data_20Y # _chem_comp.id 20Y _chem_comp.name "4-(acetylamino)-N-[2-amino-5-(thiophen-2-yl)phenyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-14 _chem_comp.pdbx_modified_date 2013-08-16 _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 351.422 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 20Y _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 4LY1 _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 20Y C14 C14 C 0 1 Y N N 20.287 -19.463 0.705 -1.369 1.449 0.036 C14 20Y 1 20Y C5 C5 C 0 1 Y N N 25.884 -16.760 -0.882 4.609 -0.907 0.107 C5 20Y 2 20Y C6 C6 C 0 1 Y N N 25.538 -18.053 -0.498 3.741 -1.861 -0.416 C6 20Y 3 20Y C11 C11 C 0 1 N N N 21.771 -17.854 -0.387 0.477 -0.014 -0.308 C11 20Y 4 20Y C7 C7 C 0 1 Y N N 24.198 -18.406 -0.381 2.401 -1.575 -0.551 C7 20Y 5 20Y C8 C8 C 0 1 Y N N 23.189 -17.444 -0.585 1.913 -0.324 -0.163 C8 20Y 6 20Y C9 C9 C 0 1 Y N N 23.540 -16.125 -0.928 2.787 0.632 0.362 C9 20Y 7 20Y C10 C10 C 0 1 Y N N 24.884 -15.790 -1.062 4.125 0.339 0.495 C10 20Y 8 20Y C1 C1 C 0 1 N N N 29.277 -15.491 -2.039 8.340 -0.521 0.356 C1 20Y 9 20Y C2 C2 C 0 1 N N N 27.782 -15.696 -2.008 6.885 -0.232 0.088 C2 20Y 10 20Y O3 O3 O 0 1 N N N 27.096 -15.161 -2.859 6.544 0.875 -0.273 O3 20Y 11 20Y N4 N4 N 0 1 N N N 27.259 -16.471 -1.024 5.964 -1.202 0.248 N4 20Y 12 20Y O12 O12 O 0 1 N N N 20.830 -17.223 -0.856 -0.282 -0.847 -0.765 O12 20Y 13 20Y N13 N13 N 0 1 N N N 21.544 -18.917 0.409 0.008 1.192 0.067 N13 20Y 14 20Y C15 C15 C 0 1 Y N N 19.960 -19.635 2.053 -2.270 0.399 0.078 C15 20Y 15 20Y C16 C16 C 0 1 Y N N 18.765 -20.280 2.417 -3.641 0.659 0.046 C16 20Y 16 20Y C17 C17 C 0 1 Y N N 17.914 -20.744 1.400 -4.099 1.975 -0.027 C17 20Y 17 20Y C18 C18 C 0 1 Y N N 18.251 -20.603 0.058 -3.197 3.019 -0.069 C18 20Y 18 20Y C19 C19 C 0 1 Y N N 19.436 -19.956 -0.317 -1.834 2.764 -0.032 C19 20Y 19 20Y N20 N20 N 0 1 N N N 19.761 -19.812 -1.694 -0.923 3.825 -0.075 N20 20Y 20 20Y C21 C21 C 0 1 Y N N 18.392 -20.357 3.848 -4.608 -0.459 0.090 C21 20Y 21 20Y C22 C22 C 0 1 Y N N 17.144 -20.320 4.359 -5.949 -0.330 0.066 C22 20Y 22 20Y C23 C23 C 0 1 Y N N 17.086 -20.324 5.744 -6.644 -1.521 0.117 C23 20Y 23 20Y C24 C24 C 0 1 Y N N 18.261 -20.326 6.374 -5.884 -2.618 0.183 C24 20Y 24 20Y S25 S25 S 0 1 Y N N 19.547 -20.322 5.172 -4.185 -2.164 0.175 S25 20Y 25 20Y H1 H1 H 0 1 N N N 26.309 -18.780 -0.291 4.120 -2.827 -0.716 H1 20Y 26 20Y H2 H2 H 0 1 N N N 23.930 -19.422 -0.133 1.729 -2.316 -0.958 H2 20Y 27 20Y H3 H3 H 0 1 N N N 22.774 -15.380 -1.086 2.412 1.599 0.664 H3 20Y 28 20Y H4 H4 H 0 1 N N N 25.161 -14.775 -1.307 4.801 1.077 0.901 H4 20Y 29 20Y H5 H5 H 0 1 N N N 29.541 -14.842 -2.887 8.815 -0.872 -0.560 H5 20Y 30 20Y H6 H6 H 0 1 N N N 29.602 -15.018 -1.101 8.835 0.388 0.697 H6 20Y 31 20Y H7 H7 H 0 1 N N N 29.778 -16.464 -2.152 8.421 -1.290 1.125 H7 20Y 32 