data_W3T
# 
_chem_comp.id                                    W3T 
_chem_comp.name                                  "1-[(1~{S},5~{R})-3-[7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H33 F3 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-19 
_chem_comp.pdbx_modified_date                    2024-10-02 
_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                        642.670 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W3T 
_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        8WB1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              Y 
# 
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 
W3T N13 N1  N 0 1 N N N N N N 7.085  0.395  -22.698 -3.593 3.983  0.067  N13 W3T 1  
W3T C14 C1  C 0 1 N N N N N N 7.947  -0.806 -22.853 -4.513 4.965  -0.014 C14 W3T 2  
W3T O24 O1  O 0 1 N N N N N N 7.456  -1.894 -22.871 -4.784 5.455  -1.090 O24 W3T 3  
W3T C26 C2  C 0 1 N N N N N N 5.535  1.231  -21.491 -3.046 1.783  0.825  C26 W3T 4  
W3T C28 C3  C 0 1 N N N N N N 5.057  0.693  -23.805 -1.680 3.737  1.543  C28 W3T 5  
W3T C29 C4  C 0 1 Y N N N N N 3.129  3.141  -24.211 0.624  1.396  0.525  C29 W3T 6  
W3T C31 C5  C 0 1 Y N N N N N 0.980  4.138  -24.119 2.003  -0.593 0.625  C31 W3T 7  
W3T C39 C6  C 0 1 Y N N N N N -3.048 3.025  -21.759 5.866  0.093  -2.444 C39 W3T 8  
W3T C41 C7  C 0 1 Y N N N N N -4.337 3.316  -22.213 7.130  -0.460 -2.261 C41 W3T 9  
W3T C43 C8  C 0 1 Y N N N N N -3.421 3.487  -24.478 6.622  -0.932 0.036  C43 W3T 10 
W3T C49 C9  C 0 1 Y N N N N N 2.495  2.002  -24.858 1.778  2.161  0.719  C49 W3T 11 
W3T C02 C10 C 0 1 N N R N N N 5.189  9.867  -21.412 -5.563 -4.023 1.065  C02 W3T 12 
W3T C03 C11 C 0 1 N N N N N N 5.723  8.444  -20.936 -4.774 -2.701 0.878  C03 W3T 13 
W3T C04 C12 C 0 1 N N S N N N 6.573  8.002  -21.958 -3.794 -3.036 -0.265 C04 W3T 14 
W3T C05 C13 C 0 1 N N N N N N 6.262  6.496  -22.298 -2.449 -2.338 -0.053 C05 W3T 15 
W3T C07 C14 C 0 1 Y N N N N N 4.244  5.347  -23.032 -1.548 -0.154 0.164  C07 W3T 16 
W3T C09 C15 C 0 1 Y N N N N N 4.561  3.228  -23.934 -0.659 1.975  0.376  C09 W3T 17 
W3T C11 C16 C 0 1 N N N N N N 7.085  2.387  -23.893 -1.354 3.842  -0.864 C11 W3T 18 
W3T C12 C17 C 0 1 N N R N N N 7.505  1.593  -22.668 -2.806 3.362  -1.028 C12 W3T 19 
W3T C15 C18 C 0 1 N N N N N N 9.455  -0.621 -22.964 -5.204 5.456  1.232  C15 W3T 20 
W3T C25 C19 C 0 1 N N S N N N 5.759  0.255  -22.551 -3.117 3.262  1.275  C25 W3T 21 
W3T C27 C20 C 0 1 N N N N N N 6.617  2.215  -21.385 -2.839 1.850  -0.703 C27 W3T 22 
W3T C30 C21 C 0 1 Y N N N N N 2.359  4.200  -23.858 0.731  -0.018 0.478  C30 W3T 23 
W3T C33 C22 C 0 1 Y N N N N N 0.401  2.978  -24.717 3.091  0.248  0.808  C33 W3T 24 
W3T C34 C23 C 0 1 Y N N N N N -1.078 3.143  -24.996 4.442  -0.337 0.965  C34 W3T 25 
W3T C35 C24 C 0 1 Y N N N N N -2.151 3.215  -24.029 5.334  -0.370 -0.130 C35 W3T 26 
W3T C36 C25 C 0 1 Y N N N N N -1.944 2.975  -22.634 4.961  0.148  -1.392 C36 W3T 27 
