data_XVL
# 
_chem_comp.id                                    XVL 
_chem_comp.name                                  "(2-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-2,3-dihydro-1H-isoindol-5-yl)(3-hydroxy-6,7-dihydro[1,2]oxazolo[4,5-c]pyridin-5(4H)-yl)methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H32 N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-08 
_chem_comp.pdbx_modified_date                    2024-12-13 
_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                        544.598 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XVL 
_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        7G2U 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
XVL C10 C1  C 0 1 N N N N N N -13.310 9.559  47.142 -0.790 -3.139 -0.201 C10 XVL 1  
XVL C11 C2  C 0 1 Y N N N N N -13.449 10.418 48.289 -1.757 -2.072 -0.648 C11 XVL 2  
XVL C13 C3  C 0 1 Y N N N N N -15.206 11.160 49.823 -1.738 0.262  -1.206 C13 XVL 3  
XVL C15 C4  C 0 1 Y N N N N N -12.882 11.968 50.011 -3.792 -0.976 -1.311 C15 XVL 4  
XVL C16 C5  C 0 1 Y N N N N N -12.444 11.194 48.911 -3.114 -2.125 -0.901 C16 XVL 5  
XVL C17 C6  C 0 1 N N N N N N -11.969 12.785 50.726 -5.244 -1.028 -1.583 C17 XVL 6  
XVL C20 C7  C 0 1 N N N N N N -11.278 10.789 52.159 -7.506 -0.119 -1.321 C20 XVL 7  
XVL C21 C8  C 0 1 N N N N N N -9.936  10.092 51.861 -8.186 -0.191 0.053  C21 XVL 8  
XVL C22 C9  C 0 1 Y N N N N N -8.829  10.866 52.316 -7.560 0.837  0.957  C22 XVL 9  
XVL C23 C10 C 0 1 Y N N N N N -8.904  12.225 52.623 -6.363 1.425  0.726  C23 XVL 10 
XVL C24 C11 C 0 1 N N N N N N -10.132 13.034 52.519 -5.489 1.144  -0.463 C24 XVL 11 
XVL C25 C12 C 0 1 Y N N N N N -7.577  12.563 53.111 -6.178 2.298  1.812  C25 XVL 12 
XVL C1  C13 C 0 1 N N N N N N -10.792 9.491  41.252 7.109  -3.178 2.131  C1  XVL 13 
XVL C2  C14 C 0 1 N N N N N N -12.131 9.604  41.970 6.662  -3.034 0.674  C2  XVL 14 
XVL C3  C15 C 0 1 N N N N N N -12.060 9.427  40.462 6.610  -4.402 1.360  C3  XVL 15 
XVL C4  C16 C 0 1 Y N N N N N -12.715 8.552  42.848 5.351  -2.337 0.414  C4  XVL 16 
XVL C5  C17 C 0 1 Y N N N N N -13.542 8.900  43.906 4.175  -3.056 0.472  C5  XVL 17 
XVL C6  C18 C 0 1 Y N N N N N -14.098 7.897  44.703 2.963  -2.401 0.229  C6  XVL 18 
XVL C7  C19 C 0 1 N N N N N N -15.032 8.316  45.801 1.677  -3.135 0.282  C7  XVL 19 
XVL O8  O1  O 0 1 N N N N N N -16.191 7.780  45.876 1.652  -4.290 0.660  O8  XVL 20 
XVL N9  N1  N 0 1 N N N N N N -14.668 9.155  46.816 0.535  -2.523 -0.090 N9  XVL 21 
XVL C12 C20 C 0 1 Y N N N N N -14.784 10.396 48.733 -1.069 -0.882 -0.799 C12 XVL 22 
XVL C14 C21 C 0 1 Y N N N N N -14.231 11.979 50.476 -3.092 0.222  -1.463 C14 XVL 23 
XVL O18 O2  O 0 1 N N N N N N -11.907 14.069 50.424 -5.713 -1.961 -2.207 O18 XVL 24 
XVL N19 N2  N 0 1 N N N N N N -11.186 12.203 51.751 -6.049 -0.042 -1.141 N19 XVL 25 
