data_2ZW # _chem_comp.id 2ZW _chem_comp.name "3-(2-chlorophenyl)-5-methyl-N-[4-(propan-2-yl)phenyl]-1,2-oxazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 Cl N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-02 _chem_comp.pdbx_modified_date 2014-10-10 _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 354.830 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2ZW _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 4Q9M _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 2ZW CP3 CP3 C 0 1 N N N 88.139 39.624 57.821 -7.016 -0.292 -0.408 CP3 2ZW 1 2ZW CP1 CP1 C 0 1 N N N 89.329 40.098 56.989 -6.060 0.902 -0.357 CP1 2ZW 2 2ZW CP2 CP2 C 0 1 N N N 90.497 39.126 57.077 -6.259 1.659 0.958 CP2 2ZW 3 2ZW C44 C44 C 0 1 Y N N 89.753 41.519 57.394 -4.638 0.410 -0.443 C44 2ZW 4 2ZW C45 C45 C 0 1 Y N N 89.262 42.654 56.757 -4.148 -0.458 0.515 C45 2ZW 5 2ZW C46 C46 C 0 1 Y N N 89.657 43.948 57.137 -2.846 -0.910 0.439 C46 2ZW 6 2ZW C43 C43 C 0 1 Y N N 90.659 41.678 58.422 -3.827 0.825 -1.484 C43 2ZW 7 2ZW C42 C42 C 0 1 Y N N 91.063 42.935 58.817 -2.524 0.376 -1.567 C42 2ZW 8 2ZW C41 C41 C 0 1 Y N N 90.565 44.089 58.176 -2.027 -0.491 -0.602 C41 2ZW 9 2ZW N3 N3 N 0 1 N N N 90.990 45.423 58.584 -0.707 -0.947 -0.683 N3 2ZW 10 2ZW C3 C3 C 0 1 N N N 90.594 46.667 58.470 0.003 -1.157 0.444 C3 2ZW 11 2ZW O3 O3 O 0 1 N N N 89.452 46.875 57.995 -0.530 -1.036 1.530 O3 2ZW 12 2ZW C25 C25 C 0 1 Y N N 91.424 47.767 58.984 1.424 -1.533 0.359 C25 2ZW 13 2ZW C24 C24 C 0 1 Y N N 90.912 49.013 59.248 1.972 -2.784 0.220 C24 2ZW 14 2ZW CM CM C 0 1 N N N 89.510 49.522 59.025 1.224 -4.089 0.122 CM 2ZW 15 2ZW O23 O23 O 0 1 Y N N 91.864 49.744 59.765 3.296 -2.618 0.190 O23 2ZW 16 2ZW N22 N22 N 0 1 Y N N 92.968 49.014 59.830 3.637 -1.465 0.288 N22 2ZW 17 2ZW C21 C21 C 0 1 Y N N 92.694 47.744 59.407 2.614 -0.656 0.394 C21 2ZW 18 2ZW C11 C11 C 0 1 Y N N 93.798 46.802 59.326 2.641 0.821 0.525 C11 2ZW 19 2ZW C12 C12 C 0 1 Y N N 94.341 46.523 58.096 3.446 1.584 -0.320 C12 2ZW 20 2ZW CL CL CL 0 0 N N N 93.686 47.225 56.651 4.419 0.807 -1.531 CL 2ZW 21 2ZW C13 C13 C 0 1 Y N N 95.407 45.649 57.982 3.467 2.959 -0.193 C13 2ZW 22 2ZW C14 C14 C 0 1 Y N N 95.971 45.070 59.103 2.693 3.579 0.770 C14 2ZW 23 2ZW C15 C15 C 0 1 Y N N 95.443 45.339 60.349 1.893 2.827 1.612 C15 2ZW 24 2ZW C16 C16 C 0 1 Y N N 94.368 46.229 60.438 1.859 1.452 1.490 C16 2ZW 25 2ZW H1 H1 H 0 1 N N N 87.317 40.350 57.733 -8.044 0.063 -0.345 H1 2ZW 26 2ZW H2 H2 H 0 1 N N N 87.803 38.643 57.454 -6.874 -0.831 -1.344 H2 2ZW 27 2ZW H3 H3 H 0 1 N N N 88.440 39.538 58.875 -6.810 -0.958 0.430 H3 2ZW 28 2ZW H4 H4 H 0 1 N N N 89.006 40.137 55.938 -6.266 1.568 -1.194 H4 2ZW 29 2ZW H5 H5 H 0 1 N N N 90.161 38.121 56.782 -5.578 2.509 0.994 H5 2ZW 30 2ZW H6 H6 H 0 1 N N N 91.301 39.457 56.403 -7.288 2.014 1.020 H6 2ZW 31 2ZW H7 H7 H 0 1 N N N 90.873 39.098 58.110 -6.053 0.992 1.796 H7 2ZW 32 2ZW H8 H8 H 0 1 N N N 88.557 42.537 55.947 -4.785 -0.783 1.325 H8 2ZW 33 2ZW H9 H9 H 0 1 N N N 89.261 44.816 56.630 -2.464 -1.588 1.188 H9 2ZW 34 2ZW H10 H10 H 0 1 N N N 91.056 40.808 58.923 -4.214 1.499 -2.234 H10 2ZW 35 2ZW H11 H11 H 0 1 N N N 91.770 43.038 59.627 -1.891 0.699 -2.380 H11 2ZW 36 2ZW H12 H12 H 0 1 N N N 91.840 45.374 59.109 -0.303 -1.112 -1.549 H12 2ZW 37 2ZW H13 H13 H 0 1 N N N 89.441 50.567 59.361 1.009 -4.306 -0.924 H13 2ZW 38 2ZW H14 H14 H 0 1 N N N 89.265 49.464 57.954 1.834 -4.889 0.541 H14 2ZW 39 2ZW H15 H15 H 0 1 N N N 88.801 48.906 59.597 0.290 -4.015 0.678 H15 2ZW 40 2ZW H16 H16 H 0 1 N N N 95.804 45.416 57.005 4.091 3.552 -0.847 H16 2ZW 41 2ZW H17 H17 H 0 1 N N N 96.821 44.410 59.004 2.712 4.655 0.867 H17 2ZW 42 2ZW H18 H18 H 0 1 N N N 95.850 44.873 61.234 1.290 3.316 2.362 H18 2ZW 43 2ZW H19 H19 H 0 1 N N N 93.973 46.474 61.413 1.230 0.867 2.145 H19 2ZW 44 # 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 2ZW CL C12 SING N N 1 2ZW C45 C46 DOUB Y N 2 2ZW C45 C44 SING Y N 3 2ZW CP1 CP2 SING N N 4 2ZW CP1 C44 SING N N 5 2ZW CP1 CP3 SING N N 6 2ZW C46 C41 SING Y N 7 2ZW C44 C43 DOUB Y N 8 2ZW C13 C12 DOUB Y N 9 2ZW C13 C14 SING Y N 10 2ZW O3 C3 DOUB N N 11 2ZW C12 C11 SING Y N 12 2ZW C41 N3 SING N N 13 2ZW C41 C42 DOUB Y N 14 2ZW C43 C42 SING Y N 15 2ZW C3 N3 SING N N 16 2ZW C3 C25 SING N N 17 2ZW C25 C24 DOUB Y N 18 2ZW C25 C21 SING Y N 19 2ZW CM C24 SING N N 20 2ZW C14 C15 DOUB Y N 21 2ZW C24 O23 SING Y N 22 2ZW C11 C21 SING N N 23 2ZW C11 C16 DOUB Y N 24 2ZW C21 N22 DOUB Y N 25 2ZW O23 N22 SING Y N 26 2ZW C15 C16 SING Y N 27 2ZW CP3 H1 SING N N 28 2ZW CP3 H2 SING N N 29 2ZW CP3 H3 SING N N 30 2ZW CP1 H4 SING N N 31 2ZW CP2 H5 SING N N 32 2ZW CP2 H6 SING N N 33 2ZW CP2 H7 SING N N 34 2ZW C45 H8 SING N N 35 2ZW C46 H9 SING N N 36 2ZW C43 H10 SING N N 37 2ZW C42 H11 SING N N 38 2ZW N3 H12 SING N N 39 2ZW CM H13 SING N N 40 2ZW CM H14 SING N N 41 2ZW CM H15 SING N N 42 2ZW C13 H16 SING N N 43 2ZW C14 H17 SING N N 44 2ZW C15 H18 SING N N 45 2ZW C16 H19 SING N N 46 # 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 2ZW SMILES ACDLabs 12.01 "Clc1ccccc1c2noc(c2C(=O)Nc3ccc(cc3)C(C)C)C" 2ZW InChI InChI 1.03 "InChI=1S/C20H19ClN2O2/c1-12(2)14-8-10-15(11-9-14)22-20(24)18-13(3)25-23-19(18)16-6-4-5-7-17(16)21/h4-12H,1-3H3,(H,22,24)" 2ZW InChIKey InChI 1.03 WRQYTVUHKWFTAU-UHFFFAOYSA-N 2ZW SMILES_CANONICAL CACTVS 3.385 "CC(C)c1ccc(NC(=O)c2c(C)onc2c3ccccc3Cl)cc1" 2ZW SMILES CACTVS 3.385 "CC(C)c1ccc(NC(=O)c2c(C)onc2c3ccccc3Cl)cc1" 2ZW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(no1)c2ccccc2Cl)C(=O)Nc3ccc(cc3)C(C)C" 2ZW SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(no1)c2ccccc2Cl)C(=O)Nc3ccc(cc3)C(C)C" # 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 2ZW "SYSTEMATIC NAME" ACDLabs 12.01 "3-(2-chlorophenyl)-5-methyl-N-[4-(propan-2-yl)phenyl]-1,2-oxazole-4-carboxamide" 2ZW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(2-chlorophenyl)-5-methyl-N-(4-propan-2-ylphenyl)-1,2-oxazole-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2ZW "Create component" 2014-05-02 RCSB 2ZW "Initial release" 2014-10-15 RCSB #