data_0MO # _chem_comp.id 0MO _chem_comp.name "(4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H22 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-(3-butoxy-4-methoxyphenyl)methyl-2-imidazolidone" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-13 _chem_comp.pdbx_modified_date 2020-06-17 _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 278.347 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0MO _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 3I8V _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 0MO C1 C1 C 0 1 N N N 45.522 20.933 -26.844 4.211 4.610 -0.140 C1 0MO 1 0MO N1 N1 N 0 1 N N N 41.129 18.183 -19.967 -4.610 1.227 0.019 N1 0MO 2 0MO O1 O1 O 0 1 N N N 43.510 17.827 -26.926 2.397 0.045 0.020 O1 0MO 3 0MO C2 C2 C 0 1 N N N 45.428 19.713 -27.728 2.977 3.736 -0.372 C2 0MO 4 0MO N2 N2 N 0 1 N N N 39.816 16.884 -21.120 -2.558 0.598 0.679 N2 0MO 5 0MO O2 O2 O 0 1 N N N 41.232 17.038 -28.534 2.865 -2.612 0.575 O2 0MO 6 0MO C3 C3 C 0 1 N N N 45.877 18.458 -26.992 3.315 2.279 -0.049 C3 0MO 7 0MO O3 O3 O 0 1 N N N 39.887 16.553 -18.913 -3.293 2.674 1.122 O3 0MO 8 0MO C4 C4 C 0 1 N N N 44.732 17.860 -26.176 2.081 1.405 -0.282 C4 0MO 9 0MO C5 C5 C 0 1 Y N N 42.349 17.372 -26.356 1.402 -0.869 -0.136 C5 0MO 10 0MO C6 C6 C 0 1 Y N N 41.171 16.960 -27.164 1.638 -2.211 0.145 C6 0MO 11 0MO C7 C7 C 0 1 N N N 40.268 16.405 -29.372 3.034 -4.006 0.844 C7 0MO 12 0MO C8 C8 C 0 1 Y N N 40.017 16.517 -26.511 0.621 -3.139 -0.014 C8 0MO 13 0MO C9 C9 C 0 1 Y N N 39.986 16.443 -25.120 -0.625 -2.730 -0.451 C9 0MO 14 0MO C10 C10 C 0 1 Y N N 41.099 16.836 -24.370 -0.860 -1.396 -0.730 C10 0MO 15 0MO C11 C11 C 0 1 N N N 41.139 16.736 -22.874 -2.220 -0.956 -1.206 C11 0MO 16 0MO C12 C12 C 0 1 N N R 40.346 17.750 -22.125 -3.089 -0.593 -0.001 C12 0MO 17 0MO C13 C13 C 0 1 N N N 41.250 18.689 -21.328 -4.499 -0.162 -0.450 C13 0MO 18 0MO C14 C14 C 0 1 N N N 40.266 17.164 -19.911 -3.475 1.574 0.640 C14 0MO 19 0MO C15 C15 C 0 1 Y N N 42.262 17.288 -24.977 0.149 -0.465 -0.568 C15 0MO 20 0MO H1 H1 H 0 1 N N N 45.191 21.819 -27.405 4.521 4.531 0.902 H1 0MO 21 0MO H1A H1A H 0 1 N N N 44.879 20.797 -25.962 5.021 4.273 -0.786 H1A 0MO 22 0MO H1B H1B H 0 1 N N N 46.564 21.072 -26.521 3.970 5.648 -0.369 H1B 0MO 23 0MO H41 H41 H 0 1 N N N 41.625 18.549 -19.180 -5.382 1.802 -0.104 H41 0MO 24 0MO H2 H2 H 0 1 N N N 44.383 19.584 -28.045 2.166 4.073 0.275 H2 0MO 25 0MO H2A H2A H 0 1 N N N 46.074 19.860 -28.606 2.667 3.815 -1.414 H2A 0MO 26 0MO HN2 HN2 H 0 1 N N N 39.172 16.144 -21.312 -1.680 0.668 1.086 HN2 0MO 27 0MO H3 H3 H 0 1 N N N 46.217 17.715 -27.728 4.126 1.943 -0.696 H3 0MO 28 0MO H3A H3A H 0 1 N N N 46.702 18.719 -26.312 3.625 2.200 0.993 H3A 0MO 29 0MO H4 H4 H 0 1 N N N 44.579 18.475 -25.277 1.771 1.484 -1.324 H4 0MO 30 0MO H4A H4A H 0 1 N N N 45.000 16.832 -25.891 1.271 1.742 0.365 H4A 0MO 31 0MO H7 H7 H 0 1 N N N 40.514 16.600 -30.426 4.056 -4.189 1.178 H7 0MO 32 0MO H7A H7A H 0 1 N N N 40.278 