data_8CO # _chem_comp.id 8CO _chem_comp.name "N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-methyl-propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 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 402.828 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8CO _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 5XQE _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 8CO C10 C1 C 0 1 Y N N 1.697 37.703 -23.557 -0.641 -2.847 -1.235 C10 8CO 1 8CO C13 C2 C 0 1 Y N N 2.610 36.799 -26.050 0.665 -1.901 1.025 C13 8CO 2 8CO C15 C3 C 0 1 Y N N 0.735 32.972 -23.488 -3.650 0.512 -0.045 C15 8CO 3 8CO C17 C4 C 0 1 Y N N -1.670 33.146 -23.360 -3.572 2.915 0.057 C17 8CO 4 8CO C24 C5 C 0 1 N N N 0.805 38.904 -28.096 4.447 0.865 0.129 C24 8CO 5 8CO C28 C6 C 0 1 N N N 3.065 39.724 -28.765 5.839 -0.726 -1.167 C28 8CO 6 8CO N01 N1 N 0 1 Y N N -1.161 34.677 -27.673 0.782 2.597 0.134 N01 8CO 7 8CO O02 O1 O 0 1 Y N N -0.850 35.636 -28.560 1.936 2.244 0.141 O02 8CO 8 8CO C03 C7 C 0 1 Y N N 0.017 36.490 -28.079 2.081 0.911 0.085 C03 8CO 9 8CO C04 C8 C 0 1 Y N N 0.319 36.073 -26.726 0.801 0.382 0.036 C04 8CO 10 8CO C05 C9 C 0 1 Y N N -0.484 34.866 -26.532 -0.050 1.584 0.073 C05 8CO 11 8CO C06 C10 C 0 1 Y N N -0.474 34.073 -25.241 -1.531 1.638 0.046 C06 8CO 12 8CO C07 C11 C 0 1 Y N N 1.266 36.694 -25.721 0.391 -1.040 -0.036 C07 8CO 13 8CO N08 N2 N 0 1 N N N 0.642 37.617 -28.735 3.273 0.206 0.076 N08 8CO 14 8CO C09 C12 C 0 1 Y N N 0.795 37.144 -24.479 -0.266 -1.521 -1.168 C09 8CO 15 8CO C11 C13 C 0 1 Y N N 3.049 37.817 -23.896 -0.371 -3.700 -0.174 C11 8CO 16 8CO C12 C14 C 0 1 Y N N 3.499 37.362 -25.133 0.282 -3.225 0.955 C12 8CO 17 8CO C14 C15 C 0 1 Y N N 0.741 33.663 -24.698 -2.272 0.459 -0.021 C14 8CO 18 8CO C16 C16 C 0 1 Y N N -0.458 32.712 -22.823 -4.303 1.738 -0.009 C16 8CO 19 8CO C18 C17 C 0 1 Y N N -1.672 33.836 -24.574 -2.189 2.872 0.088 C18 8CO 20 8CO O19 O2 O 0 1 N N N -2.854 34.219 -25.160 -1.472 4.024 0.153 O19 8CO 21 8CO O20 O3 O 0 1 N N N -0.436 32.066 -21.611 -5.660 1.784 -0.039 O20 8CO 22 8CO CL1 CL1 CL 0 0 N N N 2.213 32.352 -22.832 -4.571 -0.957 -0.128 CL1 8CO 23 8CO O22 O4 O 0 1 N N N 3.991 38.367 -23.007 -0.747 -5.005 -0.240 O22 8CO 24 8CO C23 C18 C 0 1 N N N 3.573 38.923 -21.807 -0.438 -5.827 0.887 C23 8CO 25 8CO C25 C19 C 0 1 N N N 1.590 39.964 -28.839 5.744 0.097 0.119 C25 8CO 26 8CO O26 O5 O 0 1 N N N 0.270 39.159 -27.022 4.460 2.077 0.183 O26 8CO 27 8CO C27 C20 C 0 1 N N N 1.208 41.363 -28.457 6.917 1.077 0.186 C27 8CO 28 8CO H1 H1 H 0 1 N N N 1.348 38.042 -22.593 -1.150 -3.220 -2.111 H1 8CO 29 8CO H2 H2 H 0 1 N N N 2.965 36.448 -27.008 1.174 -1.532 1.904 H2 8CO 30 8CO H3 H3 H 0 1 N N N -2.597 32.950 -22.842 -4.083 3.867 0.085 H3 8CO 31 8CO H4 H4 H 0 1 N N N 3.283 38.686 -29.055 5.806 -0.060 -2.028 H4 8CO 32 8CO H5 H5 H 0 1 N N N 3.583 40.412 -29.449 6.777 -1.282 -1.173 H5 8CO 33 8CO H6 H6 H 0 1 N N N 3.414 39.898 -27.736 5.003 -1.424 -1.214 H6 8CO 34 8CO H7 H7 H 0 1 N N N 0.976 37.501 -29.671 3.262 -0.763 0.033 H7 