data_0W7 # _chem_comp.id 0W7 _chem_comp.name "2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]-N-phenylacetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-19 _chem_comp.pdbx_modified_date 2012-11-09 _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 314.339 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0W7 _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 4G11 _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 0W7 O17 O17 O 0 1 N N N -42.851 16.403 -34.588 -1.053 0.271 0.017 O17 0W7 1 0W7 C14 C14 C 0 1 N N N -43.606 16.646 -33.658 -1.434 1.410 0.179 C14 0W7 2 0W7 N15 N15 N 0 1 N N N -44.942 16.701 -33.745 -2.751 1.668 0.309 N15 0W7 3 0W7 C16 C16 C 0 1 Y N N -45.664 16.497 -34.937 -3.684 0.634 0.167 C16 0W7 4 0W7 C19 C19 C 0 1 Y N N -47.056 16.583 -34.922 -3.376 -0.646 0.608 C19 0W7 5 0W7 C20 C20 C 0 1 Y N N -47.779 16.386 -36.100 -4.299 -1.664 0.467 C20 0W7 6 0W7 C23 C23 C 0 1 Y N N -45.019 16.210 -36.142 -4.921 0.888 -0.411 C23 0W7 7 0W7 C22 C22 C 0 1 Y N N -45.742 16.011 -37.316 -5.841 -0.133 -0.544 C22 0W7 8 0W7 C21 C21 C 0 1 Y N N -47.129 16.096 -37.297 -5.528 -1.409 -0.113 C21 0W7 9 0W7 C13 C13 C 0 1 N N N -43.017 16.881 -32.289 -0.436 2.537 0.243 C13 0W7 10 0W7 C2 C2 C 0 1 N N N -42.758 15.511 -31.705 0.956 1.985 0.079 C2 0W7 11 0W7 N3 N3 N 0 1 N N N -41.502 14.997 -31.672 2.005 2.831 0.105 N3 0W7 12 0W7 C4 C4 C 0 1 N N N -41.282 13.763 -31.153 3.262 2.361 -0.039 C4 0W7 13 0W7 O18 O18 O 0 1 N N N -40.131 13.281 -31.118 4.217 3.122 -0.016 O18 0W7 14 0W7 C5 C5 C 0 1 N N N -42.345 13.018 -30.660 3.451 0.984 -0.216 C5 0W7 15 0W7 N1 N1 N 0 1 N N N -43.805 14.794 -31.231 1.115 0.700 -0.080 N1 0W7 16 0W7 C6 C6 C 0 1 N N N -43.629 13.559 -30.701 2.336 0.162 -0.235 C6 0W7 17 0W7 N7 N7 N 0 1 N N N -44.729 12.819 -30.210 2.479 -1.200 -0.401 N7 0W7 18 0W7 C8 C8 C 0 1 N N N -45.962 13.627 -30.254 1.477 -1.982 -1.143 C8 0W7 19 0W7 C12 C12 C 0 1 N N N -44.467 12.331 -28.841 3.641 -1.913 0.152 C12 0W7 20 0W7 C11 C11 C 0 1 N N N -45.666 11.541 -28.323 3.133 -3.119 0.951 C11 0W7 21 0W7 O10 O10 O 0 1 N N N -46.846 12.346 -28.397 2.249 -3.887 0.132 O10 0W7 22 0W7 C9 C9 C 0 1 N N N -47.138 12.816 -29.716 1.070 -3.185 -0.284 C9 0W7 23 0W7 H1 H1 H 0 1 N N N -45.458 16.899 -32.912 -3.052 2.570 0.500 H1 0W7 24 0W7 H2 H2 H 0 1 N N N -47.574 16.802 -34.000 -2.416 -0.845 1.061 H2 0W7 25 0W7 H3 H3 H 0 1 N N N -48.856 16.459 -36.083 -4.060 -2.659 0.810 H3 0W7 26 0W7 H4 H4 H 0 1 N N N -43.941 16.141 -36.164 -5.163 1.883 -0.755 H4 0W7 27 0W7 H5 H5 H 0 1 N N N -45.226 15.791 -38.239 -6.802 0.063 -0.997 H5 0W7 28 0W7 H6 H6 H 0 1 N N N -47.697 15.939 -38.202 -6.249 -2.206 -0.219 H6 0W7 29 0W7 H7 H7 H 0 1 N N N -42.077 17.446 -32.370 -0.641 3.250 -0.557 H7 0W7 30 0W7 H8 H8 H 0 1 N N N -43.726 17.437 -31.658 -0.516 3.040 1.207 H8 0W7 31 0W7 H9 H9 H 0 