data_A2I # _chem_comp.id A2I _chem_comp.name "2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(phenoxymethyl)phenyl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H21 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 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 379.475 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A2I _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 5YQL _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 A2I C11 C1 C 0 1 Y N N -16.320 -7.558 -21.280 -2.278 -3.297 0.122 C11 A2I 1 A2I C14 C2 C 0 1 Y N N -16.606 -8.739 -18.793 -2.221 -0.634 0.879 C14 A2I 2 A2I N15 N1 N 0 1 N N N -16.248 -6.520 -17.720 0.192 -0.702 0.949 N15 A2I 3 A2I C16 C3 C 0 1 N N N -16.483 -6.951 -16.347 1.266 -1.023 0.200 C16 A2I 4 A2I C22 C4 C 0 1 Y N N -13.981 -3.422 -18.092 6.028 1.832 0.896 C22 A2I 5 A2I C23 C5 C 0 1 Y N N -12.843 -2.696 -17.785 7.244 1.682 0.249 C23 A2I 6 A2I C24 C6 C 0 1 Y N N -12.232 -2.878 -16.550 7.362 0.700 -0.722 C24 A2I 7 A2I C1 C7 C 0 1 Y N N -12.878 -12.872 -22.044 -8.557 2.323 -0.482 C1 A2I 8 A2I C2 C8 C 0 1 Y N N -13.819 -12.631 -23.030 -7.798 2.196 -1.631 C2 A2I 9 A2I C3 C9 C 0 1 Y N N -15.090 -12.214 -22.682 -6.633 1.455 -1.612 C3 A2I 10 A2I C4 C10 C 0 1 Y N N -15.429 -12.032 -21.347 -6.224 0.837 -0.439 C4 A2I 11 A2I C5 C11 C 0 1 Y N N -14.482 -12.274 -20.360 -6.987 0.966 0.712 C5 A2I 12 A2I C6 C12 C 0 1 Y N N -13.209 -12.695 -20.710 -8.151 1.708 0.689 C6 A2I 13 A2I O7 O1 O 0 1 N N N -16.735 -11.611 -21.047 -5.078 0.107 -0.418 O7 A2I 14 A2I C8 C13 C 0 1 N N N -16.980 -10.997 -19.807 -4.718 -0.501 0.824 C8 A2I 15 A2I C9 C14 C 0 1 Y N N -16.703 -9.505 -19.942 -3.429 -1.264 0.656 C9 A2I 16 A2I C10 C15 C 0 1 Y N N -16.558 -8.916 -21.188 -3.458 -2.594 0.278 C10 A2I 17 A2I C12 C16 C 0 1 Y N N -16.218 -6.794 -20.130 -1.066 -2.672 0.344 C12 A2I 18 A2I C13 C17 C 0 1 Y N N -16.366 -7.381 -18.885 -1.034 -1.337 0.724 C13 A2I 19 A2I O17 O2 O 0 1 N N N -16.812 -8.058 -16.070 1.192 -1.921 -0.612 O17 A2I 20 A2I C18 C18 C 0 1 N N N -16.324 -5.910 -15.237 2.558 -0.267 0.372 C18 A2I 21 A2I S19 S1 S 0 1 N N N -14.565 -5.609 -14.859 3.800 -0.928 -0.766 S19 A2I 22 A2I C20 C19 C 0 1 Y N N -13.842 -4.416 -16.024 5.167 0.108 -0.363 C20 A2I 23 A2I N21 N2 N 0 1 Y N N -14.443 -4.262 -17.187 5.021 1.038 0.570 N21 A2I 24 A2I N25 N3 N 0 1 Y N N -12.747 -3.744 -15.690 6.317 -0.061 -1.001 N25 A2I 25 A2I C26 C20 C 0 1 N N N -10.970 -2.085 -16.206 8.666 0.502 -1.452 C26 A2I 26 A2I C27 C21 C 0 1 N N N -14.702 -3.276 -19.436 5.855 2.882 1.963 C27 A2I 27 A2I H111 H1 H 0 0 N N N -16.214 -7.093 -22.249 -2.304 -4.337 -0.169 H111 A2I 28 A2I H141 H2 H 0 0 N N N -16.718 -9.203 -17.824 -2.199 0.405 1.174 H141 A2I 29 A2I H151 H3 H 0 0 N N N -15.988 -5.566 -17.870 0.270 -0.030 1.645 H151 A2I 30 A2I H231 H4 H 0 0 N N N -12.434 -1.995 -18.498 8.082 2.317 0.496 H231 A2I 31 A2I H011 H5 H 0 0 N N N -11.885 -13.198 -22.315 -9.465 2.907 -0.497 H011 A2I 32 A2I H021 H6 H 0 0 N N N -13.561 -12.769 -24.070 -8.117 2.678 -2.543 H021 A2I 33 A2I H031 H7 H 0 0 N N N -15.824 -12.029 -23.452 -6.041 1.356 -2.510 H031 A2I 34 A2I H051 H8 H 0 0 N N N -14.738 -12.134 -19.320 -6.670 0.486 1.627 H051 A2I 35 A2I H061 H9 H 0 