8CO 35 8CO H8 H8 H 0 1 N N N -0.253 37.062 -24.233 -0.480 -0.857 -1.992 H8 8CO 36 8CO H9 H9 H 0 1 N N N 4.546 37.446 -25.385 0.495 -3.892 1.776 H9 8CO 37 8CO H10 H10 H 0 1 N N N 1.670 33.877 -25.205 -1.767 -0.496 -0.053 H10 8CO 38 8CO H11 H11 H 0 1 N N N -3.579 33.993 -24.589 -1.248 4.396 -0.711 H11 8CO 39 8CO H12 H12 H 0 1 N N N -1.324 31.965 -21.289 -6.074 1.761 0.834 H12 8CO 40 8CO H13 H13 H 0 1 N N N 4.446 39.298 -21.252 0.641 -5.841 1.041 H13 8CO 41 8CO H14 H14 H 0 1 N N N 2.882 39.755 -22.009 -0.927 -5.426 1.774 H14 8CO 42 8CO H15 H15 H 0 1 N N N 3.059 38.157 -21.208 -0.792 -6.842 0.704 H15 8CO 43 8CO H16 H16 H 0 1 N N N 1.316 39.853 -29.899 5.778 -0.569 0.981 H16 8CO 44 8CO H17 H17 H 0 1 N N N 0.117 41.479 -28.530 6.884 1.743 -0.676 H17 8CO 45 8CO H18 H18 H 0 1 N N N 1.529 41.561 -27.424 6.849 1.664 1.102 H18 8CO 46 8CO H19 H19 H 0 1 N N N 1.699 42.075 -29.137 7.855 0.521 0.179 H19 8CO 47 # 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 8CO C25 C28 SING N N 1 8CO C25 C27 SING N N 2 8CO C25 C24 SING N N 3 8CO N08 C24 SING N N 4 8CO N08 C03 SING N N 5 8CO O02 C03 SING Y N 6 8CO O02 N01 SING Y N 7 8CO C24 O26 DOUB N N 8 8CO C03 C04 DOUB Y N 9 8CO N01 C05 DOUB Y N 10 8CO C04 C05 SING Y N 11 8CO C04 C07 SING N N 12 8CO C05 C06 SING N N 13 8CO C13 C07 DOUB Y N 14 8CO C13 C12 SING Y N 15 8CO C07 C09 SING Y N 16 8CO C06 C14 DOUB Y N 17 8CO C06 C18 SING Y N 18 8CO O19 C18 SING N N 19 8CO C12 C11 DOUB Y N 20 8CO C14 C15 SING Y N 21 8CO C18 C17 DOUB Y N 22 8CO C09 C10 DOUB Y N 23 8CO C11 C10 SING Y N 24 8CO C11 O22 SING N N 25 8CO C15 CL1 SING N N 26 8CO C15 C16 DOUB Y N 27 8CO C17 C16 SING Y N 28 8CO O22 C23 SING N N 29 8CO C16 O20 SING N N 30 8CO C10 H1 SING N N 31 8CO C13 H2 SING N N 32 8CO C17 H3 SING N N 33 8CO C28 H4 SING N N 34 8CO C28 H5 SING N N 35 8CO C28 H6 SING N N 36 8CO N08 H7 SING N N 37 8CO C09 H8 SING N N 38 8CO C12 H9 SING N N 39 8CO C14 H10 SING N N 40 8CO O19 H11 SING N N 41 8CO O20 H12 SING N N 42 8CO C23 H13 SING N N 43 8CO C23 H14 SING N N 44 8CO C23 H15 SING N N 45 8CO C25 H16 SING N N 46 8CO C27 H17 SING N N 47 8CO C27 H18 SING N N 48 8CO C27 H19 SING N N 49 # 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 8CO InChI InChI 1.03 "InChI=1S/C20H19ClN2O5/c1-10(2)19(26)22-20-17(11-4-6-12(27-3)7-5-11)18(23-28-20)13-8-14(21)16(25)9-15(13)24/h4-10,24-25H,1-3H3,(H,22,26)" 8CO InChIKey InChI 1.03 QKMQJLLMNRRTJB-UHFFFAOYSA-N 8CO SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)c2c(NC(=O)C(C)C)onc2c3cc(Cl)c(O)cc3O" 8CO SMILES CACTVS 3.385 "COc1ccc(cc1)c2c(NC(=O)C(C)C)onc2c3cc(Cl)c(O)cc3O" 8CO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C(=O)Nc1c(c(no1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC" 8CO SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C(=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 8CO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-methyl-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 8CO "Create component" 2017-06-10 PDBJ 8CO "Initial release" 2018-06-20 RCSB #