data_Q0G # _chem_comp.id Q0G _chem_comp.name "5-[(2-phenylethyl)sulfanyl]-2-{[(4-phenylpiperazin-1-yl)sulfonyl]amino}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H27 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 497.630 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q0G _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 6U64 _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 Q0G C25 C1 C 0 1 N N N -8.403 -13.493 -8.040 3.804 0.946 -0.118 C25 Q0G 1 Q0G C24 C2 C 0 1 N N N -8.242 -13.721 -6.559 4.653 -0.329 -0.084 C24 Q0G 2 Q0G C23 C3 C 0 1 Y N N -9.317 -15.901 -4.682 4.039 -3.809 -1.082 C23 Q0G 3 Q0G N3 N1 N 0 1 N N N -9.549 -13.836 -5.913 3.839 -1.468 -0.530 N3 Q0G 4 Q0G C22 C4 C 0 1 Y N N -9.345 -16.589 -3.480 4.814 -4.944 -1.218 C22 Q0G 5 Q0G O4 O1 O 0 1 N N N -9.759 -10.579 -10.119 1.285 1.038 2.739 O4 Q0G 6 Q0G C20 C5 C 0 1 Y N N -9.991 -14.602 -2.336 6.751 -3.711 -0.530 C20 Q0G 7 Q0G C18 C6 C 0 1 Y N N -9.620 -14.541 -4.716 4.621 -2.618 -0.669 C18 Q0G 8 Q0G C19 C7 C 0 1 Y N N -9.960 -13.897 -3.529 5.981 -2.572 -0.393 C19 Q0G 9 Q0G O3 O2 O 0 1 N N N -7.415 -10.874 -9.411 3.286 2.457 2.260 O3 Q0G 10 Q0G C17 C8 C 0 1 N N N -10.378 -12.649 -6.143 2.711 -1.706 0.381 C17 Q0G 11 Q0G C15 C9 C 0 1 Y N N -8.801 -9.485 -6.681 -0.036 2.513 0.496 C15 Q0G 12 Q0G C16 C10 C 0 1 N N N -10.546 -12.402 -7.635 1.782 -0.487 0.365 C16 Q0G 13 Q0G N2 N2 N 0 1 N N N -9.217 -12.284 -8.264 2.579 0.712 0.663 N2 Q0G 14 Q0G C21 C11 C 0 1 Y N N -9.672 -15.938 -2.309 6.167 -4.896 -0.938 C21 Q0G 15 Q0G C14 C12 C 0 1 Y N N -7.496 -9.735 -6.289 -0.788 1.463 1.009 C14 Q0G 16 Q0G C1 C13 C 0 1 N N N -11.123 -8.638 -6.136 0.331 4.285 -1.220 C1 Q0G 17 Q0G C13 C14 C 0 1 Y N N -7.103 -9.459 -5.003 -1.949 1.069 0.376 C13 Q0G 18 Q0G C4 C15 C 0 1 Y N N -8.013 -8.974 -4.087 -2.376 1.717 -0.779 C4 Q0G 19 Q0G C5 C16 C 0 1 N N N -7.345 -10.876 -2.244 -4.434 -0.163 -0.531 C5 Q0G 20 Q0G O1 O3 O 0 1 N N N -11.996 -8.530 -5.303 1.354 4.635 -0.666 O1 Q0G 21 Q0G N1 N3 N 0 1 N N N -9.240 -9.908 -7.947 1.137 2.905 1.132 N1 Q0G 22 Q0G C6 C17 C 0 1 N N N -5.849 -11.058 -2.085 -5.737 -0.728 -1.100 C6 Q0G 23 Q0G O2 O4 O 0 1 N N N -11.326 -8.515 -7.395 -0.080 4.915 -2.338 O2 Q0G 24 Q0G C3 C18 C 0 1 Y N N -9.297 -8.640 -4.478 -1.638 2.765 -1.302 C3 Q0G 25 Q0G C2 C19 C 0 1 Y N N -9.706 -8.887 -5.782 -0.461 3.171 -0.669 C2 Q0G 26 Q0G C7 C20 C 0 1 Y N N -5.436 -12.503 -2.015 -6.214 -1.863 -0.230 C7 Q0G 27 Q0G C12 C21 C 0 1 Y N N -5.729 -13.372 -3.051 -5.802 -3.156 -0.494 C12 Q0G 28 Q0G C11 C22 C 0 1 Y N N -5.316 -14.690 -3.003 -6.240 -4.197 0.303 C11 