data_XGN
# 
_chem_comp.id                                    XGN 
_chem_comp.name                                  "5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-4-[(2-morpholin-4-yl-2-oxidanylidene-ethyl)amino]pyridin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H34 F N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-11-02 
_chem_comp.pdbx_modified_date                    2024-01-19 
_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                        523.596 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XGN 
_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        8WXY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
XGN CBI C1  C 0 1 N N N N N N -17.976 13.508 -19.065 -5.556 0.865  -1.753 CBI XGN 1  
XGN CBJ C2  C 0 1 N N N N N N -16.910 13.617 -20.108 -6.978 0.580  -1.258 CBJ XGN 2  
XGN OBK O1  O 0 1 N N N N N N -17.227 14.822 -20.870 -7.498 -0.557 -1.951 OBK XGN 3  
XGN CBL C3  C 0 1 N N N N N N -17.373 16.075 -20.092 -6.772 -1.766 -1.719 CBL XGN 4  
XGN CBM C4  C 0 1 N N N N N N -18.615 15.979 -19.200 -5.339 -1.601 -2.238 CBM XGN 5  
XGN NBF N1  N 0 1 N N N N N N -19.075 14.547 -19.203 -4.771 -0.375 -1.653 NBF XGN 6  
XGN C   C5  C 0 1 N N N N N N -20.369 14.127 -19.329 -3.568 -0.390 -1.045 C   XGN 7  
XGN O   O2  O 0 1 N N N N N N -20.679 12.935 -19.329 -2.937 -1.423 -0.973 O   XGN 8  
XGN CA  C6  C 0 1 N N N N N N -21.489 15.152 -19.447 -3.008 0.878  -0.453 CA  XGN 9  
XGN N   N2  N 0 1 N N N N N N -22.566 14.580 -18.604 -1.700 0.600  0.145  N   XGN 10 
XGN CAV C7  C 0 1 N N N N N N -23.684 13.930 -19.008 -0.988 1.618  0.753  CAV XGN 11 
XGN CAW C8  C 0 1 N N N N N N -23.766 13.208 -20.210 -1.502 2.901  0.808  CAW XGN 12 
XGN CAX C9  C 0 1 N N N N N N -24.942 12.524 -20.580 -0.758 3.909  1.429  CAX XGN 13 
XGN OBA O3  O 0 1 N N N N N N -25.036 11.865 -21.636 -1.203 5.045  1.484  OBA XGN 14 
XGN NAY N3  N 0 1 N N N N N N -25.999 12.562 -19.752 0.443  3.635  1.968  NAY XGN 15 
XGN CBC C10 C 0 1 N N N N N N -27.243 11.833 -20.126 1.203  4.708  2.614  CBC XGN 16 
XGN CAZ C11 C 0 1 N N N N N N -25.941 13.257 -18.545 0.966  2.382  1.925  CAZ XGN 17 
XGN CAU C12 C 0 1 N N N N N N -24.799 13.955 -18.145 0.281  1.363  1.337  CAU XGN 18 
XGN CAA C13 C 0 1 Y N N N N N -24.918 14.646 -16.919 0.859  -0.003 1.302  CAA XGN 19 
XGN CAF C14 C 0 1 Y N N N N N -25.990 15.533 -16.784 0.364  -0.993 2.147  CAF XGN 20 
XGN CAE C15 C 0 1 Y N N N N N -26.270 16.252 -15.610 0.906  -2.263 2.110  CAE XGN 21 
XGN CAH C16 C 0 1 N N N N N N -27.408 17.116 -15.588 0.369  -3.335 3.024  CAH XGN 22 
XGN CAI C17 C 0 1 N N N N N N -26.888 18.523 -15.837 -0.771 -4.077 2.325  CAI XGN 23 
