data_8CF # _chem_comp.id 8CF _chem_comp.name "N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 Cl N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-10 _chem_comp.pdbx_modified_date 2018-06-15 _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 388.802 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8CF _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 5XQD _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 8CF C03 C1 C 0 1 Y N N 31.498 7.923 27.443 2.408 -0.653 0.014 C03 8CF 1 8CF C04 C2 C 0 1 Y N N 31.880 8.409 26.207 1.084 -0.243 -0.022 C04 8CF 2 8CF C05 C3 C 0 1 Y N N 31.036 9.645 26.045 0.346 -1.518 0.016 C05 8CF 3 8CF C06 C4 C 0 1 Y N N 31.094 10.524 24.835 -1.123 -1.706 0.001 C06 8CF 4 8CF N08 N1 N 0 1 N N N 32.030 6.803 28.183 3.530 0.159 0.005 N08 8CF 5 8CF C09 C5 C 0 1 Y N N 32.438 7.441 23.927 0.782 1.930 -1.205 C09 8CF 6 8CF C10 C6 C 0 1 Y N N 33.411 6.913 23.021 0.273 3.211 -1.262 C10 8CF 7 8CF C11 C7 C 0 1 Y N N 34.713 6.820 23.402 -0.474 3.710 -0.204 C11 8CF 8 8CF C13 C8 C 0 1 Y N N 34.183 7.757 25.603 -0.201 1.643 0.980 C13 8CF 9 8CF N01 N2 N 0 1 Y N N 30.301 9.762 27.105 1.268 -2.450 0.067 N01 8CF 10 8CF O02 O1 O 0 1 Y N N 30.573 8.765 27.914 2.384 -1.994 0.066 O02 8CF 11 8CF C07 C9 C 0 1 Y N N 32.851 7.888 25.216 0.545 1.136 -0.083 C07 8CF 12 8CF C12 C10 C 0 1 Y N N 35.122 7.246 24.736 -0.711 2.923 0.915 C12 8CF 13 8CF C14 C11 C 0 1 Y N N 32.334 10.968 24.407 -1.969 -0.599 -0.056 C14 8CF 14 8CF C15 C12 C 0 1 Y N N 32.383 11.793 23.247 -3.337 -0.778 -0.070 C15 8CF 15 8CF C16 C13 C 0 1 Y N N 31.232 12.146 22.554 -3.875 -2.059 -0.028 C16 8CF 16 8CF C17 C14 C 0 1 Y N N 29.998 11.709 22.980 -3.040 -3.164 0.029 C17 8CF 17 8CF C18 C15 C 0 1 Y N N 29.945 10.879 24.157 -1.666 -2.995 0.037 C18 8CF 18 8CF O19 O2 O 0 1 N N N 28.655 10.452 24.664 -0.846 -4.077 0.092 O19 8CF 19 8CF O20 O3 O 0 1 N N N 31.315 12.846 21.405 -5.223 -2.228 -0.036 O20 8CF 20 8CF CL1 CL1 CL 0 0 N N N 33.879 12.404 22.768 -4.389 0.601 -0.140 CL1 8CF 21 8CF O22 O4 O 0 1 N N N 35.682 6.292 22.553 -0.973 4.973 -0.263 O22 8CF 22 8CF C23 C16 C 0 1 N N N 35.290 5.819 21.210 -1.733 5.423 0.861 C23 8CF 23 8CF C24 C17 C 0 1 N N N 32.408 5.537 27.656 4.759 -0.391 0.050 C24 8CF 24 8CF C25 C18 C 0 1 N N N 32.041 5.128 26.221 5.980 0.492 0.040 C25 8CF 25 8CF O26 O5 O 0 1 N N N 32.804 4.699 28.415 4.884 -1.596 0.099 O26 8CF 26 8CF C27 C19 C 0 1 N N N 30.683 4.804 25.978 7.239 -0.376 0.098 C27 8CF 27 8CF H1 H1 H 0 1 N N N 32.145 6.931 29.168 3.430 1.123 -0.034 H1 8CF 28 8CF H2 H2 H 0 1 N N N 31.399 7.500 23.637 1.359 1.540 -2.031 H2 8CF 29 8CF H3 H3 H 0 1 N N N 33.112 6.589 22.035 0.457 3.826 -2.130 H3 8CF 30 8CF H4 H4 H 0 1 N N N 34.482 8.060 26.595 -0.387 1.031 1.850 H4 8CF 31 8CF H5 H5 H 0 1 N N N 36.154 7.161 25.041 -1.292 3.315 1.736 H5 8CF 32 8CF H6 H6 H 0 1 N N N 33.236 10.697 24.936 -1.554 0.397 -0.088 