data_WDR # _chem_comp.id WDR _chem_comp.name "(4S)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-hydroxyethoxy)-3-methyl-3,4-dihydroquinazolin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H19 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-13 _chem_comp.pdbx_modified_date 2011-08-05 _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 317.340 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WDR _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 3SVF _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 WDR CAA CAA C 0 1 N N N 27.854 24.797 21.243 -3.208 1.595 -0.206 CAA WDR 1 WDR NAB NAB N 0 1 N N N 28.429 25.211 20.008 -2.139 2.058 -0.866 NAB WDR 2 WDR CAC CAC C 0 1 Y N N 29.103 26.421 19.871 -0.846 1.577 -0.650 CAC WDR 3 WDR CAD CAD C 0 1 Y N N 29.307 27.232 20.982 -0.629 0.572 0.288 CAD WDR 4 WDR CAE CAE C 0 1 N N S 28.850 26.762 22.373 -1.823 0.037 1.045 CAE WDR 5 WDR CAF CAF C 0 1 Y N N 29.959 28.447 20.824 0.635 0.085 0.515 CAF WDR 6 WDR CAG CAG C 0 1 Y N N 30.347 28.871 19.560 1.713 0.603 -0.202 CAG WDR 7 WDR CAH CAH C 0 1 Y N N 30.986 30.117 19.438 3.084 0.084 0.034 CAH WDR 8 WDR CAI CAI C 0 1 Y N N 30.495 31.320 19.949 3.890 -0.597 -0.833 CAI WDR 9 WDR OAJ OAJ O 0 1 Y N N 31.408 32.319 19.656 5.025 -0.853 -0.168 OAJ WDR 10 WDR CAK CAK C 0 1 N N N 29.171 31.480 20.707 3.566 -0.985 -2.253 CAK WDR 11 WDR CAL CAL C 0 1 Y N N 32.193 30.377 18.789 3.870 0.184 1.217 CAL WDR 12 WDR NAM NAM N 0 1 Y N N 32.495 31.681 18.923 4.993 -0.418 0.959 NAM WDR 13 WDR CAN CAN C 0 1 N N N 33.072 29.340 18.113 3.477 0.851 2.510 CAN WDR 14 WDR CAO CAO C 0 1 Y N N 29.476 26.849 18.598 0.228 2.094 -1.364 CAO WDR 15 WDR CAP CAP C 0 1 Y N N 30.122 28.069 18.453 1.500 1.609 -1.142 CAP WDR 16 WDR NAQ NAQ N 0 1 N N N 28.040 25.529 22.404 -3.134 0.630 0.729 NAQ WDR 17 WDR CAR CAR C 0 1 N N N 27.482 25.079 23.715 -4.341 0.172 1.420 CAR WDR 18 WDR OAS OAS O 0 1 N N N 27.218 23.738 21.278 -4.297 2.073 -0.460 OAS WDR 19 WDR OAT OAT O 0 1 N N N 29.938 26.398 23.276 -1.903 -1.369 0.804 OAT WDR 20 WDR CAU CAU C 0 1 N N N 30.938 25.497 22.746 -1.982 -1.719 -0.579 CAU WDR 21 WDR CAV CAV C 0 1 N N N 31.872 25.235 23.940 -2.194 -3.228 -0.713 CAV WDR 22 WDR OAW OAW O 0 1 N N N 31.055 24.906 25.060 -3.464 -3.581 -0.161 OAW WDR 23 WDR HNAB HNAB H 0 0 N N N 28.346 24.612 19.212 -2.269 2.758 -1.524 HNAB WDR 24 WDR HAE HAE H 0 1 N N N 28.284 27.655 22.677 -1.640 0.182 2.109 HAE WDR 25 WDR HAF HAF H 0 1 N N N 30.165 29.064 21.686 0.793 -0.695 1.246 HAF WDR 26 WDR HAK HAK H 0 1 N N N 29.039 32.533 20.997 3.883 -0.190 -2.927 HAK WDR 27 WDR HAKA HAKA H 0 0 N N N 28.338 31.171 20.059 4.091 -1.906 -2.506 HAKA WDR 28 WDR HAKB HAKB H 0 0 N N N 29.187 30.850 21.609 2.492 -1.140 -2.352 HAKB WDR 29 WDR HAN HAN H 0 1 N N N 33.993 29.820 17.750 2.988 0.125 3.159 HAN WDR 30 WDR HANA HANA H 0 0 N N N 33.330 28.551 18.835 4.368 1.238 3.004 HANA WDR 31 WDR HANB HANB H 0 0 N N N 32.530 28.898 17.264 2.792 1.673 2.301 HANB WDR 32 WDR HAO HAO H 0 1 N N N 