data_JX1
# 
_chem_comp.id                                    JX1 
_chem_comp.name                                  "N-[4-(4-methoxyphenyl)-3-[5-(8-methylquinolin-5-yl)-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-5-yl]ethanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H23 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-06-15 
_chem_comp.pdbx_modified_date                    2018-06-29 
_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                        481.499 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JX1 
_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        5XRE 
_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 
JX1 CAW C1  C 0 1 N N N -29.678 6.370  21.938 -0.163 -5.537 -0.251 CAW JX1 1  
JX1 OAV O1  O 0 1 N N N -29.374 6.473  23.281 -0.030 -4.556 -1.282 OAV JX1 2  
JX1 CAK C2  C 0 1 Y N N -30.293 7.026  24.142 0.636  -3.414 -0.965 CAK JX1 3  
JX1 CAL C3  C 0 1 Y N N -31.579 7.259  23.727 1.154  -3.246 0.311  CAL JX1 4  
JX1 CAM C4  C 0 1 Y N N -32.500 7.818  24.610 1.829  -2.088 0.636  CAM JX1 5  
JX1 CAJ C5  C 0 1 Y N N -29.895 7.348  25.428 0.800  -2.421 -1.921 CAJ JX1 6  
JX1 CAI C6  C 0 1 Y N N -30.822 7.940  26.309 1.475  -1.261 -1.603 CAI JX1 7  
JX1 CAG C7  C 0 1 Y N N -32.111 8.154  25.907 1.992  -1.086 -0.320 CAG JX1 8  
JX1 CAD C8  C 0 1 Y N N -33.110 8.791  26.908 2.716  0.160  0.026  CAD JX1 9  
JX1 CAC C9  C 0 1 Y N N -33.435 8.294  28.192 4.057  0.322  0.340  CAC JX1 10 
JX1 NAH N1  N 0 1 N N N -32.996 7.154  28.914 5.022  -0.669 0.397  NAH JX1 11 
JX1 CAX C10 C 0 1 N N N -32.821 5.905  28.618 6.293  -0.355 0.718  CAX JX1 12 
JX1 CAZ C11 C 0 1 N N N -31.882 5.005  29.514 7.344  -1.433 0.780  CAZ JX1 13 
JX1 OAY O2  O 0 1 N N N -32.952 5.681  27.484 6.590  0.796  0.957  OAY JX1 14 
JX1 OAB O3  O 0 1 Y N N -34.307 9.154  28.745 4.232  1.631  0.576  OAB JX1 15 
JX1 NAA N2  N 0 1 Y N N -34.588 10.215 27.855 3.219  2.275  0.456  NAA JX1 16 
JX1 CAE C12 C 0 1 Y N N -33.837 9.980  26.752 2.192  1.533  0.116  CAE JX1 17 
JX1 CAF C13 C 0 1 Y N N -33.782 10.863 25.512 0.800  1.981  -0.125 CAF JX1 18 
JX1 CAN C14 C 0 1 Y N N -32.530 11.371 25.168 -0.263 1.288  0.445  CAN JX1 19 
JX1 CAR C15 C 0 1 Y N N -34.881 11.151 24.745 0.553  3.107  -0.920 CAR JX1 20 
JX1 OAS O4  O 0 1 N N N -36.146 10.665 25.143 1.591  3.788  -1.472 OAS JX1 21 
JX1 CAQ C16 C 0 1 Y N N -34.746 11.964 23.569 -0.748 3.527  -1.145 CAQ JX1 22 
JX1 CAP C17 C 0 1 Y N N -33.495 12.450 23.228 -1.808 2.836  -0.585 CAP JX1 23 
JX1 OAT O5  O 0 1 N N N -33.316 13.185 22.125 -3.082 3.251  -0.808 OAT JX1 24 
JX1 CAO C18 C 0 1 Y N N -32.379 12.116 24.015 -1.569 1.712  0.217  CAO JX1 25 
JX1 CAU C19 C 0 1 Y N N -30.981 12.695 23.917 -2.703 0.974  0.816  CAU JX1 26 
JX1 CBE C20 C 0 1 Y N N -29.746 11.993 23.903 -3.628 0.292  -0.009 CBE JX1 27 
JX1 CBF C21 C 0 1 Y N N -29.737 10.577 23.755 -3.501 0.294  -1.407 CBF JX1 28 
