data_8CR
# 
_chem_comp.id                                    8CR 
_chem_comp.name                                  "N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2,2-dimethyl-propanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H21 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                        416.855 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8CR 
_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        5XR5 
_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 
8CR CAW C1  C  0 1 N N N 3.686  -6.649  -22.214 -0.460 -5.813 -0.827 CAW 8CR 1  
8CR OAV O1  O  0 1 N N N 3.882  -6.998  -23.476 -0.826 -4.994 0.285  OAV 8CR 2  
8CR CAK C2  C  0 1 Y N N 2.901  -7.529  -24.234 -0.478 -3.681 0.225  CAK 8CR 3  
8CR CAL C3  C  0 1 Y N N 3.208  -8.010  -25.470 0.197  -3.194 -0.885 CAL 8CR 4  
8CR CAM C4  C  0 1 Y N N 2.216  -8.556  -26.260 0.547  -1.861 -0.951 CAM 8CR 5  
8CR CAJ C5  C  0 1 Y N N 1.615  -7.592  -23.822 -0.804 -2.831 1.273  CAJ 8CR 6  
8CR CAI C6  C  0 1 Y N N 0.644  -8.145  -24.600 -0.452 -1.498 1.215  CAI 8CR 7  
8CR CAG C7  C  0 1 Y N N 0.903  -8.591  -25.868 0.221  -1.004 0.099  CAG 8CR 8  
8CR CAD C8  C  0 1 Y N N -0.055 -9.288  -26.793 0.596  0.429  0.032  CAD 8CR 9  
8CR CAC C9  C  0 1 Y N N -0.380 -9.101  -28.096 1.862  0.992  0.008  CAC 8CR 10 
8CR NAH N1  N  0 1 N N N -0.016 -8.200  -29.091 3.071  0.318  0.047  NAH 8CR 11 
8CR CAX C10 C  0 1 N N N 0.728  -7.079  -28.940 4.229  1.008  0.016  CAX 8CR 12 
8CR OAY O2  O  0 1 N N N 0.406  -6.472  -27.933 4.211  2.219  -0.046 OAY 8CR 13 
8CR CAZ C11 C  0 1 N N N 1.197  -6.246  -30.030 5.545  0.275  0.059  CAZ 8CR 14 
8CR CBB C12 C  0 1 N N N 2.602  -6.676  -29.886 6.693  1.285  0.012  CBB 8CR 15 
8CR CBC C13 C  0 1 N N N 0.873  -6.747  -31.389 5.634  -0.538 1.352  CBC 8CR 16 
8CR CBA C14 C  0 1 N N N 1.213  -4.799  -29.848 5.643  -0.666 -1.143 CBA 8CR 17 
8CR OAB O3  O  0 1 Y N N -1.187 -9.974  -28.464 1.682  2.319  -0.062 OAB 8CR 18 
8CR NAA N2  N  0 1 Y N N -1.440 -10.814 -27.422 0.520  2.641  -0.083 NAA 8CR 19 
8CR CAE C15 C  0 1 Y N N -0.773 -10.428 -26.443 -0.286 1.607  -0.033 CAE 8CR 20 
8CR CAF C16 C  0 1 Y N N -0.783 -11.138 -25.140 -1.768 1.621  -0.045 CAF 8CR 21 
8CR CAN C17 C  0 1 Y N N 0.414  -11.611 -24.643 -2.479 0.423  0.007  CAN 8CR 22 
8CR CAO C18 C  0 1 Y N N 0.433  -12.291 -23.473 -3.858 0.439  -0.004 CAO 8CR 23 
8CR CL1 CL1 CL 0 0 N N N 1.894  -12.932 -22.843 -4.742 -1.054 0.062  CL1 8CR 24 
8CR CAP C19 C  0 1 Y N N -0.700 -12.524 -22.785 -4.542 1.648  -0.068 CAP 8CR 25 
8CR OAT O4  O  0 1 N N N -0.674 -13.162 -21.603 -5.900 1.657  -0.078 OAT 8CR 26 
8CR CAQ C20 C  0 1 Y N N -1.899 -12.087 -23.305 -3.842 2.844  -0.121 CAQ 8CR 27 
8CR CAR C21 C  0 1 Y N N -1.927 -11.416 -24.480 -2.457 2.837  -0.105 CAR 8CR 28 
8CR OAS O5  O  0 1 N N N -3.092 -10.996 -24.995 -1.771 4.008  -0.151 OAS 8CR 29 
8CR H1  H1  H  0 1 N N N 4.619  -6.242  -21.797 -0.797 -6.835 -0.652 H1  8CR 30 
8CR H2  H2  H  0 1 N N N 2.897  -5.884  -22.164 -0.928 -5.427 -1.733 H2  8CR 31 
8CR H3  H3  H  0 1 N N N 3.379  -7.531  -21.633 0.623  -5.803 -0.945 H3  8CR 32 
8CR H4  H4  H  0 1 N N N 4.225  -7.965  -25.832 0.449  -3.859 -1.698 H4  8CR 33 
8CR H5  H5  H  0 1 N N N 2.484  -8.970  -27.221 1.073  -1.482 -1.815 H5  8CR 34 
8CR H6  H6  H  0 1 N N N 1.352  -7.194  -22.853 -1.333 -3.213 2.133  H6  8CR 35 
8CR H7  H7  H  0 1 N N N -0.358 -8.234  -24.206 -0.706 -0.837 2.031  H7  8CR 36 
8CR H8  H8  H  0 1 N N N -0.338 -8.402  -30.016 3.086  -0.651 0.097  H8  8CR 37 
8CR H9  H9  H  0 1 N N N 2.982  -6.365  -28.902 6.629  1.865  -0.909 H9  8CR 38 
8CR H10 H10 H  0 1 N N N 2.661  -7.771  -29.972 6.622  1.956  0.868  H10 8CR 39 
