data_MEJ # _chem_comp.id MEJ _chem_comp.name "3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylethyl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-19 _chem_comp.pdbx_modified_date 2013-06-14 _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 321.373 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MEJ _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 4GV4 _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 MEJ CAI CAI C 0 1 Y N N 23.789 -0.162 14.128 4.802 1.334 -0.482 CAI MEJ 1 MEJ CAE CAE C 0 1 Y N N 24.436 0.784 13.374 5.747 2.283 -0.143 CAE MEJ 2 MEJ CAD CAD C 0 1 Y N N 25.003 0.530 12.158 6.797 1.947 0.691 CAD MEJ 3 MEJ CAF CAF C 0 1 Y N N 24.928 -0.773 11.651 6.901 0.660 1.186 CAF MEJ 4 MEJ CAJ CAJ C 0 1 Y N N 24.267 -1.763 12.384 5.956 -0.289 0.847 CAJ MEJ 5 MEJ CAS CAS C 0 1 Y N N 23.699 -1.466 13.640 4.903 0.049 0.018 CAS MEJ 6 MEJ CAX CAX C 0 1 N N S 22.984 -2.480 14.477 3.872 -0.987 -0.352 CAX MEJ 7 MEJ CAA CAA C 0 1 N N N 24.003 -3.372 15.211 4.176 -1.534 -1.748 CAA MEJ 8 MEJ NAP NAP N 0 1 N N N 22.140 -3.344 13.607 2.541 -0.374 -0.347 NAP MEJ 9 MEJ CAR CAR C 0 1 N N N 20.859 -3.054 13.394 1.449 -1.138 -0.145 CAR MEJ 10 MEJ OAB OAB O 0 1 N N N 20.298 -2.028 13.770 1.568 -2.332 0.033 OAB MEJ 11 MEJ CAM CAM C 0 1 N N N 20.094 -4.055 12.533 0.080 -0.508 -0.139 CAM MEJ 12 MEJ CAN CAN C 0 1 N N N 18.961 -4.633 13.382 -0.977 -1.586 0.110 CAN MEJ 13 MEJ CAT CAT C 0 1 N N N 18.121 -5.602 12.631 -2.346 -0.956 0.115 CAT MEJ 14 MEJ NAO NAO N 0 1 N N N 18.558 -6.845 12.366 -2.435 0.325 -0.079 NAO MEJ 15 MEJ CAV CAV C 0 1 Y N N 17.735 -7.681 11.664 -3.633 0.961 -0.088 CAV MEJ 16 MEJ CAK CAK C 0 1 Y N N 18.203 -8.982 11.396 -3.730 2.338 -0.295 CAK MEJ 17 MEJ CAG CAG C 0 1 Y N N 17.387 -9.866 10.711 -4.967 2.942 -0.296 CAG MEJ 18 MEJ CAH CAH C 0 1 Y N N 16.116 -9.451 10.308 -6.122 2.198 -0.093 CAH MEJ 19 MEJ CAL CAL C 0 1 Y N N 15.612 -8.161 10.590 -6.052 0.838 0.115 CAL MEJ 20 MEJ CAW CAW C 0 1 Y N N 16.455 -7.289 11.246 -4.810 0.207 0.119 CAW MEJ 21 MEJ CAU CAU C 0 1 N N N 16.001 -6.017 11.588 -4.674 -1.241 0.335 CAU MEJ 22 MEJ OAC OAC O 0 1 N N N 14.872 -5.601 11.313 -5.648 -1.947 0.520 OAC MEJ 23 MEJ NAQ NAQ N 0 1 N N N 16.883 -5.192 12.267 -3.423 -1.758 0.316 NAQ MEJ 24 MEJ H1 H1 H 0 1 N N N 23.357 0.098 15.083 3.982 1.597 -1.134 H1 MEJ 25 MEJ H2 H2 H 0 1 N N N 24.501 1.789 13.765 5.666 3.289 -0.530 H2 MEJ 26 MEJ H3 H3 H 0 1 N N N 25.496 1.314 11.602 7.536 2.689 0.956 H3 MEJ 27 MEJ H4 H4 H 0 1 N N N 25.378 -1.012 10.699 7.722 0.397 1.837 H4 MEJ 28 MEJ H5 H5 H 0 1 N N N 24.191 -2.764 11.985 6.038 -1.295 1.233 H5 MEJ 29 MEJ H6 H6 H 0 1 N N N 22.353 -1.969 15.219 3.900 -1.801 0.372 H6 MEJ 30 MEJ H7 H7 H 0 1 N N N 24.636 -2.749 15.860 3.431 -2.283 -2.015 H7 MEJ 31 MEJ H8 H8 H 0 1 N N N 23.468 -4.113 15.823 4.148 -0.719 -2.471 H8 MEJ 32 MEJ H9 H9 H 0 1 N N N 24.633 -3.892 14.474 5.167 -1.990 -1.752 H9 MEJ 33 MEJ H10 H10 H 0 1 N N N 22.541 -4.153 13.177 2.446 0.580 -0.489 H10 MEJ 34 