Q0G 29 Q0G C10 C23 C 0 1 Y N N -4.651 -15.168 -1.897 -7.089 -3.945 1.365 C10 Q0G 30 Q0G C9 C24 C 0 1 Y N N -4.378 -14.323 -0.850 -7.500 -2.652 1.629 C9 Q0G 31 Q0G C8 C25 C 0 1 Y N N -4.736 -12.990 -0.923 -7.059 -1.610 0.834 C8 Q0G 32 Q0G S2 S1 S 0 1 N N N -8.805 -10.886 -9.105 2.111 1.773 1.846 S2 Q0G 33 Q0G S1 S2 S 0 1 N N N -7.594 -9.099 -2.385 -3.860 1.203 -1.577 S1 Q0G 34 Q0G H26 H1 H 0 1 N N N -8.904 -14.362 -8.493 4.365 1.771 0.319 H26 Q0G 35 Q0G H27 H2 H 0 1 N N N -7.413 -13.359 -8.500 3.543 1.185 -1.149 H27 Q0G 36 Q0G H24 H3 H 0 1 N N N -7.674 -14.649 -6.395 5.510 -0.213 -0.747 H24 Q0G 37 Q0G H25 H4 H 0 1 N N N -7.695 -12.874 -6.120 5.001 -0.507 0.934 H25 Q0G 38 Q0G H23 H5 H 0 1 N N N -9.060 -16.419 -5.594 2.982 -3.847 -1.302 H23 Q0G 39 Q0G H22 H6 H 0 1 N N N -9.109 -17.643 -3.460 4.363 -5.870 -1.544 H22 Q0G 40 Q0G H20 H7 H 0 1 N N N -10.268 -14.098 -1.422 7.808 -3.677 -0.312 H20 Q0G 41 Q0G H19 H8 H 0 1 N N N -10.200 -12.844 -3.538 6.437 -1.648 -0.070 H19 Q0G 42 Q0G H18 H9 H 0 1 N N N -9.895 -11.774 -5.683 2.160 -2.587 0.054 H18 Q0G 43 Q0G H17 H10 H 0 1 N N N -11.367 -12.804 -5.687 3.086 -1.865 1.391 H17 Q0G 44 Q0G H16 H11 H 0 1 N N N -11.110 -11.471 -7.792 1.324 -0.387 -0.619 H16 Q0G 45 Q0G H15 H12 H 0 1 N N N -11.093 -13.243 -8.087 1.005 -0.610 1.120 H15 Q0G 46 Q0G H21 H13 H 0 1 N N N -9.677 -16.477 -1.373 6.771 -5.785 -1.044 H21 Q0G 47 Q0G H13 H14 H 0 1 N N N -6.789 -10.146 -6.994 -0.463 0.955 1.905 H13 Q0G 48 Q0G H12 H15 H 0 1 N N N -6.077 -9.622 -4.707 -2.529 0.252 0.779 H12 Q0G 49 Q0G H3 H16 H 0 1 N N N -7.877 -11.271 -1.366 -4.608 0.203 0.481 H3 Q0G 50 Q0G H4 H17 H 0 1 N N N -7.701 -11.388 -3.150 -3.677 -0.947 -0.509 H4 Q0G 51 Q0G H14 H18 H 0 1 N N N -9.307 -9.038 -8.436 1.385 3.843 1.156 H14 Q0G 52 Q0G H5 H19 H 0 1 N N N -5.346 -10.591 -2.945 -6.494 0.055 -1.122 H5 Q0G 53 Q0G H6 H20 H 0 1 N N N -5.532 -10.558 -1.158 -5.563 -1.094 -2.112 H6 Q0G 54 Q0G H1 H21 H 0 1 N N N -12.245 -8.332 -7.552 0.472 5.639 -2.662 H1 Q0G 55 Q0G H2 H22 H 0 1 N N N -9.979 -8.189 -3.772 -1.971 3.267 -2.199 H2 Q0G 56 Q0G H11 H23 H 0 1 N N N -6.286 -13.017 -3.906 -5.139 -3.353 -1.323 H11 Q0G 57 Q0G H10 H24 H 0 1 N N N -5.516 -15.347 -3.836 -5.918 -5.207 0.097 H10 Q0G 58 Q0G H9 H25 H 0 1 N N N -4.345 -16.203 -1.853 -7.431 -4.759 1.987 H9 Q0G 59 Q0G H8 H26 H 0 1 N N N -3.883 -14.701 0.032 -8.163 -2.455 2.458 H8 Q0G 60 Q0G H7 H27 H 0 1 N N N -4.467 -12.320 -0.120 -7.377 -0.600 1.043 H7 Q0G 61 # # 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 Q0G O4 S2 DOUB N N 1 Q0G O3 S2 DOUB N N 2 Q0G S2 N2 SING N N 3 Q0G S2 N1 SING N N 4 