JX1 CBG C22 C 0 1 Y N N -28.477 9.930  23.685 -4.432 -0.387 -2.141 CBG JX1 29 
JX1 CBH C23 C 0 1 Y N N -27.354 10.704 23.752 -5.469 -1.056 -1.498 CBH JX1 30 
JX1 NBI N3  N 0 1 Y N N -27.376 12.055 23.897 -5.584 -1.056 -0.191 NBI JX1 31 
JX1 CBD C24 C 0 1 Y N N -28.581 12.706 23.972 -4.707 -0.409 0.583  CBD JX1 32 
JX1 CBA C25 C 0 1 Y N N -28.584 14.119 24.116 -4.838 -0.414 1.983  CBA JX1 33 
JX1 CBJ C26 C 0 1 N N N -27.279 14.891 24.192 -5.979 -1.155 2.629  CBJ JX1 34 
JX1 CBB C27 C 0 1 Y N N -29.777 14.806 24.192 -3.934 0.250  2.757  CBB JX1 35 
JX1 CBC C28 C 0 1 Y N N -30.992 14.048 24.115 -2.867 0.937  2.191  CBC JX1 36 
JX1 H1  H1  H 0 1 N N N -28.834 5.907  21.405 0.826  -5.856 0.077  H1  JX1 37 
JX1 H2  H2  H 0 1 N N N -30.576 5.748  21.812 -0.704 -5.107 0.592  H2  JX1 38 
JX1 H3  H3  H 0 1 N N N -29.866 7.373  21.527 -0.713 -6.396 -0.636 H3  JX1 39 
JX1 H4  H4  H 0 1 N N N -31.877 7.010  22.719 1.028  -4.023 1.051  H4  JX1 40 
JX1 H5  H5  H 0 1 N N N -33.517 7.992  24.290 2.231  -1.958 1.630  H5  JX1 41 
JX1 H6  H6  H 0 1 N N N -28.885 7.148  25.753 0.400  -2.557 -2.915 H6  JX1 42 
JX1 H7  H7  H 0 1 N N N -30.513 8.225  27.304 1.603  -0.489 -2.347 H7  JX1 43 
JX1 H8  H8  H 0 1 N N N -32.771 7.362  29.866 4.784  -1.590 0.205  H8  JX1 44 
JX1 H9  H9  H 0 1 N N N -31.434 4.213  28.896 6.892  -2.395 0.537  H9  JX1 45 
JX1 H10 H10 H 0 1 N N N -31.085 5.626  29.949 8.135  -1.212 0.064  H10 JX1 46 
JX1 H11 H11 H 0 1 N N N -32.473 4.549  30.322 7.764  -1.473 1.785  H11 JX1 47 
JX1 H12 H12 H 0 1 N N N -31.678 11.182 25.804 -0.075 0.421  1.062  H12 JX1 48 
JX1 H13 H13 H 0 1 N N N -36.053 10.149 25.935 1.848  3.470  -2.348 H13 JX1 49 
JX1 H14 H14 H 0 1 N N N -35.608 12.193 22.959 -0.935 4.396  -1.760 H14 JX1 50 
JX1 H15 H15 H 0 1 N N N -32.401 13.429 22.052 -3.493 2.855  -1.589 H15 JX1 51 
JX1 H16 H16 H 0 1 N N N -30.658 10.015 23.698 -2.690 0.820  -1.889 H16 JX1 52 
JX1 H17 H17 H 0 1 N N N -28.408 8.857  23.582 -4.363 -0.405 -3.219 H17 JX1 53 
JX1 H18 H18 H 0 1 N N N -26.394 10.215 23.686 -6.198 -1.590 -2.090 H18 JX1 54 
JX1 H19 H19 H 0 1 N N N -26.966 15.184 23.179 -5.676 -2.181 2.836  H19 JX1 55 
JX1 H20 H20 H 0 1 N N N -27.421 15.792 24.807 -6.252 -0.661 3.562  H20 JX1 56 
JX1 H21 H21 H 0 1 N N N -26.504 14.256 24.646 -6.837 -1.159 1.957  H21 JX1 57 
JX1 H22 H22 H 0 1 N N N -29.796 15.880 24.306 -4.047 0.238  3.831  H22 JX1 58 
JX1 H23 H23 H 0 1 N N N -31.939 14.558 24.216 -2.162 1.451  2.828  H23 JX1 59 
# 
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 
JX1 CAW OAV SING N N 1  
JX1 OAT CAP SING N N 2  
JX1 CAP CAQ DOUB Y N 3  
JX1 CAP CAO SING Y N 4  
JX1 OAV CAK SING N N 5  
JX1 CAQ CAR SING Y N 6  
JX1 CBG CBH DOUB Y N 7  
JX1 CBG CBF SING Y N 8  
JX1 CAL CAK DOUB Y N 9  
JX1 CAL CAM SING Y N 10 
JX1 CBH NBI SING Y N 11 
JX1 CBF CBE DOUB Y N 12 
JX1 NBI CBD DOUB Y N 13 
