data_RMR # _chem_comp.id RMR _chem_comp.name "3,4,5-trimethoxy-~{N}-(2-thiophen-2-ylethyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H19 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-18 _chem_comp.pdbx_modified_date 2017-06-30 _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 321.391 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RMR _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 5H21 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 RMR C1 C1 C 0 1 Y N N -22.897 -6.027 80.229 -2.385 1.426 -0.063 C1 RMR 1 RMR C2 C2 C 0 1 Y N N -23.076 -7.009 79.276 -1.367 0.470 -0.038 C2 RMR 2 RMR C3 C3 C 0 1 Y N N -22.021 -7.486 78.511 -1.687 -0.889 -0.085 C3 RMR 3 RMR C4 C4 C 0 1 Y N N -20.751 -6.989 78.732 -3.010 -1.284 -0.157 C4 RMR 4 RMR C5 C5 C 0 1 Y N N -20.572 -6.003 79.703 -4.022 -0.329 -0.183 C5 RMR 5 RMR C6 C6 C 0 1 Y N N -21.627 -5.525 80.437 -3.706 1.026 -0.135 C6 RMR 6 RMR C7 C7 C 0 1 N N N -24.458 -7.541 78.986 0.045 0.895 0.039 C7 RMR 7 RMR N8 N1 N 0 1 N N N -24.545 -8.512 77.918 1.026 -0.029 0.064 N8 RMR 8 RMR C9 C8 C 0 1 N N N -25.812 -9.071 77.501 2.427 0.393 0.140 C9 RMR 9 RMR C10 C9 C 0 1 N N N -25.805 -9.091 75.970 3.331 -0.841 0.154 C10 RMR 10 RMR C11 C10 C 0 1 Y N N -25.039 -7.894 75.393 4.772 -0.408 0.232 C11 RMR 11 RMR S12 S1 S 0 1 Y N N -25.549 -6.151 75.575 5.809 -0.081 -1.151 S12 RMR 12 RMR C13 C11 C 0 1 Y N N -24.738 -5.671 74.228 7.153 0.315 -0.087 C13 RMR 13 RMR C14 C12 C 0 1 Y N N -23.745 -6.749 73.819 6.770 0.187 1.184 C14 RMR 14 RMR C15 C13 C 0 1 Y N N -23.973 -8.000 74.565 5.455 -0.207 1.360 C15 RMR 15 RMR O16 O1 O 0 1 N N N -21.382 -4.546 81.397 -4.698 1.956 -0.155 O16 RMR 16 RMR C17 C14 C 0 1 N N N -22.491 -4.097 82.124 -4.302 3.328 -0.097 C17 RMR 17 RMR O18 O2 O 0 1 N N N -19.324 -5.448 79.951 -5.322 -0.720 -0.255 O18 RMR 18 RMR C19 C15 C 0 1 N N N -18.603 -6.274 80.801 -6.003 -0.937 0.982 C19 RMR 19 RMR O20 O3 O 0 1 N N N -19.662 -7.470 77.983 -3.322 -2.607 -0.204 O20 RMR 20 RMR C21 C16 C 0 1 N N N -19.960 -8.490 77.069 -2.233 -3.532 -0.174 C21 RMR 21 RMR O22 O4 O 0 1 N N N -25.408 -7.127 79.561 0.322 2.078 0.080 O22 RMR 22 RMR H1 H1 H 0 1 N N N -23.735 -5.658 80.802 -2.140 2.477 -0.022 H1 RMR 23 RMR H2 H2 H 0 1 N N N -22.191 -8.236 77.753 -0.902 -1.630 -0.066 H2 RMR 24 RMR H3 H3 H 0 1 N N N -23.708 -8.804 77.456 0.805 -0.973 0.031 H3 RMR 25 RMR H4 H4 H 0 1 N N N -26.640 -8.447 77.868 2.668 1.010 -0.725 H4 RMR 26 RMR H5 H5 H 0 1 N N N -25.922 -10.093 77.892 2.584 0.969 1.052 H5 RMR 27 RMR H6 H6 H 0 1 N N N -26.843 -9.059 75.608 3.090 -1.459 1.019 H6 RMR 28 RMR H7 H7 H 0 1 N N N -25.326 -10.020 75.627 3.174 -1.417 -0.759 H7 RMR 29 RMR H9 H9 H 0 1 N N N -24.887 -4.734 73.712 8.138 0.615 -0.413 H9 RMR 