q0A F C9 SING N N 1 Q0A C9 C10 DOUB Y N 2 Q0A C9 C8 SING Y N 3 Q0A C10 C11 SING Y N 4 Q0A C8 C7 DOUB Y N 5 Q0A C11 C6 DOUB Y N 6 Q0A C7 C6 SING Y N 7 Q0A C6 C5 SING N N 8 Q0A C5 N2 SING N N 9 Q0A N2 C12 SING N N 10 Q0A N2 C4 SING N N 11 Q0A C12 C13 SING N N 12 Q0A C4 C3 SING N N 13 Q0A C21 C22 DOUB Y N 14 Q0A C21 C20 SING Y N 15 Q0A C13 N1 SING N N 16 Q0A C22 C23 SING Y N 17 Q0A C20 C19 DOUB Y N 18 Q0A C23 C24 DOUB Y N 19 Q0A C19 C24 SING Y N 20 Q0A C19 C18 SING N N 21 Q0A C3 N1 SING N N 22 Q0A C18 C17 SING N N 23 Q0A N1 S SING N N 24 Q0A O C DOUB N N 25 Q0A C O1 SING N N 26 Q0A C C1 SING N N 27 Q0A O3 S DOUB N N 28 Q0A C17 S1 SING N N 29 Q0A C25 C1 DOUB Y N 30 Q0A C25 C16 SING Y N 31 Q0A C1 C2 SING Y N 32 Q0A S N SING N N 33 Q0A S O2 DOUB N N 34 Q0A C16 S1 SING N N 35 Q0A C16 C15 DOUB Y N 36 Q0A C2 N SING N N 37 Q0A C2 C14 DOUB Y N 38 Q0A C15 C14 SING Y N 39 Q0A C3 H1 SING N N 40 Q0A C3 H2 SING N N 41 Q0A O1 H3 SING N N 42 Q0A C4 H4 SING N N 43 Q0A C4 H5 SING N N 44 Q0A C5 H6 SING N N 45 Q0A C5 H7 SING N N 46 Q0A C7 H8 SING N N 47 Q0A C8 H9 SING N N 48 Q0A C10 H10 SING N N 49 Q0A C11 H11 SING N N 50 Q0A C12 H12 SING N N 51 Q0A C12 H13 SING N N 52 Q0A C13 H14 SING N N 53 Q0A C13 H15 SING N N 54 Q0A C14 H16 SING N N 55 Q0A C15 H17 SING N N 56 Q0A C17 H19 SING N N 57 Q0A C17 H20 SING N N 58 Q0A C18 H21 SING N N 59 Q0A C18 H22 SING N N 60 Q0A C20 H23 SING N N 61 Q0A C21 H24 SING N N 62 Q0A C22 H25 SING N N 63 Q0A N H26 SING N N 64 Q0A C25 H27 SING N N 65 Q0A C24 H28 SING N N 66 Q0A C23 H29 SING N N 67 # # 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 Q0A SMILES ACDLabs 12.01 "c4(c(NS(=O)(N2CCN(Cc1ccc(cc1)F)CC2)=O)ccc(SCCc3ccccc3)c4)C(O)=O" Q0A InChI InChI 1.03 "InChI=1S/C26H28FN3O4S2/c27-22-8-6-21(7-9-22)19-29-13-15-30(16-14-29)36(33,34)28-25-11-10-23(18-24(25)26(31)32)35-17-12-20-4-2-1-3-5-20/h1-11,18,28H,12-17,19H2,(H,31,32)" Q0A InChIKey InChI 1.03 WLQPDKMUGJLFLQ-UHFFFAOYSA-N Q0A SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)N3CCN(CC3)Cc4ccc(F)cc4" Q0A SMILES CACTVS 3.385 "OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)N3CCN(CC3)Cc4ccc(F)cc4" Q0A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCSc2ccc(c(c2)C(=O)O)NS(=O)(=O)N3CCN(CC3)Cc4ccc(cc4)F" Q0A SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCSc2ccc(c(c2)C(=O)O)NS(=O)(=O)N3CCN(CC3)Cc4ccc(cc4)F" # # 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 Q0A "SYSTEMATIC NAME" ACDLabs 12.01 "2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid" Q0A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)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 Q0A "Create component" 2019-08-30 RCSB Q0A "Initial release" 2020-03-04 RCSB ##