1 N N N -40.736 15.530 -32.032 1.856 3.781 0.228 H9 0W7 32 0W7 H10 H10 H 0 1 N N N -42.179 12.033 -30.250 4.442 0.572 -0.336 H10 0W7 33 0W7 H11 H11 H 0 1 N N N -45.829 14.528 -29.638 0.603 -1.362 -1.344 H11 0W7 34 0W7 H12 H12 H 0 1 N N N -46.168 13.921 -31.294 1.905 -2.330 -2.083 H12 0W7 35 0W7 H13 H13 H 0 1 N N N -43.580 11.680 -28.851 4.283 -2.254 -0.659 H13 0W7 36 0W7 H14 H14 H 0 1 N N N -44.284 13.190 -28.178 4.201 -1.247 0.809 H14 0W7 37 0W7 H15 H15 H 0 1 N N N -45.801 10.638 -28.937 3.979 -3.737 1.253 H15 0W7 38 0W7 H16 H16 H 0 1 N N N -45.487 11.250 -27.277 2.601 -2.771 1.836 H16 0W7 39 0W7 H17 H17 H 0 1 N N N -48.035 13.452 -29.686 0.526 -2.838 0.595 H17 0W7 40 0W7 H18 H18 H 0 1 N N N -47.320 11.956 -30.377 0.434 -3.851 -0.867 H18 0W7 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 0W7 C22 C21 DOUB Y N 1 0W7 C22 C23 SING Y N 2 0W7 C21 C20 SING Y N 3 0W7 C23 C16 DOUB Y N 4 0W7 C20 C19 DOUB Y N 5 0W7 C16 C19 SING Y N 6 0W7 C16 N15 SING N N 7 0W7 O17 C14 DOUB N N 8 0W7 N15 C14 SING N N 9 0W7 C14 C13 SING N N 10 0W7 C13 C2 SING N N 11 0W7 C2 N3 SING N N 12 0W7 C2 N1 DOUB N N 13 0W7 N3 C4 SING N N 14 0W7 N1 C6 SING N N 15 0W7 C4 O18 DOUB N N 16 0W7 C4 C5 SING N N 17 0W7 C6 C5 DOUB N N 18 0W7 C6 N7 SING N N 19 0W7 C8 N7 SING N N 20 0W7 C8 C9 SING N N 21 0W7 N7 C12 SING N N 22 0W7 C9 O10 SING N N 23 0W7 C12 C11 SING N N 24 0W7 O10 C11 SING N N 25 0W7 N15 H1 SING N N 26 0W7 C19 H2 SING N N 27 0W7 C20 H3 SING N N 28 0W7 C23 H4 SING N N 29 0W7 C22 H5 SING N N 30 0W7 C21 H6 SING N N 31 0W7 C13 H7 SING N N 32 0W7 C13 H8 SING N N 33 0W7 N3 H9 SING N N 34 0W7 C5 H10 SING N N 35 0W7 C8 H11 SING N N 36 0W7 C8 H12 SING N N 37 0W7 C12 H13 SING N N 38 0W7 C12 H14 SING N N 39 0W7 C11 H15 SING N N 40 0W7 C11 H16 SING N N 41 0W7 C9 H17 SING N N 42 0W7 C9 H18 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 0W7 SMILES ACDLabs 12.01 "O=C1C=C(N=C(N1)CC(=O)Nc2ccccc2)N3CCOCC3" 0W7 InChI InChI 1.03 "InChI=1S/C16H18N4O3/c21-15(17-12-4-2-1-3-5-12)10-13-18-14(11-16(22)19-13)20-6-8-23-9-7-20/h1-5,11H,6-10H2,(H,17,21)(H,18,19,22)" 0W7 InChIKey InChI 1.03 FPFCFOIMTFHSNY-UHFFFAOYSA-N 0W7 SMILES_CANONICAL CACTVS 3.370 "O=C(CC1=NC(=CC(=O)N1)N2CCOCC2)Nc3ccccc3" 0W7 SMILES CACTVS 3.370 "O=C(CC1=NC(=CC(=O)N1)N2CCOCC2)Nc3ccccc3" 0W7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)NC(=O)CC2=NC(=CC(=O)N2)N3CCOCC3" 0W7 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)NC(=O)CC2=NC(=CC(=O)N2)N3CCOCC3" # 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 0W7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]-N-phenylacetamide" 0W7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(4-morpholin-4-yl-6-oxidanylidene-1H-pyrimidin-2-yl)-N-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 0W7 "Create component" 2012-07-19 RCSB 0W7 "Initial release" 2012-11-09 RCSB #