XGN CAJ C18 C 0 1 N N N N N N -28.108 17.104 -14.206 1.488  -4.322 3.364  CAJ XGN 24 
XGN OAK O4  O 0 1 N N N N N N -28.411 16.749 -16.647 -0.119 -2.735 4.226  OAK XGN 25 
XGN CAD C19 C 0 1 Y N N N N N -25.392 16.088 -14.514 1.939  -2.555 1.237  CAD XGN 26 
XGN CAC C20 C 0 1 Y N N N N N -24.307 15.204 -14.630 2.438  -1.579 0.395  CAC XGN 27 
XGN CAB C21 C 0 1 Y N N N N N -24.083 14.482 -15.825 1.900  -0.303 0.417  CAB XGN 28 
XGN OAG O5  O 0 1 N N N N N N -23.071 13.610 -16.067 2.385  0.656  -0.414 OAG XGN 29 
XGN CAL C22 C 0 1 Y N N N N N -22.194 13.253 -15.089 3.396  0.317  -1.257 CAL XGN 30 
XGN CAM C23 C 0 1 Y N N N N N -22.400 12.029 -14.443 4.715  0.457  -0.850 CAM XGN 31 
XGN CAR C24 C 0 1 N N N N N N -23.465 11.169 -14.738 5.028  0.985  0.526  CAR XGN 32 
XGN CAN C25 C 0 1 Y N N N N N -21.486 11.654 -13.464 5.742  0.112  -1.708 CAN XGN 33 
XGN CAO C26 C 0 1 Y N N N N N -20.409 12.482 -13.141 5.456  -0.373 -2.973 CAO XGN 34 
XGN FAT F1  F 0 1 N N N N N N -19.561 12.086 -12.200 6.461  -0.710 -3.810 FAT XGN 35 
XGN CAP C27 C 0 1 Y N N N N N -20.215 13.700 -13.788 4.140  -0.513 -3.380 CAP XGN 36 
XGN CAQ C28 C 0 1 Y N N N N N -21.105 14.101 -14.783 3.111  -0.174 -2.523 CAQ XGN 37 
XGN CAS C29 C 0 1 N N N N N N -20.872 15.329 -15.435 1.679  -0.332 -2.964 CAS XGN 38 
XGN H1  H1  H 0 1 N N N N N N -18.431 12.509 -19.137 -5.588 1.196  -2.791 H1  XGN 39 
XGN H2  H2  H 0 1 N N N N N N -17.508 13.627 -18.077 -5.100 1.639  -1.135 H2  XGN 40 
XGN H3  H3  H 0 1 N N N N N N -16.923 12.734 -20.764 -6.956 0.376  -0.187 H3  XGN 41 
XGN H4  H4  H 0 1 N N N N N N -15.920 13.710 -19.637 -7.611 1.446  -1.451 H4  XGN 42 
XGN H5  H5  H 0 1 N N N N N N -16.482 16.224 -19.465 -6.750 -1.979 -0.650 H5  XGN 43 
XGN H6  H6  H 0 1 N N N N N N -17.482 16.925 -20.782 -7.257 -2.589 -2.245 H6  XGN 44 
XGN H7  H7  H 0 1 N N N N N N -18.364 16.289 -18.175 -4.740 -2.462 -1.941 H7  XGN 45 
XGN H8  H8  H 0 1 N N N N N N -19.410 16.628 -19.595 -5.350 -1.519 -3.325 H8  XGN 46 
XGN H9  H9  H 0 1 N N N N N N -21.168 16.132 -19.065 -2.897 1.627  -1.238 H9  XGN 47 
XGN H10 H10 H 0 1 N N N N N N -21.819 15.256 -20.491 -3.686 1.252  0.313  H10 XGN 48 
XGN H11 H11 H 0 1 N N N N N N -22.099 13.932 -18.002 -1.333 -0.297 0.115  H11 XGN 49 
XGN H12 H12 H 0 1 N N N N N N -22.909 13.176 -20.866 -2.467 3.122  0.375  H12 XGN 50 
XGN H13 H13 H 0 1 N N N N N N -28.000 11.971 -19.340 0.637  5.639  2.557  H13 XGN 51 
XGN H14 H14 H 0 1 N N N N N N -27.627 12.228 -21.078 1.376  4.452  3.660  H14 XGN 52 
XGN H15 H15 H 0 1 N N N N N N -27.021 10.761 -20.237 2.159  4.833  2.107  H15 XGN 53 