20Y H8 H8 H 0 1 N N N 27.890 -16.864 -0.355 6.244 -2.106 0.462 H8 20Y 33 20Y H9 H9 H 0 1 N N N 22.341 -19.355 0.825 0.623 1.883 0.359 H9 20Y 34 20Y H10 H10 H 0 1 N N N 20.629 -19.271 2.819 -1.913 -0.618 0.134 H10 20Y 35 20Y H11 H11 H 0 1 N N N 16.981 -21.219 1.665 -5.160 2.177 -0.051 H11 20Y 36 20Y H12 H12 H 0 1 N N N 17.593 -20.996 -0.703 -3.553 4.037 -0.126 H12 20Y 37 20Y H13 H13 H 0 1 N N N 20.633 -19.331 -1.783 -1.245 4.738 -0.131 H13 20Y 38 20Y H14 H14 H 0 1 N N N 19.835 -20.716 -2.115 0.030 3.647 -0.050 H14 20Y 39 20Y H15 H15 H 0 1 N N N 16.261 -20.290 3.739 -6.441 0.630 0.012 H15 20Y 40 20Y H16 H16 H 0 1 N N N 16.148 -20.325 6.279 -7.723 -1.564 0.105 H16 20Y 41 20Y H17 H17 H 0 1 N N N 18.401 -20.329 7.445 -6.256 -3.630 0.229 H17 20Y 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 20Y O3 C2 DOUB N N 1 20Y C1 C2 SING N N 2 20Y C2 N4 SING N N 3 20Y N20 C19 SING N N 4 20Y C10 C9 DOUB Y N 5 20Y C10 C5 SING Y N 6 20Y N4 C5 SING N N 7 20Y C9 C8 SING Y N 8 20Y C5 C6 DOUB Y N 9 20Y O12 C11 DOUB N N 10 20Y C8 C11 SING N N 11 20Y C8 C7 DOUB Y N 12 20Y C6 C7 SING Y N 13 20Y C11 N13 SING N N 14 20Y C19 C18 DOUB Y N 15 20Y C19 C14 SING Y N 16 20Y C18 C17 SING Y N 17 20Y N13 C14 SING N N 18 20Y C14 C15 DOUB Y N 19 20Y C17 C16 DOUB Y N 20 20Y C15 C16 SING Y N 21 20Y C16 C21 SING N N 22 20Y C21 C22 DOUB Y N 23 20Y C21 S25 SING Y N 24 20Y C22 C23 SING Y N 25 20Y S25 C24 SING Y N 26 20Y C23 C24 DOUB Y N 27 20Y C6 H1 SING N N 28 20Y C7 H2 SING N N 29 20Y C9 H3 SING N N 30 20Y C10 H4 SING N N 31 20Y C1 H5 SING N N 32 20Y C1 H6 SING N N 33 20Y C1 H7 SING N N 34 20Y N4 H8 SING N N 35 20Y N13 H9 SING N N 36 20Y C15 H10 SING N N 37 20Y C17 H11 SING N N 38 20Y C18 H12 SING N N 39 20Y N20 H13 SING N N 40 20Y N20 H14 SING N N 41 20Y C22 H15 SING N N 42 20Y C23 H16 SING N N 43 20Y C24 H17 SING N N 44 # 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 20Y SMILES ACDLabs 12.01 "O=C(Nc1ccc(cc1)C(=O)Nc2c(N)ccc(c2)c3sccc3)C" 20Y InChI InChI 1.03 "InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)" 20Y InChIKey InChI 1.03 ABZSPJVXTTUFAA-UHFFFAOYSA-N 20Y SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1ccc(cc1)C(=O)Nc2cc(ccc2N)c3sccc3" 20Y SMILES CACTVS 3.385 "CC(=O)Nc1ccc(cc1)C(=O)Nc2cc(ccc2N)c3sccc3" 20Y SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1ccc(cc1)C(=O)Nc2cc(ccc2N)c3cccs3" 20Y SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1ccc(cc1)C(=O)Nc2cc(ccc2N)c3cccs3" # 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 20Y "SYSTEMATIC NAME" ACDLabs 12.01 "4-(acetylamino)-N-[2-amino-5-(thiophen-2-yl)phenyl]benzamide" 20Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-acetamido-N-(2-azanyl-5-thiophen-2-yl-phenyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 20Y "Create component" 2013-08-14 RCSB 20Y "Initial release" 2013-08-21 RCSB #