data_A1LWO
# 
_chem_comp.id                                    A1LWO 
_chem_comp.name                                  "2,6-diazaspiro[3.3]heptan-2-yl-[2-[[4-[5-(2-methylpyridin-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]quinolin-4-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H27 F3 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-16 
_chem_comp.pdbx_modified_date                    2025-01-10 
_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                        584.591 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LWO 
_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        8XV3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1LWO C10  C1  C 0 1 Y N N N N N -1.001  -6.289  25.232 5.158  -0.575 -0.381 C10  A1LWO 1  
A1LWO C13  C2  C 0 1 N N N N N N -3.357  -5.348  22.431 1.696  -2.085 -0.268 C13  A1LWO 2  
A1LWO C15  C3  C 0 1 Y N N N N N -4.300  -3.683  20.968 -0.232 -0.717 -0.017 C15  A1LWO 3  
A1LWO C17  C4  C 0 1 Y N N N N N -6.168  -4.113  19.528 -2.231 0.584  0.227  C17  A1LWO 4  
A1LWO C18  C5  C 0 1 Y N N N N N -6.029  -2.849  18.967 -2.990 -0.577 0.176  C18  A1LWO 5  
A1LWO C21  C6  C 0 1 Y N N N N N -7.547  -1.983  15.955 -6.449 -0.961 0.894  C21  A1LWO 6  
A1LWO C11  C7  C 0 1 Y N N N N N -2.139  -6.208  24.465 3.777  -0.699 -0.296 C11  A1LWO 7  
A1LWO C12  C8  C 0 1 Y N N N N N -2.121  -5.490  23.277 3.196  -1.963 -0.362 C12  A1LWO 8  
A1LWO C16  C9  C 0 1 Y N N N N N -5.306  -4.530  20.528 -0.855 0.514  0.131  C16  A1LWO 9  
A1LWO C2   C10 C 0 1 N N N N N N -1.000  -7.096  26.497 5.811  0.750  -0.314 C2   A1LWO 10 
A1LWO C22  C11 C 0 1 N N N N N N -7.449  -1.896  14.467 -7.647 -1.585 1.562  C22  A1LWO 11 
A1LWO C26  C12 C 0 1 Y N N N N N -8.582  -1.539  16.790 -6.483 0.103  -0.008 C26  A1LWO 12 
A1LWO C27  C13 C 0 1 Y N N N N N -8.168  -1.818  18.075 -5.198 0.374  -0.385 C27  A1LWO 13 
A1LWO C28  C14 C 0 1 Y N N N N N -8.882  -1.527  19.337 -4.765 1.427  -1.329 C28  A1LWO 14 
A1LWO C29  C15 C 0 1 Y N N N N N -10.237 -1.214  19.306 -3.565 1.306  -2.039 C29  A1LWO 15 
A1LWO C30  C16 C 0 1 Y N N N N N -10.897 -0.903  20.490 -3.200 2.312  -2.910 C30  A1LWO 16 
A1LWO C31  C17 C 0 1 N N N N N N -12.353 -0.544  20.500 -1.910 2.195  -3.681 C31  A1LWO 17 
A1LWO C33  C18 C 0 1 Y N N N N N -8.953  -1.203  21.690 -5.105 3.524  -2.432 C33  A1LWO 18 
A1LWO C34  C19 C 0 1 Y N N N N N -8.229  -1.521  20.562 -5.547 2.568  -1.542 C34  A1LWO 19 
A1LWO C35  C20 C 0 1 Y N N N N N -5.020  -2.008  19.413 -2.366 -1.808 0.027  C35  A1LWO 20 
A1LWO C36  C21 C 0 1 Y N N N N N -4.156  -2.421  20.412 -0.991 -1.878 -0.068 C36  A1LWO 21 
A1LWO C38  C22 C 0 1 Y N N N N N 0.101   -4.924  23.566 5.247  -3.007 -0.581 C38  A1LWO 22 
A1LWO C39  C23 C 0 1 Y N N N N N 1.252   -4.256  23.086 6.001  -4.185 -0.727 C39  A1LWO 23 