30 RMR H11 H11 H 0 1 N N N -22.972 -6.615 73.077 7.434 0.380 2.013 H11 RMR 31 RMR H13 H13 H 0 1 N N N -23.367 -8.888 74.464 5.016 -0.347 2.337 H13 RMR 32 RMR H15 H15 H 0 1 N N N -22.171 -3.331 82.845 -3.749 3.509 0.824 H15 RMR 33 RMR H16 H16 H 0 1 N N N -23.231 -3.665 81.434 -3.667 3.559 -0.953 H16 RMR 34 RMR H17 H17 H 0 1 N N N -22.942 -4.943 82.663 -5.187 3.963 -0.120 H17 RMR 35 RMR H18 H18 H 0 1 N N N -17.615 -5.830 80.994 -5.493 -1.719 1.545 H18 RMR 36 RMR H19 H19 H 0 1 N N N -19.146 -6.387 81.751 -6.007 -0.014 1.562 H19 RMR 37 RMR H20 H20 H 0 1 N N N -18.476 -7.261 80.332 -7.030 -1.245 0.782 H20 RMR 38 RMR H21 H21 H 0 1 N N N -19.043 -8.789 76.541 -2.620 -4.550 -0.217 H21 RMR 39 RMR H22 H22 H 0 1 N N N -20.372 -9.356 77.608 -1.582 -3.355 -1.030 H22 RMR 40 RMR H23 H23 H 0 1 N N N -20.700 -8.125 76.341 -1.666 -3.397 0.747 H23 RMR 41 # 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 RMR C14 C13 DOUB Y N 1 RMR C14 C15 SING Y N 2 RMR C13 S12 SING Y N 3 RMR C15 C11 DOUB Y N 4 RMR C11 S12 SING Y N 5 RMR C11 C10 SING N N 6 RMR C10 C9 SING N N 7 RMR C21 O20 SING N N 8 RMR C9 N8 SING N N 9 RMR N8 C7 SING N N 10 RMR O20 C4 SING N N 11 RMR C3 C4 DOUB Y N 12 RMR C3 C2 SING Y N 13 RMR C4 C5 SING Y N 14 RMR C7 C2 SING N N 15 RMR C7 O22 DOUB N N 16 RMR C2 C1 DOUB Y N 17 RMR C5 O18 SING N N 18 RMR C5 C6 DOUB Y N 19 RMR O18 C19 SING N N 20 RMR C1 C6 SING Y N 21 RMR C6 O16 SING N N 22 RMR O16 C17 SING N N 23 RMR C1 H1 SING N N 24 RMR C3 H2 SING N N 25 RMR N8 H3 SING N N 26 RMR C9 H4 SING N N 27 RMR C9 H5 SING N N 28 RMR C10 H6 SING N N 29 RMR C10 H7 SING N N 30 RMR C13 H9 SING N N 31 RMR C14 H11 SING N N 32 RMR C15 H13 SING N N 33 RMR C17 H15 SING N N 34 RMR C17 H16 SING N N 35 RMR C17 H17 SING N N 36 RMR C19 H18 SING N N 37 RMR C19 H19 SING N N 38 RMR C19 H20 SING N N 39 RMR C21 H21 SING N N 40 RMR C21 H22 SING N N 41 RMR C21 H23 SING N N 42 # 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 RMR InChI InChI 1.03 "InChI=1S/C16H19NO4S/c1-19-13-9-11(10-14(20-2)15(13)21-3)16(18)17-7-6-12-5-4-8-22-12/h4-5,8-10H,6-7H2,1-3H3,(H,17,18)" RMR InChIKey InChI 1.03 SKGBFUKYQVAIFX-UHFFFAOYSA-N RMR SMILES_CANONICAL CACTVS 3.385 "COc1cc(cc(OC)c1OC)C(=O)NCCc2sccc2" RMR SMILES CACTVS 3.385 "COc1cc(cc(OC)c1OC)C(=O)NCCc2sccc2" RMR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc(cc(c1OC)OC)C(=O)NCCc2cccs2" RMR SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc(cc(c1OC)OC)C(=O)NCCc2cccs2" # 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 RMR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3,4,5-trimethoxy-~{N}-(2-thiophen-2-ylethyl)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 RMR "Create component" 2016-10-18 PDBJ RMR "Initial release" 2017-07-05 RCSB #