data_5QB # _chem_comp.id 5QB _chem_comp.name "~{N}-[(2,6-dimethoxyphenyl)methyl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-09 _chem_comp.pdbx_modified_date 2016-04-22 _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 209.242 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5QB _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 5ENH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5QB C4 C1 C 0 1 Y N N -27.228 3.853 -6.276 -1.169 -1.200 -0.104 C4 5QB 1 5QB C5 C2 C 0 1 Y N N -28.128 3.433 -5.305 -2.485 -1.199 0.338 C5 5QB 2 5QB C6 C3 C 0 1 Y N N -28.193 2.093 -4.962 -3.139 -0.002 0.559 C6 5QB 3 5QB C7 C4 C 0 1 Y N N -27.368 1.167 -5.576 -2.485 1.196 0.341 C7 5QB 4 5QB C8 C5 C 0 1 Y N N -26.473 1.585 -6.558 -1.170 1.200 -0.101 C8 5QB 5 5QB C10 C6 C 0 1 N N N -26.772 6.108 -5.623 -1.262 -3.576 -0.065 C10 5QB 6 5QB O2 O1 O 0 1 N N N -23.109 3.192 -9.534 3.608 0.002 -0.965 O2 5QB 7 5QB C1 C7 C 0 1 N N N -23.033 3.540 -8.361 3.155 0.001 0.160 C1 5QB 8 5QB C C8 C 0 1 N N N -21.731 3.955 -7.741 4.084 0.001 1.347 C 5QB 9 5QB N N1 N 0 1 N N N -24.104 3.570 -7.563 1.820 0.000 0.349 N 5QB 10 5QB C2 C9 C 0 1 N N N -25.464 3.372 -8.051 0.917 0.001 -0.804 C2 5QB 11 5QB C3 C10 C 0 1 Y N N -26.391 2.936 -6.935 -0.511 0.000 -0.324 C3 5QB 12 5QB O O2 O 0 1 N N N -25.628 0.747 -7.235 -0.528 2.378 -0.316 O 5QB 13 5QB C9 C11 C 0 1 N N N -25.467 -0.583 -6.744 -1.268 3.575 -0.066 C9 5QB 14 5QB O1 O3 O 0 1 N N N -27.068 5.161 -6.646 -0.525 -2.378 -0.317 O1 5QB 15 5QB H1 H1 H 0 1 N N N -28.775 4.149 -4.819 -2.998 -2.133 0.509 H1 5QB 16 5QB H2 H2 H 0 1 N N N -28.894 1.767 -4.208 -4.163 -0.002 0.903 H2 5QB 17 5QB H3 H3 H 0 1 N N N -27.418 0.125 -5.295 -2.999 2.130 0.514 H3 5QB 18 5QB H4 H4 H 0 1 N N N -26.672 7.109 -6.067 -1.575 -3.597 0.979 H4 5QB 19 5QB H5 H5 H 0 1 N N N -27.586 6.115 -4.883 -2.142 -3.603 -0.708 H5 5QB 20 5QB H6 H6 H 0 1 N N N -25.829 5.831 -5.128 -0.633 -4.441 -0.273 H6 5QB 21 5QB H7 H7 H 0 1 N N N -20.929 3.888 -8.491 4.307 1.028 1.633 H7 5QB 22 5QB H8 H8 H 0 1 N N N -21.810 4.991 -7.381 3.607 -0.514 2.181 H8 5QB 23 5QB H9 H9 H 0 1 N N N -21.499 3.290 -6.896 5.009 -0.513 1.084 H9 5QB 24 5QB H10 H10 H 0 1 N N N -23.967 3.736 -6.586 1.458 -0.000 1.249 H10 5QB 25 5QB H11 H11 H 0 1 N N N -25.834 4.317 -8.475 1.097 0.891 -1.406 H11 5QB 26 5QB H12 H12 H 0 1 N N N -25.455 2.598 -8.833 1.098 -0.888 -1.408 H12 5QB 27 5QB H13 H13 H 0 1 N N N -24.763 -1.130 -7.389 -0.640 4.440 -0.277 H13 5QB 28 5QB H14 H14 H 0 1 N N N -25.074 -0.550 -5.717 -2.147 3.599 -0.710 H14 5QB 29 5QB H15 H15 H 0 1 N N N -26.440 -1.095 -6.747 -1.580 3.598 0.978 H15 5QB 30 # 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 5QB O2 C1 DOUB N N 1 5QB C1 C SING N N 2 5QB C1 N SING N N 3 5QB C2 N SING N N 4 5QB C2 C3 SING N N 5 5QB O C9 SING N N 6 5QB O C8 SING N N 7 5QB C3 C8 DOUB Y N 8 5QB C3 C4 SING Y N 9 5QB O1 C4 SING N N 10 5QB O1 C10 SING N N 11 5QB C8 C7 SING Y N 12 5QB C4 C5 DOUB Y N 13 5QB C7 C6 DOUB Y N 14 5QB C5 C6 SING Y N 15 5QB C5 H1 SING N N 16 5QB C6 H2 SING N N 17 5QB C7 H3 SING N N 18 5QB C10 H4 SING N N 19 5QB C10 H5 SING N N 20 5QB C10 H6 SING N N 21 5QB C H7 SING N N 22 5QB C H8 SING N N 23 5QB C H9 SING N N 24 5QB N H10 SING N N 25 5QB C2 H11 SING N N 26 5QB C2 H12 SING N N 27 5QB C9 H13 SING N N 28 5QB C9 H14 SING N N 29 5QB C9 H15 SING N N 30 # 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 5QB InChI InChI 1.03 "InChI=1S/C11H15NO3/c1-8(13)12-7-9-10(14-2)5-4-6-11(9)15-3/h4-6H,7H2,1-3H3,(H,12,13)" 5QB InChIKey InChI 1.03 KOFRPILEEFGDBE-UHFFFAOYSA-N 5QB SMILES_CANONICAL CACTVS 3.385 "COc1cccc(OC)c1CNC(C)=O" 5QB SMILES CACTVS 3.385 "COc1cccc(OC)c1CNC(C)=O" 5QB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(=O)NCc1c(cccc1OC)OC" 5QB SMILES "OpenEye OEToolkits" 2.0.4 "CC(=O)NCc1c(cccc1OC)OC" # 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 5QB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[(2,6-dimethoxyphenyl)methyl]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 5QB "Create component" 2015-11-09 EBI 5QB "Initial release" 2016-04-27 RCSB #