MEJ H11 H11 H 0 1 N N N 20.768 -4.862 12.209 0.028 0.241 0.651 H11 MEJ 35 MEJ H12 H12 H 0 1 N N N 19.678 -3.548 11.650 -0.105 -0.033 -1.103 H12 MEJ 36 MEJ H13 H13 H 0 1 N N N 19.399 -5.146 14.251 -0.924 -2.335 -0.681 H13 MEJ 37 MEJ H14 H14 H 0 1 N N N 18.322 -3.806 13.727 -0.791 -2.061 1.073 H14 MEJ 38 MEJ H15 H15 H 0 1 N N N 19.187 -9.286 11.721 -2.839 2.927 -0.454 H15 MEJ 39 MEJ H16 H16 H 0 1 N N N 17.730 -10.866 10.491 -5.040 4.008 -0.456 H16 MEJ 40 MEJ H17 H17 H 0 1 N N N 15.494 -10.143 9.759 -7.083 2.691 -0.096 H17 MEJ 41 MEJ H18 H18 H 0 1 N N N 14.612 -7.871 10.305 -6.954 0.265 0.273 H18 MEJ 42 MEJ H19 H19 H 0 1 N N N 16.595 -4.262 12.496 -3.295 -2.710 0.456 H19 MEJ 43 # 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 MEJ CAH CAL DOUB Y N 1 MEJ CAH CAG SING Y N 2 MEJ CAL CAW SING Y N 3 MEJ CAG CAK DOUB Y N 4 MEJ CAW CAU SING N N 5 MEJ CAW CAV DOUB Y N 6 MEJ OAC CAU DOUB N N 7 MEJ CAK CAV SING Y N 8 MEJ CAU NAQ SING N N 9 MEJ CAF CAD DOUB Y N 10 MEJ CAF CAJ SING Y N 11 MEJ CAV NAO SING N N 12 MEJ CAD CAE SING Y N 13 MEJ NAQ CAT SING N N 14 MEJ NAO CAT DOUB N N 15 MEJ CAJ CAS DOUB Y N 16 MEJ CAM CAN SING N N 17 MEJ CAM CAR SING N N 18 MEJ CAT CAN SING N N 19 MEJ CAE CAI DOUB Y N 20 MEJ CAR NAP SING N N 21 MEJ CAR OAB DOUB N N 22 MEJ NAP CAX SING N N 23 MEJ CAS CAI SING Y N 24 MEJ CAS CAX SING N N 25 MEJ CAX CAA SING N N 26 MEJ CAI H1 SING N N 27 MEJ CAE H2 SING N N 28 MEJ CAD H3 SING N N 29 MEJ CAF H4 SING N N 30 MEJ CAJ H5 SING N N 31 MEJ CAX H6 SING N N 32 MEJ CAA H7 SING N N 33 MEJ CAA H8 SING N N 34 MEJ CAA H9 SING N N 35 MEJ NAP H10 SING N N 36 MEJ CAM H11 SING N N 37 MEJ CAM H12 SING N N 38 MEJ CAN H13 SING N N 39 MEJ CAN H14 SING N N 40 MEJ CAK H15 SING N N 41 MEJ CAG H16 SING N N 42 MEJ CAH H17 SING N N 43 MEJ CAL H18 SING N N 44 MEJ NAQ H19 SING N N 45 # 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 MEJ SMILES ACDLabs 12.01 "O=C(NC(c1ccccc1)C)CCC3=Nc2c(cccc2)C(=O)N3" MEJ InChI InChI 1.03 "InChI=1S/C19H19N3O2/c1-13(14-7-3-2-4-8-14)20-18(23)12-11-17-21-16-10-6-5-9-15(16)19(24)22-17/h2-10,13H,11-12H2,1H3,(H,20,23)(H,21,22,24)/t13-/m0/s1" MEJ InChIKey InChI 1.03 QIHBWVVVRYYYRO-ZDUSSCGKSA-N MEJ SMILES_CANONICAL CACTVS 3.370 "C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccc3" MEJ SMILES CACTVS 3.370 "C[CH](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccc3" MEJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](c1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2" MEJ SMILES "OpenEye OEToolkits" 1.7.6 "CC(c1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2" # 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 MEJ "SYSTEMATIC NAME" ACDLabs 12.01 "3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylethyl]propanamide" MEJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(4-oxidanylidene-3H-quinazolin-2-yl)-N-[(1S)-1-phenylethyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MEJ "Create component" 2012-09-19 PDBJ MEJ "Initial release" 2013-06-19 RCSB #