XVL N26 N3  N 0 1 Y N N N N N -6.753  11.532 53.124 -7.242 2.160  2.565  N26 XVL 26 
XVL O27 O3  O 0 1 Y N N N N N -7.539  10.377 52.616 -8.018 1.351  2.099  O27 XVL 27 
XVL O28 O4  O 0 1 N N N N N N -7.352  13.762 53.457 -5.117 3.115  2.035  O28 XVL 28 
XVL C29 C22 C 0 1 N N N N N N -15.644 9.544  47.904 0.382  -1.112 -0.459 C29 XVL 29 
XVL C30 C23 C 0 1 Y N N N N N -13.819 6.586  44.413 2.997  -1.036 -0.063 C30 XVL 30 
XVL C31 C24 C 0 1 Y N N N N N -12.950 6.361  43.290 4.225  -0.388 -0.101 C31 XVL 31 
XVL O32 O5  O 0 1 N N N N N N -12.717 5.039  43.024 4.275  0.938  -0.384 O32 XVL 32 
XVL C33 C25 C 0 1 N N N N N N -11.894 4.788  41.822 5.567  1.548  -0.409 C33 XVL 33 
XVL C34 C26 C 0 1 N N N N N N -11.821 3.271  41.707 5.422  3.035  -0.743 C34 XVL 34 
XVL C35 C27 C 0 1 N N N N N N -10.991 2.777  42.858 6.811  3.663  -0.892 C35 XVL 35 
XVL C36 C28 C 0 1 N N N N N N -10.665 1.238  42.707 6.658  5.165  -1.148 C36 XVL 36 
XVL O37 O6  O 0 1 N N N N N N -10.157 0.922  41.447 5.925  5.757  -0.074 O37 XVL 37 
XVL C38 C29 C 0 1 N N N N N N -11.013 1.310  40.409 4.602  5.242  0.084  C38 XVL 38 
XVL C39 C30 C 0 1 N N N N N N -11.180 2.825  40.338 4.672  3.743  0.389  C39 XVL 39 
XVL N40 N4  N 0 1 Y N N N N N -12.402 7.312  42.529 5.345  -1.047 0.140  N40 XVL 40 
XVL H47 H1  H 0 1 N N N N N N -12.693 8.682  47.387 -1.097 -3.534 0.768  H47 XVL 41 
XVL H48 H2  H 0 1 N N N N N N -12.855 10.104 46.302 -0.763 -3.944 -0.936 H48 XVL 42 
XVL H49 H3  H 0 1 N N N N N N -16.231 11.134 50.161 -1.196 1.189  -1.323 H49 XVL 43 
XVL H51 H4  H 0 1 N N N N N N -11.419 11.196 48.572 -3.650 -3.055 -0.783 H51 XVL 44 
XVL H52 H5  H 0 1 N N N N N N -11.493 10.729 53.236 -7.754 -1.010 -1.897 H52 XVL 45 
XVL H53 H6  H 0 1 N N N N N N -12.083 10.294 51.596 -7.854 0.766  -1.853 H53 XVL 46 
XVL H54 H7  H 0 1 N N N N N N -9.921  9.116  52.368 -9.250 0.018  -0.055 H54 XVL 47 
XVL H55 H8  H 0 1 N N N N N N -9.845  9.943  50.775 -8.047 -1.184 0.478  H55 XVL 48 
XVL H57 H9  H 0 1 N N N N N N -9.921  13.965 51.973 -5.497 1.998  -1.140 H57 XVL 49 
XVL H56 H10 H 0 1 N N N N N N -10.507 13.275 53.525 -4.470 0.940  -0.135 H56 XVL 50 
XVL H41 H11 H 0 1 N N N N N N -10.138 10.371 41.169 8.177  -3.114 2.338  H41 XVL 51 
XVL H42 H12 H 0 1 N N N N N N -10.177 8.588  41.377 6.455  -2.767 2.901  H42 XVL 52 
XVL H43 H13 H 0 1 N N N N N N -12.376 10.631 42.279 7.436  -2.876 -0.076 H43 XVL 53 
XVL H44 H14 H 0 1 N N N N N N -12.335 10.260 39.799 7.351  -5.143 1.059  H44 XVL 54 
XVL H45 H15 H 0 1 N N N N N N -12.374 8.476  40.006 5.629  -4.797 1.622  H45 XVL 55 
XVL H46 H16 H 0 1 N N N N N N -13.754 9.939  44.112 4.190  -4.112 0.701  H46 XVL 56 
XVL H50 H17 H 0 1 N N N N N N -14.514 12.600 51.313 -3.610 1.115  -1.781 H50 XVL 57 
XVL H58 H18 H 0 1 N N N N N N -6.452  13.844 53.751 -5.212 3.996  1.649  H58 XVL 58 