0 N N N -12.474 -12.885 -19.942 -8.743 1.812 1.586 H061 A2I 36 A2I H082 H10 H 0 0 N N N -18.029 -11.155 -19.516 -4.587 0.271 1.582 H082 A2I 37 A2I H081 H11 H 0 0 N N N -16.318 -11.429 -19.042 -5.508 -1.186 1.136 H081 A2I 38 A2I H101 H12 H 0 0 N N N -16.631 -9.516 -22.083 -4.404 -3.084 0.104 H101 A2I 39 A2I H121 H13 H 0 0 N N N -16.022 -5.735 -20.205 -0.144 -3.222 0.222 H121 A2I 40 A2I H182 H14 H 0 0 N N N -16.788 -4.967 -15.561 2.393 0.789 0.156 H182 A2I 41 A2I H181 H15 H 0 0 N N N -16.829 -6.274 -14.330 2.910 -0.377 1.398 H181 A2I 42 A2I H261 H16 H 0 0 N N N -10.625 -2.363 -15.199 9.279 -0.219 -0.911 H261 A2I 43 A2I H263 H17 H 0 0 N N N -10.183 -2.313 -16.939 8.467 0.128 -2.456 H263 A2I 44 A2I H262 H18 H 0 0 N N N -11.195 -1.009 -16.232 9.194 1.453 -1.516 H262 A2I 45 A2I H273 H19 H 0 0 N N N -15.574 -3.946 -19.460 5.517 3.812 1.506 H273 A2I 46 A2I H271 H20 H 0 0 N N N -15.036 -2.235 -19.562 5.116 2.544 2.690 H271 A2I 47 A2I H272 H21 H 0 0 N N N -14.014 -3.541 -20.252 6.808 3.049 2.466 H272 A2I 48 # 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 A2I C2 C3 DOUB Y N 1 A2I C2 C1 SING Y N 2 A2I C3 C4 SING Y N 3 A2I C1 C6 DOUB Y N 4 A2I C4 O7 SING N N 5 A2I C4 C5 DOUB Y N 6 A2I C11 C10 DOUB Y N 7 A2I C11 C12 SING Y N 8 A2I C10 C9 SING Y N 9 A2I O7 C8 SING N N 10 A2I C6 C5 SING Y N 11 A2I C12 C13 DOUB Y N 12 A2I C9 C8 SING N N 13 A2I C9 C14 DOUB Y N 14 A2I C27 C22 SING N N 15 A2I C13 C14 SING Y N 16 A2I C13 N15 SING N N 17 A2I C22 C23 DOUB Y N 18 A2I C22 N21 SING Y N 19 A2I C23 C24 SING Y N 20 A2I N15 C16 SING N N 21 A2I N21 C20 DOUB Y N 22 A2I C24 C26 SING N N 23 A2I C24 N25 DOUB Y N 24 A2I C16 O17 DOUB N N 25 A2I C16 C18 SING N N 26 A2I C20 N25 SING Y N 27 A2I C20 S19 SING N N 28 A2I C18 S19 SING N N 29 A2I C11 H111 SING N N 30 A2I C14 H141 SING N N 31 A2I N15 H151 SING N N 32 A2I C23 H231 SING N N 33 A2I C1 H011 SING N N 34 A2I C2 H021 SING N N 35 A2I C3 H031 SING N N 36 A2I C5 H051 SING N N 37 A2I C6 H061 SING N N 38 A2I C8 H082 SING N N 39 A2I C8 H081 SING N N 40 A2I C10 H101 SING N N 41 A2I C12 H121 SING N N 42 A2I C18 H182 SING N N 43 A2I C18 H181 SING N N 44 A2I C26 H261 SING N N 45 A2I C26 H263 SING N N 46 A2I C26 H262 SING N N 47 A2I C27 H273 SING N N 48 A2I C27 H271 SING N N 49 A2I C27 H272 SING N N 50 # 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 A2I InChI InChI 1.03 "InChI=1S/C21H21N3O2S/c1-15-11-16(2)23-21(22-15)27-14-20(25)24-18-8-6-7-17(12-18)13-26-19-9-4-3-5-10-19/h3-12H,13-14H2,1-2H3,(H,24,25)" A2I InChIKey InChI 1.03 UTHZHWWWTOWRMG-UHFFFAOYSA-N A2I SMILES_CANONICAL CACTVS 3.385 "Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccccc3)c2)n1" A2I SMILES CACTVS 3.385 "Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccccc3)c2)n1" A2I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(n1)SCC(=O)Nc2cccc(c2)COc3ccccc3)C" A2I SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(n1)SCC(=O)Nc2cccc(c2)COc3ccccc3)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 A2I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-~{N}-[3-(phenoxymethyl)phenyl]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 A2I "Create component" 2017-11-15 RCSB A2I "Initial release" 2018-10-17 RCSB #