A1LWO C4   C24 C 0 1 N N N N N N -0.099  -9.039  25.220 3.964  1.901  1.118  C4   A1LWO 24 
A1LWO C40  C25 C 0 1 Y N N N N N 2.422   -4.294  23.795 7.358  -4.112 -0.815 C40  A1LWO 25 
A1LWO C41  C26 C 0 1 Y N N N N N 2.501   -4.985  24.992 8.016  -2.885 -0.762 C41  A1LWO 26 
A1LWO C42  C27 C 0 1 Y N N N N N 1.412   -5.641  25.488 7.318  -1.723 -0.622 C42  A1LWO 27 
A1LWO C43  C28 C 0 1 Y N N N N N 0.179   -5.631  24.791 5.921  -1.761 -0.528 C43  A1LWO 28 
A1LWO C5   C29 C 0 1 N N N N N N 0.727   -10.017 26.075 4.633  3.124  1.745  C5   A1LWO 29 
A1LWO C6   C30 C 0 1 N N N N N N 0.440   -11.530 26.038 3.815  4.319  2.232  C6   A1LWO 30 
A1LWO C8   C31 C 0 1 N N N N N N 2.168   -10.334 25.632 5.255  3.065  3.140  C8   A1LWO 31 
A1LWO C9   C32 C 0 1 N N N N N N 0.438   -9.157  27.322 5.500  3.209  0.489  C9   A1LWO 32 
A1LWO F23  F1  F 0 1 N N N N N N -6.975  -0.725  14.066 -8.131 -2.630 0.769  F23  A1LWO 33 
A1LWO F24  F2  F 0 1 N N N N N N -6.645  -2.822  13.961 -7.274 -2.084 2.815  F24  A1LWO 34 
A1LWO F25  F3  F 0 1 N N N N N N -8.625  -2.049  13.878 -8.647 -0.620 1.724  F25  A1LWO 35 
A1LWO N19  N1  N 0 1 Y N N N N N -6.934  -2.404  17.956 -4.387 -0.506 0.274  N19  A1LWO 36 
A1LWO N20  N2  N 0 1 Y N N N N N -6.540  -2.511  16.639 -5.202 -1.322 1.068  N20  A1LWO 37 
A1LWO N3   N3  N 0 1 N N N N N N -0.325  -8.259  26.442 5.200  1.772  0.318  N3   A1LWO 38 
A1LWO N32  N4  N 0 1 Y N N N N N -10.258 -0.899  21.675 -3.964 3.374  -3.078 N32  A1LWO 39 
A1LWO N37  N5  N 0 1 Y N N N N N -1.048  -4.861  22.821 3.914  -3.049 -0.504 N37  A1LWO 40 
A1LWO N7   N6  N 0 1 N N N N N N 1.785   -11.773 25.406 4.879  4.494  3.248  N7   A1LWO 41 
A1LWO O1   O1  O 0 1 N N N N N N -1.573  -6.717  27.501 6.899  0.918  -0.829 O1   A1LWO 42 
A1LWO O14  O2  O 0 1 N N N N N N -3.391  -3.999  21.944 1.122  -0.785 -0.117 O14  A1LWO 43 
A1LWO H13B H1  H 0 0 N N N N N N -3.317  -6.052  21.586 1.312  -2.549 -1.176 H13B A1LWO 44 
A1LWO H13A H2  H 0 0 N N N N N N -4.252  -5.552  23.036 1.435  -2.700 0.594  H13A A1LWO 45 
A1LWO H17  H3  H 0 1 N N N N N N -6.951  -4.772  19.183 -2.716 1.543  0.342  H17  A1LWO 46 
A1LWO H11  H4  H 0 1 N N N N N N -3.044  -6.702  24.786 3.159  0.178  -0.178 H11  A1LWO 47 
A1LWO H16  H5  H 0 1 N N N N N N -5.417  -5.512  20.964 -0.264 1.417  0.171  H16  A1LWO 48 
A1LWO H26  H6  H 0 1 N N N N N N -9.510  -1.075  16.489 -7.368 0.619  -0.348 H26  A1LWO 49 
A1LWO H29  H7  H 0 1 N N N N N N -10.773 -1.213  18.368 -2.934 0.440  -1.907 H29  A1LWO 50 
A1LWO H31A H8  H 0 0 N N N N N N -12.670 -0.326  21.530 -2.097 1.688  -4.628 H31A A1LWO 51 
A1LWO H31B H9  H 0 0 N N N N N N -12.516 0.343   19.871 -1.511 3.191  -3.875 H31B A1LWO 52 
A1LWO H31C H10 H 0 0 N N N N N N -12.941 -1.386  20.106 -1.189 1.621  -3.099 H31C A1LWO 53 