XVL H60 H19 H 0 1 N N N N N N -16.502 10.101 47.501 0.670  -0.477 0.379  H60 XVL 59 
XVL H59 H20 H 0 1 N N N N N N -16.005 8.666  48.460 1.004  -0.887 -1.325 H59 XVL 60 
XVL H61 H21 H 0 1 N N N N N N -14.227 5.772  44.993 2.084  -0.494 -0.257 H61 XVL 61 
XVL H63 H22 H 0 1 N N N N N N -12.370 5.221  40.930 6.038  1.439  0.567  H63 XVL 62 
XVL H62 H23 H 0 1 N N N N N N -10.888 5.216  41.945 6.183  1.064  -1.167 H62 XVL 63 
XVL H64 H24 H 0 1 N N N N N N -12.835 2.851  41.775 4.869  3.147  -1.675 H64 XVL 64 
XVL H66 H25 H 0 1 N N N N N N -10.048 3.342  42.889 7.383  3.506  0.022  H66 XVL 65 
XVL H65 H26 H 0 1 N N N N N N -11.545 2.936  43.795 7.331  3.202  -1.732 H65 XVL 66 
XVL H67 H27 H 0 1 N N N N N N -9.921  0.958  43.468 7.644  5.625  -1.213 H67 XVL 67 
XVL H68 H28 H 0 1 N N N N N N -11.589 0.664  42.869 6.121  5.321  -2.084 H68 XVL 68 
XVL H70 H29 H 0 1 N N N N N N -10.597 0.954  39.455 4.107  5.758  0.907  H70 XVL 69 
XVL H69 H30 H 0 1 N N N N N N -12.000 0.852  40.573 4.038  5.400  -0.835 H69 XVL 70 
XVL H72 H31 H 0 1 N N N N N N -11.843 3.095  39.503 3.663  3.339  0.466  H72 XVL 71 
XVL H71 H32 H 0 1 N N N N N N -10.202 3.309  40.201 5.201  3.588  1.330  H71 XVL 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 
XVL C1  C2  SING N N 1  
XVL C1  C3  SING N N 2  
XVL C2  C3  SING N N 3  
XVL C2  C4  SING N N 4  
XVL C4  C5  DOUB Y N 5  
XVL C4  N40 SING Y N 6  
XVL C5  C6  SING Y N 7  
XVL C6  C7  SING N N 8  
XVL C6  C30 DOUB Y N 9  
XVL C7  O8  DOUB N N 10 
XVL C7  N9  SING N N 11 
XVL N9  C10 SING N N 12 
XVL N9  C29 SING N N 13 
XVL C10 C11 SING N N 14 
XVL C11 C12 DOUB Y N 15 
XVL C11 C16 SING Y N 16 
XVL C12 C13 SING Y N 17 
XVL C12 C29 SING N N 18 
XVL C13 C14 DOUB Y N 19 
XVL C14 C15 SING Y N 20 
XVL C15 C16 DOUB Y N 21 
XVL C15 C17 SING N N 22 
XVL C17 O18 DOUB N N 23 
XVL C17 N19 SING N N 24 
XVL N19 C20 SING N N 25 
XVL N19 C24 SING N N 26 
XVL C20 C21 SING N N 27 
XVL C21 C22 SING N N 28 
XVL C22 C23 DOUB Y N 29 
XVL C22 O27 SING Y N 30 
XVL C23 C24 SING N N 31 
XVL C23 C25 SING Y N 32 
XVL C25 N26 DOUB Y N 33 
XVL C25 O28 SING N N 34 
XVL N26 O27 SING Y N 35 
XVL C30 C31 SING Y N 36 
XVL C31 O32 SING N N 37 
XVL C31 N40 DOUB Y N 38 
XVL O32 C33 SING N N 39 
XVL C33 C34 SING N N 40 
XVL C34 C35 SING N N 41 
XVL C34 C39 SING N N 42 
XVL C35 C36 SING N N 43 
XVL C36 O37 SING N N 44 
XVL O37 C38 SING N N 45 
XVL C38 C39 SING N N 46 
XVL C10 H47 SING N N 47 
XVL C10 H48 SING N N 48 
XVL C13 H49 SING N N 49 
XVL C16 H51 SING N N 50 
XVL C20 H52 SING N N 51 
XVL C20 H53 SING N N 52 
XVL C21 H54 SING N N 53 
XVL C21 H55 SING N N 54 
XVL C24 H57 SING N N 55 
XVL C24 H56 SING N N 56 
XVL C1  H41 SING N N 57 
XVL C1  H42 SING N N 58 
XVL C2  H43 SING N N 59 
XVL C3  H44 SING N N 60 
XVL C3  H45 SING N N 61 