JX1 CBE CAU SING Y N 14 
JX1 CBE CBD SING Y N 15 
JX1 CAU CAO SING N N 16 
JX1 CAU CBC DOUB Y N 17 
JX1 CBD CBA SING Y N 18 
JX1 CAO CAN DOUB Y N 19 
JX1 CBC CBB SING Y N 20 
JX1 CBA CBB DOUB Y N 21 
JX1 CBA CBJ SING N N 22 
JX1 CAK CAJ SING Y N 23 
JX1 CAM CAG DOUB Y N 24 
JX1 CAR OAS SING N N 25 
JX1 CAR CAF DOUB Y N 26 
JX1 CAN CAF SING Y N 27 
JX1 CAJ CAI DOUB Y N 28 
JX1 CAF CAE SING N N 29 
JX1 CAG CAI SING Y N 30 
JX1 CAG CAD SING N N 31 
JX1 CAE CAD SING Y N 32 
JX1 CAE NAA DOUB Y N 33 
JX1 CAD CAC DOUB Y N 34 
JX1 OAY CAX DOUB N N 35 
JX1 NAA OAB SING Y N 36 
JX1 CAC OAB SING Y N 37 
JX1 CAC NAH SING N N 38 
JX1 CAX NAH SING N N 39 
JX1 CAX CAZ SING N N 40 
JX1 CAW H1  SING N N 41 
JX1 CAW H2  SING N N 42 
JX1 CAW H3  SING N N 43 
JX1 CAL H4  SING N N 44 
JX1 CAM H5  SING N N 45 
JX1 CAJ H6  SING N N 46 
JX1 CAI H7  SING N N 47 
JX1 NAH H8  SING N N 48 
JX1 CAZ H9  SING N N 49 
JX1 CAZ H10 SING N N 50 
JX1 CAZ H11 SING N N 51 
JX1 CAN H12 SING N N 52 
JX1 OAS H13 SING N N 53 
JX1 CAQ H14 SING N N 54 
JX1 OAT H15 SING N N 55 
JX1 CBF H16 SING N N 56 
JX1 CBG H17 SING N N 57 
JX1 CBH H18 SING N N 58 
JX1 CBJ H19 SING N N 59 
JX1 CBJ H20 SING N N 60 
JX1 CBJ H21 SING N N 61 
JX1 CBB H22 SING N N 62 
JX1 CBC H23 SING N N 63 
# 
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 
JX1 InChI            InChI                1.03  "InChI=1S/C28H23N3O5/c1-15-6-11-19(20-5-4-12-29-26(15)20)21-13-22(24(34)14-23(21)33)27-25(28(36-31-27)30-16(2)32)17-7-9-18(35-3)10-8-17/h4-14,33-34H,1-3H3,(H,30,32)" 
JX1 InChIKey         InChI                1.03  KKYMWBFTVXNUET-UHFFFAOYSA-N                                                                                                                                           
JX1 SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)c2c(NC(C)=O)onc2c3cc(c(O)cc3O)c4ccc(C)c5ncccc45"                                                                                                         
JX1 SMILES           CACTVS               3.385 "COc1ccc(cc1)c2c(NC(C)=O)onc2c3cc(c(O)cc3O)c4ccc(C)c5ncccc45"                                                                                                         
JX1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c2c1nccc2)c3cc(c(cc3O)O)c4c(c(on4)NC(=O)C)c5ccc(cc5)OC"                                                                                                       
JX1 SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c2c1nccc2)c3cc(c(cc3O)O)c4c(c(on4)NC(=O)C)c5ccc(cc5)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 
JX1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-(4-methoxyphenyl)-3-[5-(8-methylquinolin-5-yl)-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-5-yl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JX1 "Create component" 2017-06-15 PDBJ 
JX1 "Initial release"  2018-07-04 RCSB 
# 
