data_A2X # _chem_comp.id A2X _chem_comp.name "2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-phenylsulfanylphenyl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 N3 O S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-15 _chem_comp.pdbx_modified_date 2018-10-12 _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 381.514 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A2X _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 5YQM _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 A2X C01 C1 C 0 1 Y N N -13.854 -12.470 -20.514 7.656 2.076 -0.488 C01 A2X 1 A2X C02 C2 C 0 1 Y N N -13.248 -12.960 -21.656 6.672 2.822 -1.110 C02 A2X 2 A2X C03 C3 C 0 1 Y N N -13.769 -12.651 -22.900 5.381 2.333 -1.200 C03 A2X 3 A2X C04 C4 C 0 1 Y N N -14.884 -11.843 -22.999 5.071 1.097 -0.668 C04 A2X 4 A2X C05 C5 C 0 1 Y N N -15.496 -11.358 -21.861 6.057 0.345 -0.041 C05 A2X 5 A2X C06 C6 C 0 1 Y N N -14.980 -11.670 -20.608 7.354 0.837 0.042 C06 A2X 6 A2X S07 S1 S 0 1 N N N -16.971 -10.306 -21.998 5.666 -1.232 0.641 S07 A2X 7 A2X C08 C7 C 0 1 Y N N -16.848 -9.173 -20.597 3.921 -1.338 0.418 C08 A2X 8 A2X C09 C8 C 0 1 Y N N -16.225 -7.954 -20.772 3.401 -1.985 -0.696 C09 A2X 9 A2X C10 C9 C 0 1 Y N N -16.112 -7.082 -19.708 2.034 -2.068 -0.871 C10 A2X 10 A2X C11 C10 C 0 1 Y N N -16.616 -7.438 -18.467 1.179 -1.505 0.068 C11 A2X 11 A2X C12 C11 C 0 1 Y N N -17.233 -8.668 -18.288 1.699 -0.858 1.181 C12 A2X 12 A2X C13 C12 C 0 1 Y N N -17.352 -9.540 -19.361 3.065 -0.780 1.359 C13 A2X 13 A2X N14 N1 N 0 1 N N N -16.444 -6.448 -17.421 -0.208 -1.588 -0.110 N14 A2X 14 A2X C15 C13 C 0 1 N N N -16.855 -6.614 -16.035 -1.000 -0.570 0.280 C15 A2X 15 A2X O16 O1 O 0 1 N N N -17.380 -7.606 -15.651 -0.522 0.383 0.859 O16 A2X 16 A2X C17 C14 C 0 1 N N N -16.581 -5.456 -15.068 -2.479 -0.614 -0.005 C17 A2X 17 A2X S18 S2 S 0 1 N N N -14.799 -5.344 -14.676 -3.262 0.887 0.637 S18 A2X 18 A2X C19 C15 C 0 1 Y N N -13.988 -4.325 -15.945 -4.936 0.578 0.180 C19 A2X 19 A2X N20 N2 N 0 1 Y N N -12.819 -3.782 -15.664 -5.865 1.474 0.482 N20 A2X 20 A2X C21 C16 C 0 1 Y N N -12.194 -3.025 -16.544 -7.130 1.273 0.153 C21 A2X 21 A2X C22 C17 C 0 1 Y N N -12.804 -2.821 -17.773 -7.479 0.109 -0.514 C22 A2X 22 A2X C23 C18 C 0 1 Y N N -14.035 -3.404 -18.030 -6.482 -0.807 -0.814 C23 A2X 23 A2X N24 N3 N 0 1 Y N N -14.610 -4.150 -17.100 -5.235 -0.543 -0.462 N24 A2X 24 A2X C25 C19 C 0 1 N N N -14.723 -3.188 -19.380 -6.815 -2.086 -1.538 C25 A2X 25 A2X C26 C20 C 0 1 N N N -10.840 -2.403 -16.213 -8.180 2.297 0.500 C26 A2X 26 A2X H011 H1 H 0 0 N N N -13.447 -12.713 -19.544 8.662 2.462 -0.419 H011 A2X 27 A2X H021 H2 H 0 0 N N N -12.369 -13.583 -21.577 6.911 3.789 -1.528 H021 A2X 28 A2X H031 H3 H 0 0 N N N -13.304 -13.042 -23.793 4.615 2.918 -1.688 H031 A2X 29 A2X H041 H4 H 0 0 N N N -15.279 -11.589 -23.972 4.063 0.716 -0.737 H041 A2X 30 A2X H061 H5 H 0 0 N N N -15.454 -11.291 -19.715 8.123 0.256 0.528 H061 A2X 31 A2X H091 H6 H 0 0 N N N -15.827 -7.683 -21.739 4.066 -2.423 -1.426 H091 A2X 32 A2X H101 H7 H 0 0 N N N -15.632 -6.124 -19.842 1.630 -2.571 -1.737 