XVL C5  H46 SING N N 62 
XVL C14 H50 SING N N 63 
XVL O28 H58 SING N N 64 
XVL C29 H60 SING N N 65 
XVL C29 H59 SING N N 66 
XVL C30 H61 SING N N 67 
XVL C33 H63 SING N N 68 
XVL C33 H62 SING N N 69 
XVL C34 H64 SING N N 70 
XVL C35 H66 SING N N 71 
XVL C35 H65 SING N N 72 
XVL C36 H67 SING N N 73 
XVL C36 H68 SING N N 74 
XVL C38 H70 SING N N 75 
XVL C38 H69 SING N N 76 
XVL C39 H72 SING N N 77 
XVL C39 H71 SING N N 78 
# 
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 
XVL SMILES           ACDLabs              12.01 "O=C(c1cc(nc(OCC2CCOCC2)c1)C1CC1)N1Cc2ccc(cc2C1)C(=O)N1CCc2onc(O)c2C1"                                                                                                                                  
XVL InChI            InChI                1.06  "InChI=1S/C30H32N4O6/c35-28-24-16-33(8-5-26(24)40-32-28)29(36)20-3-4-21-14-34(15-23(21)11-20)30(37)22-12-25(19-1-2-19)31-27(13-22)39-17-18-6-9-38-10-7-18/h3-4,11-13,18-19H,1-2,5-10,14-17H2,(H,32,35)" 
XVL InChIKey         InChI                1.06  KUILTMRZKQDPSS-UHFFFAOYSA-N                                                                                                                                                                             
XVL SMILES_CANONICAL CACTVS               3.385 "Oc1noc2CCN(Cc12)C(=O)c3ccc4CN(Cc4c3)C(=O)c5cc(OCC6CCOCC6)nc(c5)C7CC7"                                                                                                                                  
XVL SMILES           CACTVS               3.385 "Oc1noc2CCN(Cc12)C(=O)c3ccc4CN(Cc4c3)C(=O)c5cc(OCC6CCOCC6)nc(c5)C7CC7"                                                                                                                                  
XVL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(=O)N3CCc4c(c(no4)O)C3)CN(C2)C(=O)c5cc(nc(c5)OCC6CCOCC6)C7CC7"                                                                                                                              
XVL SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(=O)N3CCc4c(c(no4)O)C3)CN(C2)C(=O)c5cc(nc(c5)OCC6CCOCC6)C7CC7"                                                                                                                              
# 
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 
XVL "SYSTEMATIC NAME" ACDLabs              12.01 "(2-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-2,3-dihydro-1H-isoindol-5-yl)(3-hydroxy-6,7-dihydro[1,2]oxazolo[4,5-c]pyridin-5(4H)-yl)methanone" 
XVL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridin-4-yl]carbonyl-1,3-dihydroisoindol-5-yl]-(3-oxidanyl-6,7-dihydro-4~{H}-[1,2]oxazolo[4,5-c]pyridin-5-yl)methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XVL "Create component" 2023-06-08 RCSB 
XVL "Initial release"  2024-12-18 RCSB 
# 