A1LWO H33  H11 H 0 1 N N N N N N -8.440  -1.198  22.640 -5.701 4.408  -2.603 H33  A1LWO 54 
A1LWO H34  H12 H 0 1 N N N N N N -7.178  -1.760  20.629 -6.482 2.698  -1.017 H34  A1LWO 55 
A1LWO H35  H13 H 0 1 N N N N N N -4.908  -1.026  18.978 -2.957 -2.712 -0.013 H35  A1LWO 56 
A1LWO H36  H14 H 0 1 N N N N N N -3.372  -1.763  20.757 -0.505 -2.835 -0.184 H36  A1LWO 57 
A1LWO H39  H15 H 0 1 N N N N N N 1.207   -3.712  22.154 5.506  -5.144 -0.770 H39  A1LWO 58 
A1LWO H4A  H16 H 0 1 N N N N N N -1.008  -9.472  24.778 3.803  1.080  1.816  H4A  A1LWO 59 
A1LWO H4B  H17 H 0 1 N N N N N N 0.474   -8.515  24.441 3.078  2.138  0.528  H4B  A1LWO 60 
A1LWO H40  H18 H 0 1 N N N N N N 3.293   -3.779  23.417 7.933  -5.019 -0.927 H40  A1LWO 61 
A1LWO H41  H19 H 0 1 N N N N N N 3.433   -5.005  25.538 9.093  -2.855 -0.833 H41  A1LWO 62 
A1LWO H42  H20 H 0 1 N N N N N N 1.491   -6.174  26.424 7.839  -0.778 -0.582 H42  A1LWO 63 
A1LWO H6A  H21 H 0 1 N N N N N N 0.321   -11.989 27.031 3.755  5.135  1.512  H6A  A1LWO 64 
A1LWO H6B  H22 H 0 1 N N N N N N -0.412  -11.810 25.401 2.846  4.048  2.652  H6B  A1LWO 65 
A1LWO H8A  H23 H 0 1 N N N N N N 2.922   -10.189 26.420 4.720  2.415  3.833  H8A  A1LWO 66 
A1LWO H8B  H24 H 0 1 N N N N N N 2.484   -9.805  24.721 6.331  2.889  3.136  H8B  A1LWO 67 
A1LWO H9A  H25 H 0 1 N N N N N N -0.160  -9.658  28.097 5.081  3.842  -0.293 H9A  A1LWO 68 
A1LWO H9B  H26 H 0 1 N N N N N N 1.327   -8.702  27.783 6.550  3.419  0.691  H9B  A1LWO 69 
A1LWO H7   H27 H 0 1 N N N N N N 2.355   -12.428 25.903 5.616  5.089  2.901  H7   A1LWO 70 
# 
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 
A1LWO O1  C2   DOUB N N 1  
A1LWO C2  N3   SING N N 2  
A1LWO N3  C4   SING N N 3  
A1LWO C4  C5   SING N N 4  
A1LWO C5  C6   SING N N 5  
A1LWO C6  N7   SING N N 6  
A1LWO N7  C8   SING N N 7  
A1LWO C5  C9   SING N N 8  
A1LWO C2  C10  SING N N 9  
A1LWO C10 C11  DOUB Y N 10 
A1LWO C11 C12  SING Y N 11 
A1LWO C12 C13  SING N N 12 
A1LWO C13 O14  SING N N 13 
A1LWO O14 C15  SING N N 14 
A1LWO C15 C16  DOUB Y N 15 
A1LWO C16 C17  SING Y N 16 
A1LWO C17 C18  DOUB Y N 17 
A1LWO C18 N19  SING N N 18 
A1LWO N19 N20  SING Y N 19 
A1LWO N20 C21  DOUB Y N 20 
A1LWO C21 C22  SING N N 21 
A1LWO C22 F23  SING N N 22 
A1LWO C22 F24  SING N N 23 
A1LWO C22 F25  SING N N 24 
A1LWO C21 C26  SING Y N 25 
A1LWO C26 C27  DOUB Y N 26 
A1LWO C27 C28  SING N N 27 
A1LWO C28 C29  DOUB Y N 28 
A1LWO C29 C30  SING Y N 29 
A1LWO C30 C31  SING N N 30 
A1LWO C30 N32  DOUB Y N 31 
A1LWO N32 C33  SING Y N 32 
A1LWO C33 C34  DOUB Y N 33 
A1LWO C18 C35  SING Y N 34 
A1LWO C35 C36  DOUB Y N 35 
A1LWO C12 N37  DOUB Y N 36 
A1LWO N37 C38  SING Y N 37 
A1LWO C38 C39  DOUB Y N 38 
A1LWO C39 C40  SING Y N 39 
A1LWO C40 C41  DOUB Y N 40 
A1LWO C41 C42  SING Y N 41 