29.265 26.238 17.733 0.066 2.873 -2.094 HAO WDR 33 WDR HAP HAP H 0 1 N N N 30.450 28.393 17.476 2.334 2.012 -1.699 HAP WDR 34 WDR HAR HAR H 0 1 N N N 27.748 25.806 24.496 -5.215 0.659 0.986 HAR WDR 35 WDR HARA HARA H 0 0 N N N 26.387 25.005 23.641 -4.436 -0.908 1.310 HARA WDR 36 WDR HARB HARB H 0 0 N N N 27.900 24.095 23.973 -4.273 0.425 2.478 HARB WDR 37 WDR HAU HAU H 0 1 N N N 30.483 24.564 22.381 -2.817 -1.192 -1.040 HAU WDR 38 WDR HAUA HAUA H 0 0 N N N 31.481 25.952 21.905 -1.055 -1.437 -1.078 HAUA WDR 39 WDR HAV HAV H 0 1 N N N 32.554 24.403 23.712 -2.165 -3.507 -1.766 HAV WDR 40 WDR HAVA HAVA H 0 0 N N N 32.469 26.133 24.158 -1.405 -3.755 -0.176 HAVA WDR 41 WDR HOAW HOAW H 0 0 N N N 31.606 24.738 25.816 -3.666 -4.525 -0.212 HOAW WDR 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 WDR NAB CAA SING N N 1 WDR CAA OAS DOUB N N 2 WDR CAA NAQ SING N N 3 WDR CAC NAB SING N N 4 WDR NAB HNAB SING N N 5 WDR CAO CAC DOUB Y N 6 WDR CAC CAD SING Y N 7 WDR CAF CAD DOUB Y N 8 WDR CAD CAE SING N N 9 WDR CAE NAQ SING N N 10 WDR CAE OAT SING N N 11 WDR CAE HAE SING N N 12 WDR CAG CAF SING Y N 13 WDR CAF HAF SING N N 14 WDR CAP CAG DOUB Y N 15 WDR CAH CAG SING N N 16 WDR CAL CAH SING Y N 17 WDR CAH CAI DOUB Y N 18 WDR OAJ CAI SING Y N 19 WDR CAI CAK SING N N 20 WDR NAM OAJ SING Y N 21 WDR CAK HAK SING N N 22 WDR CAK HAKA SING N N 23 WDR CAK HAKB SING N N 24 WDR CAN CAL SING N N 25 WDR CAL NAM DOUB Y N 26 WDR CAN HAN SING N N 27 WDR CAN HANA SING N N 28 WDR CAN HANB SING N N 29 WDR CAP CAO SING Y N 30 WDR CAO HAO SING N N 31 WDR CAP HAP SING N N 32 WDR NAQ CAR SING N N 33 WDR CAR HAR SING N N 34 WDR CAR HARA SING N N 35 WDR CAR HARB SING N N 36 WDR CAU OAT SING N N 37 WDR CAU CAV SING N N 38 WDR CAU HAU SING N N 39 WDR CAU HAUA SING N N 40 WDR CAV OAW SING N N 41 WDR CAV HAV SING N N 42 WDR CAV HAVA SING N N 43 WDR OAW HOAW SING N N 44 # 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 WDR SMILES ACDLabs 12.01 "O=C3Nc2c(cc(c1c(onc1C)C)cc2)C(OCCO)N3C" WDR InChI InChI 1.03 "InChI=1S/C16H19N3O4/c1-9-14(10(2)23-18-9)11-4-5-13-12(8-11)15(22-7-6-20)19(3)16(21)17-13/h4-5,8,15,20H,6-7H2,1-3H3,(H,17,21)/t15-/m0/s1" WDR InChIKey InChI 1.03 PRJSSNHOEZPGMA-HNNXBMFYSA-N WDR SMILES_CANONICAL CACTVS 3.370 "CN1[C@@H](OCCO)c2cc(ccc2NC1=O)c3c(C)onc3C" WDR SMILES CACTVS 3.370 "CN1[CH](OCCO)c2cc(ccc2NC1=O)c3c(C)onc3C" WDR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1c(c(on1)C)c2ccc3c(c2)[C@@H](N(C(=O)N3)C)OCCO" WDR SMILES "OpenEye OEToolkits" 1.7.2 "Cc1c(c(on1)C)c2ccc3c(c2)C(N(C(=O)N3)C)OCCO" # 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 WDR "SYSTEMATIC NAME" ACDLabs 12.01 "(4S)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-hydroxyethoxy)-3-methyl-3,4-dihydroquinazolin-2(1H)-one" WDR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(4S)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-hydroxyethyloxy)-3-methyl-1,4-dihydroquinazolin-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 WDR "Create component" 2011-07-13 RCSB #