XGN H16 H16 H 0 1 N N N N N N -26.806 13.256 -17.899 1.933  2.191  2.366  H16 XGN 54 
XGN H17 H17 H 0 1 N N N N N N -26.642 15.674 -17.633 -0.442 -0.769 2.829  H17 XGN 55 
XGN H18 H18 H 0 1 N N N N N N -26.155 18.786 -15.060 -0.399 -4.534 1.408  H18 XGN 56 
XGN H19 H19 H 0 1 N N N N N N -26.406 18.566 -16.825 -1.159 -4.852 2.986  H19 XGN 57 
XGN H20 H20 H 0 1 N N N N N N -27.726 19.234 -15.806 -1.568 -3.374 2.082  H20 XGN 58 
XGN H21 H21 H 0 1 N N N N N N -27.382 17.371 -13.424 2.300  -3.793 3.862  H21 XGN 59 
XGN H22 H22 H 0 1 N N N N N N -28.932 17.833 -14.206 1.100  -5.097 4.025  H22 XGN 60 
XGN H23 H23 H 0 1 N N N N N N -28.508 16.099 -14.006 1.860  -4.779 2.447  H23 XGN 61 
XGN H24 H24 H 0 1 N N N N N N -28.733 15.870 -16.488 -0.831 -2.097 4.085  H24 XGN 62 
XGN H25 H25 H 0 1 N N N N N N -25.554 16.636 -13.598 2.357  -3.551 1.214  H25 XGN 63 
XGN H26 H26 H 0 1 N N N N N N -23.634 15.074 -13.795 3.244  -1.813 -0.284 H26 XGN 64 
XGN H27 H27 H 0 1 N N N N N N -23.164 10.471 -15.533 5.091  0.153  1.228  H27 XGN 65 
XGN H28 H28 H 0 1 N N N N N N -23.738 10.601 -13.836 5.980  1.515  0.505  H28 XGN 66 
XGN H29 H29 H 0 1 N N N N N N -24.330 11.759 -15.076 4.239  1.668  0.841  H29 XGN 67 
XGN H30 H30 H 0 1 N N N N N N -21.610 10.713 -12.949 6.769  0.221  -1.391 H30 XGN 68 
XGN H31 H31 H 0 1 N N N N N N -19.380 14.330 -13.520 3.918  -0.891 -4.367 H31 XGN 69 
XGN H32 H32 H 0 1 N N N N N N -21.388 16.136 -14.894 1.342  0.587  -3.444 H32 XGN 70 
XGN H33 H33 H 0 1 N N N N N N -19.791 15.534 -15.455 1.605  -1.159 -3.671 H33 XGN 71 
XGN H34 H34 H 0 1 N N N N N N -21.254 15.275 -16.465 1.052  -0.539 -2.097 H34 XGN 72 
# 
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 
XGN OBA CAX DOUB N N 1  
XGN OBK CBJ SING N N 2  
XGN OBK CBL SING N N 3  
XGN CAX CAW SING N N 4  
XGN CAX NAY SING N N 5  
XGN CAW CAV DOUB N N 6  
XGN CBC NAY SING N N 7  
XGN CBJ CBI SING N N 8  
XGN CBL CBM SING N N 9  
XGN NAY CAZ SING N N 10 
XGN CA  C   SING N N 11 
XGN CA  N   SING N N 12 
XGN C   O   DOUB N N 13 
XGN C   NBF SING N N 14 
XGN NBF CBM SING N N 15 
XGN NBF CBI SING N N 16 
XGN CAV N   SING N N 17 
XGN CAV CAU SING N N 18 
XGN CAZ CAU DOUB N N 19 
XGN CAU CAA SING N N 20 
XGN CAA CAF DOUB Y N 21 
XGN CAA CAB SING Y N 22 
XGN CAF CAE SING Y N 23 
XGN OAK CAH SING N N 24 
XGN OAG CAB SING N N 25 
XGN OAG CAL SING N N 26 
XGN CAI CAH SING N N 27 
XGN CAB CAC DOUB Y N 28 
XGN CAE CAH SING N N 29 
XGN CAE CAD DOUB Y N 30 
XGN CAH CAJ SING N N 31 
XGN CAS CAQ SING N N 32 
XGN CAL CAQ DOUB Y N 33 
XGN CAL CAM SING Y N 34 
XGN CAQ CAP SING Y N 35 
XGN CAR CAM SING N N 36 