8CR H11 H11 H  0 1 N N N 3.210  -6.213  -30.677 7.645  0.755  0.043  H11 8CR 40 
8CR H12 H12 H  0 1 N N N -0.168 -6.492  -31.636 5.563  0.132  2.209  H12 8CR 41 
8CR H13 H13 H  0 1 N N N 1.548  -6.281  -32.122 4.816  -1.258 1.386  H13 8CR 42 
8CR H14 H14 H  0 1 N N N 0.999  -7.839  -31.417 6.585  -1.068 1.383  H14 8CR 43 
8CR H15 H15 H  0 1 N N N 1.465  -4.563  -28.804 6.595  -1.196 -1.112 H15 8CR 44 
8CR H16 H16 H  0 1 N N N 1.965  -4.354  -30.516 4.825  -1.386 -1.109 H16 8CR 45 
8CR H17 H17 H  0 1 N N N 0.221  -4.388  -30.087 5.580  -0.087 -2.064 H17 8CR 46 
8CR H18 H18 H  0 1 N N N 1.332  -11.439 -25.185 -1.950 -0.517 0.057  H18 8CR 47 
8CR H19 H19 H  0 1 N N N -1.558 -13.238 -21.264 -6.300 1.703  0.802  H19 8CR 48 
8CR H20 H20 H  0 1 N N N -2.819 -12.281 -22.773 -4.377 3.781  -0.170 H20 8CR 49 
8CR H21 H21 H  0 1 N N N -3.805 -11.263 -24.426 -1.565 4.308  -1.047 H21 8CR 50 
# 
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 
8CR CBC CAZ SING N N 1  
8CR CAZ CBB SING N N 2  
8CR CAZ CBA SING N N 3  
8CR CAZ CAX SING N N 4  
8CR NAH CAX SING N N 5  
8CR NAH CAC SING N N 6  
8CR CAX OAY DOUB N N 7  
8CR OAB CAC SING Y N 8  
8CR OAB NAA SING Y N 9  
8CR CAC CAD DOUB Y N 10 
8CR NAA CAE DOUB Y N 11 
8CR CAD CAE SING Y N 12 
8CR CAD CAG SING N N 13 
8CR CAE CAF SING N N 14 
8CR CAM CAG DOUB Y N 15 
8CR CAM CAL SING Y N 16 
8CR CAG CAI SING Y N 17 
8CR CAL CAK DOUB Y N 18 
8CR CAF CAN DOUB Y N 19 
8CR CAF CAR SING Y N 20 
8CR OAS CAR SING N N 21 
8CR CAN CAO SING Y N 22 
8CR CAI CAJ DOUB Y N 23 
8CR CAR CAQ DOUB Y N 24 
8CR CAK CAJ SING Y N 25 
8CR CAK OAV SING N N 26 
8CR OAV CAW SING N N 27 
8CR CAO CL1 SING N N 28 
8CR CAO CAP DOUB Y N 29 
8CR CAQ CAP SING Y N 30 
8CR CAP OAT SING N N 31 
8CR CAW H1  SING N N 32 
8CR CAW H2  SING N N 33 
8CR CAW H3  SING N N 34 
8CR CAL H4  SING N N 35 
8CR CAM H5  SING N N 36 
8CR CAJ H6  SING N N 37 
8CR CAI H7  SING N N 38 
8CR NAH H8  SING N N 39 
8CR CBB H9  SING N N 40 
8CR CBB H10 SING N N 41 
8CR CBB H11 SING N N 42 
8CR CBC H12 SING N N 43 
8CR CBC H13 SING N N 44 
8CR CBC H14 SING N N 45 
8CR CBA H15 SING N N 46 
8CR CBA H16 SING N N 47 
8CR CBA H17 SING N N 48 
8CR CAN H18 SING N N 49 
8CR OAT H19 SING N N 50 
8CR CAQ H20 SING N N 51 
8CR OAS H21 SING N N 52 
# 
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 
8CR InChI            InChI                1.03  "InChI=1S/C21H21ClN2O5/c1-21(2,3)20(27)23-19-17(11-5-7-12(28-4)8-6-11)18(24-29-19)13-9-14(22)16(26)10-15(13)25/h5-10,25-26H,1-4H3,(H,23,27)" 
8CR InChIKey         InChI                1.03  DXGLAMIYOFRRGF-UHFFFAOYSA-N                                                                                                                  
8CR SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)c2c(NC(=O)C(C)(C)C)onc2c3cc(Cl)c(O)cc3O"                                                                                        
8CR SMILES           CACTVS               3.385 "COc1ccc(cc1)c2c(NC(=O)C(C)(C)C)onc2c3cc(Cl)c(O)cc3O"                                                                                        
8CR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)C(=O)Nc1c(c(no1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC"                                                                                      
8CR SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C)(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 
8CR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2,2-dimethyl-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 
8CR "Create component" 2017-06-10 PDBJ 
8CR "Initial release"  2018-06-20 RCSB 
# 