A1LWO C42 C43  DOUB Y N 42 
A1LWO C9  N3   SING N N 43 
A1LWO C8  C5   SING N N 44 
A1LWO C43 C10  SING Y N 45 
A1LWO C36 C15  SING Y N 46 
A1LWO C27 N19  SING Y N 47 
A1LWO C34 C28  SING Y N 48 
A1LWO C43 C38  SING Y N 49 
A1LWO C13 H13B SING N N 50 
A1LWO C13 H13A SING N N 51 
A1LWO C17 H17  SING N N 52 
A1LWO C11 H11  SING N N 53 
A1LWO C16 H16  SING N N 54 
A1LWO C26 H26  SING N N 55 
A1LWO C29 H29  SING N N 56 
A1LWO C31 H31A SING N N 57 
A1LWO C31 H31B SING N N 58 
A1LWO C31 H31C SING N N 59 
A1LWO C33 H33  SING N N 60 
A1LWO C34 H34  SING N N 61 
A1LWO C35 H35  SING N N 62 
A1LWO C36 H36  SING N N 63 
A1LWO C39 H39  SING N N 64 
A1LWO C4  H4A  SING N N 65 
A1LWO C4  H4B  SING N N 66 
A1LWO C40 H40  SING N N 67 
A1LWO C41 H41  SING N N 68 
A1LWO C42 H42  SING N N 69 
A1LWO C6  H6A  SING N N 70 
A1LWO C6  H6B  SING N N 71 
A1LWO C8  H8A  SING N N 72 
A1LWO C8  H8B  SING N N 73 
A1LWO C9  H9A  SING N N 74 
A1LWO C9  H9B  SING N N 75 
A1LWO N7  H7   SING N N 76 
# 
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 
A1LWO InChI            InChI                1.06  "InChI=1S/C32H27F3N6O2/c1-20-12-21(10-11-37-20)28-14-29(32(33,34)35)39-41(28)23-6-8-24(9-7-23)43-15-22-13-26(25-4-2-3-5-27(25)38-22)30(42)40-18-31(19-40)16-36-17-31/h2-14,36H,15-19H2,1H3" 
A1LWO InChIKey         InChI                1.06  IFBZQSRPXWNBLJ-UHFFFAOYSA-N                                                                                                                                                                 
A1LWO SMILES_CANONICAL CACTVS               3.385 "Cc1cc(ccn1)c2cc(nn2c3ccc(OCc4cc(C(=O)N5CC6(CNC6)C5)c7ccccc7n4)cc3)C(F)(F)F"                                                                                                                
A1LWO SMILES           CACTVS               3.385 "Cc1cc(ccn1)c2cc(nn2c3ccc(OCc4cc(C(=O)N5CC6(CNC6)C5)c7ccccc7n4)cc3)C(F)(F)F"                                                                                                                
A1LWO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccn1)c2cc(nn2c3ccc(cc3)OCc4cc(c5ccccc5n4)C(=O)N6CC7(C6)CNC7)C(F)(F)F"                                                                                                                
A1LWO SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccn1)c2cc(nn2c3ccc(cc3)OCc4cc(c5ccccc5n4)C(=O)N6CC7(C6)CNC7)C(F)(F)F"                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1LWO 
_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        "2,6-diazaspiro[3.3]heptan-2-yl-[2-[[4-[5-(2-methylpyridin-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]quinolin-4-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 
A1LWO "Create component" 2024-01-16 PDBJ 
A1LWO "Initial release"  2025-01-15 RCSB 
# 