H6 8CF 33 8CF H7 H7 H 0 1 N N N 29.098 11.980 22.449 -3.461 -4.158 0.062 H7 8CF 34 8CF H8 H8 H 0 1 N N N 28.780 9.915 25.438 -0.599 -4.427 -0.775 H8 8CF 35 8CF H9 H9 H 0 1 N N N 32.221 13.078 21.240 -5.623 -2.240 0.844 H9 8CF 36 8CF H10 H10 H 0 1 N N N 36.176 5.437 20.682 -2.072 6.444 0.685 H10 8CF 37 8CF H11 H11 H 0 1 N N N 34.546 5.014 21.307 -2.596 4.773 1.000 H11 8CF 38 8CF H12 H12 H 0 1 N N N 34.855 6.653 20.640 -1.110 5.396 1.755 H12 8CF 39 8CF H13 H13 H 0 1 N N N 32.645 4.246 25.961 5.991 1.087 -0.873 H13 8CF 40 8CF H14 H14 H 0 1 N N N 32.308 5.964 25.558 5.956 1.156 0.905 H14 8CF 41 8CF H15 H15 H 0 1 N N N 30.554 4.530 24.920 7.228 -0.970 1.012 H15 8CF 42 8CF H16 H16 H 0 1 N N N 30.389 3.956 26.614 7.263 -1.039 -0.766 H16 8CF 43 8CF H17 H17 H 0 1 N N N 30.051 5.674 26.211 8.122 0.263 0.091 H17 8CF 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 8CF C23 O22 SING N N 1 8CF O20 C16 SING N N 2 8CF O22 C11 SING N N 3 8CF C16 C17 DOUB Y N 4 8CF C16 C15 SING Y N 5 8CF CL1 C15 SING N N 6 8CF C17 C18 SING Y N 7 8CF C10 C11 DOUB Y N 8 8CF C10 C09 SING Y N 9 8CF C15 C14 DOUB Y N 10 8CF C11 C12 SING Y N 11 8CF C09 C07 DOUB Y N 12 8CF C18 O19 SING N N 13 8CF C18 C06 DOUB Y N 14 8CF C14 C06 SING Y N 15 8CF C12 C13 DOUB Y N 16 8CF C06 C05 SING N N 17 8CF C07 C13 SING Y N 18 8CF C07 C04 SING N N 19 8CF C27 C25 SING N N 20 8CF C05 C04 SING Y N 21 8CF C05 N01 DOUB Y N 22 8CF C04 C03 DOUB Y N 23 8CF C25 C24 SING N N 24 8CF N01 O02 SING Y N 25 8CF C03 O02 SING Y N 26 8CF C03 N08 SING N N 27 8CF C24 N08 SING N N 28 8CF C24 O26 DOUB N N 29 8CF N08 H1 SING N N 30 8CF C09 H2 SING N N 31 8CF C10 H3 SING N N 32 8CF C13 H4 SING N N 33 8CF C12 H5 SING N N 34 8CF C14 H6 SING N N 35 8CF C17 H7 SING N N 36 8CF O19 H8 SING N N 37 8CF O20 H9 SING N N 38 8CF C23 H10 SING N N 39 8CF C23 H11 SING N N 40 8CF C23 H12 SING N N 41 8CF C25 H13 SING N N 42 8CF C25 H14 SING N N 43 8CF C27 H15 SING N N 44 8CF C27 H16 SING N N 45 8CF C27 H17 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 8CF InChI InChI 1.03 "InChI=1S/C19H17ClN2O5/c1-3-16(25)21-19-17(10-4-6-11(26-2)7-5-10)18(22-27-19)12-8-13(20)15(24)9-14(12)23/h4-9,23-24H,3H2,1-2H3,(H,21,25)" 8CF InChIKey InChI 1.03 TWSMBEWMAUAXGL-UHFFFAOYSA-N 8CF SMILES_CANONICAL CACTVS 3.385 "CCC(=O)Nc1onc(c2cc(Cl)c(O)cc2O)c1c3ccc(OC)cc3" 8CF SMILES CACTVS 3.385 "CCC(=O)Nc1onc(c2cc(Cl)c(O)cc2O)c1c3ccc(OC)cc3" 8CF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1c(c(no1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC" 8CF SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1c(c(no1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC" # 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 8CF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]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 8CF "Create component" 2017-06-10 PDBJ 8CF "Initial release" 2018-06-20 RCSB #