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 
# 