XGN CAC CAD SING Y N 37 
XGN CAM CAN DOUB Y N 38 
XGN CAP CAO DOUB Y N 39 
XGN CAN CAO SING Y N 40 
XGN CAO FAT SING N N 41 
XGN CBI H1  SING N N 42 
XGN CBI H2  SING N N 43 
XGN CBJ H3  SING N N 44 
XGN CBJ H4  SING N N 45 
XGN CBL H5  SING N N 46 
XGN CBL H6  SING N N 47 
XGN CBM H7  SING N N 48 
XGN CBM H8  SING N N 49 
XGN CA  H9  SING N N 50 
XGN CA  H10 SING N N 51 
XGN N   H11 SING N N 52 
XGN CAW H12 SING N N 53 
XGN CBC H13 SING N N 54 
XGN CBC H14 SING N N 55 
XGN CBC H15 SING N N 56 
XGN CAZ H16 SING N N 57 
XGN CAF H17 SING N N 58 
XGN CAI H18 SING N N 59 
XGN CAI H19 SING N N 60 
XGN CAI H20 SING N N 61 
XGN CAJ H21 SING N N 62 
XGN CAJ H22 SING N N 63 
XGN CAJ H23 SING N N 64 
XGN OAK H24 SING N N 65 
XGN CAD H25 SING N N 66 
XGN CAC H26 SING N N 67 
XGN CAR H27 SING N N 68 
XGN CAR H28 SING N N 69 
XGN CAR H29 SING N N 70 
XGN CAN H30 SING N N 71 
XGN CAP H31 SING N N 72 
XGN CAS H32 SING N N 73 
XGN CAS H33 SING N N 74 
XGN CAS H34 SING N N 75 
# 
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 
XGN InChI            InChI                1.06  "InChI=1S/C29H34FN3O5/c1-18-12-21(30)13-19(2)28(18)38-25-7-6-20(29(3,4)36)14-22(25)23-17-32(5)26(34)15-24(23)31-16-27(35)33-8-10-37-11-9-33/h6-7,12-15,17,31,36H,8-11,16H2,1-5H3" 
XGN InChIKey         InChI                1.06  LOOFPBVYOVHBCL-UHFFFAOYSA-N                                                                                                                                                       
XGN SMILES_CANONICAL CACTVS               3.385 "CN1C=C(C(=CC1=O)NCC(=O)N2CCOCC2)c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O"                                                                                                              
XGN SMILES           CACTVS               3.385 "CN1C=C(C(=CC1=O)NCC(=O)N2CCOCC2)c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O"                                                                                                              
XGN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)C=C3NCC(=O)N4CCOCC4)C)C(C)(C)O)C)F"                                                                                                              
XGN SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)C=C3NCC(=O)N4CCOCC4)C)C(C)(C)O)C)F"                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           XGN 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-4-[(2-morpholin-4-yl-2-oxidanylidene-ethyl)amino]pyridin-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XGN "Create component" 2023-11-02 PDBC 
XGN "Initial release"  2024-01-24 RCSB 
# 