Q0G N2 C25 SING N N 5 Q0G N2 C16 SING N N 6 Q0G C25 C24 SING N N 7 Q0G N1 C15 SING N N 8 Q0G C16 C17 SING N N 9 Q0G O2 C1 SING N N 10 Q0G C15 C14 DOUB Y N 11 Q0G C15 C2 SING Y N 12 Q0G C24 N3 SING N N 13 Q0G C14 C13 SING Y N 14 Q0G C17 N3 SING N N 15 Q0G C1 C2 SING N N 16 Q0G C1 O1 DOUB N N 17 Q0G N3 C18 SING N N 18 Q0G C2 C3 DOUB Y N 19 Q0G C13 C4 DOUB Y N 20 Q0G C18 C23 DOUB Y N 21 Q0G C18 C19 SING Y N 22 Q0G C23 C22 SING Y N 23 Q0G C3 C4 SING Y N 24 Q0G C4 S1 SING N N 25 Q0G C19 C20 DOUB Y N 26 Q0G C22 C21 DOUB Y N 27 Q0G C12 C11 DOUB Y N 28 Q0G C12 C7 SING Y N 29 Q0G C11 C10 SING Y N 30 Q0G S1 C5 SING N N 31 Q0G C20 C21 SING Y N 32 Q0G C5 C6 SING N N 33 Q0G C6 C7 SING N N 34 Q0G C7 C8 DOUB Y N 35 Q0G C10 C9 DOUB Y N 36 Q0G C8 C9 SING Y N 37 Q0G C25 H26 SING N N 38 Q0G C25 H27 SING N N 39 Q0G C24 H24 SING N N 40 Q0G C24 H25 SING N N 41 Q0G C23 H23 SING N N 42 Q0G C22 H22 SING N N 43 Q0G C20 H20 SING N N 44 Q0G C19 H19 SING N N 45 Q0G C17 H18 SING N N 46 Q0G C17 H17 SING N N 47 Q0G C16 H16 SING N N 48 Q0G C16 H15 SING N N 49 Q0G C21 H21 SING N N 50 Q0G C14 H13 SING N N 51 Q0G C13 H12 SING N N 52 Q0G C5 H3 SING N N 53 Q0G C5 H4 SING N N 54 Q0G N1 H14 SING N N 55 Q0G C6 H5 SING N N 56 Q0G C6 H6 SING N N 57 Q0G O2 H1 SING N N 58 Q0G C3 H2 SING N N 59 Q0G C12 H11 SING N N 60 Q0G C11 H10 SING N N 61 Q0G C10 H9 SING N N 62 Q0G C9 H8 SING N N 63 Q0G C8 H7 SING N N 64 # # 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 Q0G SMILES ACDLabs 12.01 "C2CN(c1ccccc1)CCN2S(=O)(=O)Nc4ccc(SCCc3ccccc3)cc4C(=O)O" Q0G InChI InChI 1.03 "InChI=1S/C25H27N3O4S2/c29-25(30)23-19-22(33-18-13-20-7-3-1-4-8-20)11-12-24(23)26-34(31,32)28-16-14-27(15-17-28)21-9-5-2-6-10-21/h1-12,19,26H,13-18H2,(H,29,30)" Q0G InChIKey InChI 1.03 DTSFWGSGVLNQNG-UHFFFAOYSA-N Q0G SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)N3CCN(CC3)c4ccccc4" Q0G SMILES CACTVS 3.385 "OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)N3CCN(CC3)c4ccccc4" Q0G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCSc2ccc(c(c2)C(=O)O)NS(=O)(=O)N3CCN(CC3)c4ccccc4" Q0G SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCSc2ccc(c(c2)C(=O)O)NS(=O)(=O)N3CCN(CC3)c4ccccc4" # # 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 Q0G "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(2-phenylethyl)sulfanyl]-2-{[(4-phenylpiperazin-1-yl)sulfonyl]amino}benzoic acid" Q0G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperazin-1-yl)sulfonylamino]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 Q0G "Create component" 2019-08-30 RCSB Q0G "Initial release" 2020-03-04 RCSB ##