H101 A2X 33 A2X H121 H8 H 0 0 N N N -17.619 -8.945 -17.318 1.033 -0.420 1.911 H121 A2X 34 A2X H131 H9 H 0 0 N N N -17.834 -10.498 -19.233 3.469 -0.281 2.228 H131 A2X 35 A2X H141 H10 H 0 0 N N N -16.009 -5.583 -17.672 -0.599 -2.379 -0.513 H141 A2X 36 A2X H171 H11 H 0 0 N N N -16.908 -4.514 -15.532 -2.641 -0.676 -1.081 H171 A2X 37 A2X H172 H12 H 0 0 N N N -17.145 -5.622 -14.138 -2.917 -1.487 0.479 H172 A2X 38 A2X H221 H13 H 0 0 N N N -12.323 -2.212 -18.524 -8.505 -0.080 -0.794 H221 A2X 39 A2X H252 H14 H 0 0 N N N -15.682 -3.727 -19.394 -6.736 -1.926 -2.613 H252 A2X 40 A2X H253 H15 H 0 0 N N N -14.905 -2.114 -19.531 -6.118 -2.867 -1.235 H253 A2X 41 A2X H251 H16 H 0 0 N N N -14.077 -3.567 -20.185 -7.832 -2.390 -1.290 H251 A2X 42 A2X H262 H17 H 0 0 N N N -10.541 -2.695 -15.196 -8.274 3.012 -0.317 H262 A2X 43 A2X H263 H18 H 0 0 N N N -10.088 -2.758 -16.933 -9.136 1.798 0.657 H263 A2X 44 A2X H261 H19 H 0 0 N N N -10.916 -1.307 -16.272 -7.890 2.821 1.411 H261 A2X 45 # 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 A2X C04 C03 DOUB Y N 1 A2X C04 C05 SING Y N 2 A2X C03 C02 SING Y N 3 A2X S07 C05 SING N N 4 A2X S07 C08 SING N N 5 A2X C05 C06 DOUB Y N 6 A2X C02 C01 DOUB Y N 7 A2X C09 C08 DOUB Y N 8 A2X C09 C10 SING Y N 9 A2X C06 C01 SING Y N 10 A2X C08 C13 SING Y N 11 A2X C10 C11 DOUB Y N 12 A2X C25 C23 SING N N 13 A2X C13 C12 DOUB Y N 14 A2X C11 C12 SING Y N 15 A2X C11 N14 SING N N 16 A2X C23 C22 DOUB Y N 17 A2X C23 N24 SING Y N 18 A2X C22 C21 SING Y N 19 A2X N14 C15 SING N N 20 A2X N24 C19 DOUB Y N 21 A2X C21 C26 SING N N 22 A2X C21 N20 DOUB Y N 23 A2X C15 O16 DOUB N N 24 A2X C15 C17 SING N N 25 A2X C19 N20 SING Y N 26 A2X C19 S18 SING N N 27 A2X C17 S18 SING N N 28 A2X C01 H011 SING N N 29 A2X C02 H021 SING N N 30 A2X C03 H031 SING N N 31 A2X C04 H041 SING N N 32 A2X C06 H061 SING N N 33 A2X C09 H091 SING N N 34 A2X C10 H101 SING N N 35 A2X C12 H121 SING N N 36 A2X C13 H131 SING N N 37 A2X N14 H141 SING N N 38 A2X C17 H171 SING N N 39 A2X C17 H172 SING N N 40 A2X C22 H221 SING N N 41 A2X C25 H252 SING N N 42 A2X C25 H253 SING N N 43 A2X C25 H251 SING N N 44 A2X C26 H262 SING N N 45 A2X C26 H263 SING N N 46 A2X C26 H261 SING N N 47 # 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 A2X InChI InChI 1.03 "InChI=1S/C20H19N3OS2/c1-14-12-15(2)22-20(21-14)25-13-19(24)23-16-8-10-18(11-9-16)26-17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,23,24)" A2X InChIKey InChI 1.03 KOUOSAPHOUALKH-UHFFFAOYSA-N A2X SMILES_CANONICAL CACTVS 3.385 "Cc1cc(C)nc(SCC(=O)Nc2ccc(Sc3ccccc3)cc2)n1" A2X SMILES CACTVS 3.385 "Cc1cc(C)nc(SCC(=O)Nc2ccc(Sc3ccccc3)cc2)n1" A2X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(n1)SCC(=O)Nc2ccc(cc2)Sc3ccccc3)C" A2X SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(n1)SCC(=O)Nc2ccc(cc2)Sc3ccccc3)C" # 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 A2X "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-~{N}-(4-phenylsulfanylphenyl)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 A2X "Create component" 2017-11-15 RCSB A2X "Initial release" 2018-10-17 RCSB #