15.321 -29.188 2.337 -4.313 1.622 H7A 0MO 33 0MO H7B H7B H 0 1 N N N 39.268 16.806 -29.148 2.841 -4.577 -0.064 H7B 0MO 34 0MO H8 H8 H 0 1 N N N 39.148 16.232 -27.086 0.802 -4.181 0.203 H8 0MO 35 0MO H9 H9 H 0 1 N N N 39.100 16.081 -24.620 -1.417 -3.454 -0.575 H9 0MO 36 0MO H11 H11 H 0 1 N N N 40.744 15.746 -22.602 -2.114 -0.085 -1.853 H11 0MO 37 0MO H11A H11A H 0 0 N N N 42.189 16.851 -22.567 -2.690 -1.766 -1.763 H11A 0MO 38 0MO H12 H12 H 0 1 N N N 39.679 18.346 -22.765 -3.152 -1.432 0.691 H12 0MO 39 0MO H15 H15 H 0 1 N N N 43.106 17.577 -24.369 -0.038 0.577 -0.783 H15 0MO 40 0MO H13 H13 H 0 1 N N N 42.290 18.652 -21.685 -5.258 -0.787 0.021 H13 0MO 41 0MO H22 H22 H 0 1 N N N 40.918 19.735 -21.404 -4.585 -0.207 -1.536 H22 0MO 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 0MO N1 C14 SING N N 1 0MO O1 C5 SING N N 2 0MO O1 C4 SING N N 3 0MO C2 C1 SING N N 4 0MO C2 C3 SING N N 5 0MO N2 C14 SING N N 6 0MO O2 C6 SING N N 7 0MO C3 C4 SING N N 8 0MO C5 C15 SING Y N 9 0MO C6 C5 DOUB Y N 10 0MO C6 C8 SING Y N 11 0MO C7 O2 SING N N 12 0MO C8 C9 DOUB Y N 13 0MO C9 C10 SING Y N 14 0MO C10 C11 SING N N 15 0MO C11 C12 SING N N 16 0MO C12 N2 SING N N 17 0MO C12 C13 SING N N 18 0MO C13 N1 SING N N 19 0MO C14 O3 DOUB N N 20 0MO C15 C10 DOUB Y N 21 0MO C1 H1 SING N N 22 0MO C1 H1A SING N N 23 0MO C1 H1B SING N N 24 0MO N1 H41 SING N N 25 0MO C2 H2 SING N N 26 0MO C2 H2A SING N N 27 0MO N2 HN2 SING N N 28 0MO C3 H3 SING N N 29 0MO C3 H3A SING N N 30 0MO C4 H4 SING N N 31 0MO C4 H4A SING N N 32 0MO C7 H7 SING N N 33 0MO C7 H7A SING N N 34 0MO C7 H7B SING N N 35 0MO C8 H8 SING N N 36 0MO C9 H9 SING N N 37 0MO C11 H11 SING N N 38 0MO C11 H11A SING N N 39 0MO C12 H12 SING N N 40 0MO C15 H15 SING N N 41 0MO C13 H13 SING N N 42 0MO C13 H22 SING N N 43 # # 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 0MO SMILES ACDLabs 11.02 "O=C1NCC(N1)Cc2cc(OCCCC)c(OC)cc2" 0MO SMILES_CANONICAL CACTVS 3.352 "CCCCOc1cc(C[C@@H]2CNC(=O)N2)ccc1OC" 0MO SMILES CACTVS 3.352 "CCCCOc1cc(C[CH]2CNC(=O)N2)ccc1OC" 0MO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCOc1cc(ccc1OC)C[C@@H]2CNC(=O)N2" 0MO SMILES "OpenEye OEToolkits" 1.7.0 "CCCCOc1cc(ccc1OC)CC2CNC(=O)N2" 0MO InChI InChI 1.03 "InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)/t12-/m1/s1" 0MO InChIKey InChI 1.03 PDMUULPVBYQBBK-GFCCVEGCSA-N # # 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 0MO "SYSTEMATIC NAME" ACDLabs 11.02 "(4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one" 0MO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(4R)-4-[(3-butoxy-4-methoxy-phenyl)methyl]imidazolidin-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0MO "Create component" 2009-07-13 RCSB 0MO "Modify aromatic_flag" 2011-06-04 RCSB 0MO "Modify descriptor" 2011-06-04 RCSB 0MO "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0MO _pdbx_chem_comp_synonyms.name "4-(3-butoxy-4-methoxyphenyl)methyl-2-imidazolidone" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##