W3T C37 C26 C 0 1 N N N N N N -0.618 2.645  -21.988 3.663  0.723  -1.583 C37 W3T 28 
W3T C38 C27 C 0 1 N N N N N N 0.407  2.389  -21.455 2.599  1.194  -1.740 C38 W3T 29 
W3T C42 C28 C 0 1 Y N N N N N -4.543 3.541  -23.563 7.510  -0.964 -1.055 C42 W3T 30 
W3T C44 C29 C 0 1 Y N N N N N -3.705 3.725  -25.862 6.997  -1.447 1.288  C44 W3T 31 
W3T C45 C30 C 0 1 Y N N N N N -2.647 3.689  -26.773 6.113  -1.401 2.343  C45 W3T 32 
W3T C47 C31 C 0 1 Y N N N N N -1.339 3.413  -26.332 4.842  -0.849 2.187  C47 W3T 33 
W3T C52 C32 C 0 1 N N N N N N 7.764  9.220  -23.775 -4.131 -4.997 -1.605 C52 W3T 34 
W3T C53 C33 C 0 1 N N N N N N 8.792  8.644  -22.985 -5.122 -3.911 -2.093 C53 W3T 35 
W3T C54 C34 C 0 1 N N N N N N 8.087  8.180  -21.579 -4.429 -2.612 -1.605 C54 W3T 36 
W3T C55 C35 C 0 1 N N N N N N 5.010  9.745  -22.693 -4.466 -5.082 0.792  C55 W3T 37 
W3T F01 F1  F 0 1 N N N N N N 6.231  10.811 -21.142 -6.600 -4.124 0.132  F01 W3T 38 
W3T F32 F2  F 0 1 N N N N N N 0.221  5.225  -23.734 2.164  -1.934 0.588  F32 W3T 39 
W3T F40 F3  F 0 1 N N N N N N -2.799 2.792  -20.435 5.518  0.584  -3.653 F40 W3T 40 
W3T N08 N2  N 0 1 Y N N N N N 5.050  4.328  -23.347 -1.695 1.166  0.201  N08 W3T 41 
W3T N10 N3  N 0 1 N N N N N N 5.527  2.132  -24.225 -0.827 3.342  0.413  N10 W3T 42 
W3T N48 N4  N 0 1 Y N N N N N 1.175  1.941  -25.113 2.945  1.574  0.851  N48 W3T 43 
W3T N50 N5  N 0 1 Y N N N N N 2.929  5.311  -23.247 -0.376 -0.747 0.297  N50 W3T 44 
W3T N51 N6  N 0 1 N N N N N N 6.302  8.878  -23.125 -3.648 -4.507 -0.297 N51 W3T 45 
W3T O06 O2  O 0 1 N N N N N N 4.824  6.510  -22.406 -2.646 -0.924 -0.018 O06 W3T 46 
W3T O46 O3  O 0 1 N N N N N N -2.893 3.910  -28.117 6.485  -1.898 3.552  O46 W3T 47 
W3T H1  H1  H 0 1 N N N N N N 4.595  1.764  -21.697 -2.204 1.282  1.301  H1  W3T 48 
W3T H2  H2  H 0 1 N N N N N N 5.451  0.696  -20.533 -3.977 1.268  1.060  H2  W3T 49 
W3T H3  H3  H 0 1 N N N N N N 3.972  0.704  -23.627 -1.668 4.822  1.647  H3  W3T 50 
W3T H4  H4  H 0 1 N N N N N N 5.288  -0.014 -24.615 -1.309 3.279  2.460  H4  W3T 51 
W3T H5  H5  H 0 1 N N N N N N -5.163 3.365  -21.519 7.822  -0.489 -3.091 H5  W3T 52 
W3T H6  H6  H 0 1 N N N N N N 3.114  1.165  -25.147 1.709  3.239  0.761  H6  W3T 53 
W3T H7  H7  H 0 1 N N N N N N 4.271  10.112 -20.858 -5.945 -4.110 2.082  H7  W3T 54 
W3T H8  H8  H 0 1 N N N N N N 4.885  7.744  -20.803 -5.444 -1.891 0.586  H8  W3T 55 
W3T H9  H9  H 0 1 N N N N N N 6.276  8.538  -19.990 -4.234 -2.442 1.789  H9  W3T 56 
W3T H10 H10 H 0 1 N N N N N N 6.597  5.826  -21.492 -2.013 -2.668 0.891  H10 W3T 57 
W3T H11 H11 H 0 1 N N N N N N 6.732  6.194  -23.245 -1.775 -2.591 -0.872 H11 W3T 58 
W3T H12 H12 H 0 1 N N N N N N 7.694  2.074  -24.754 -0.748 3.458  -1.685 H12 W3T 59 
W3T H13 H13 H 0 1 N N N N N N 7.244  3.459  -23.702 -1.328 4.932  -0.870 H13 W3T 60 
W3T H14 H14 H 0 1 N N N N N N 8.578  1.718  -22.459 -3.210 3.595  -2.013 H14 W3T 61 
W3T H15 H15 H 0 1 N N N N N N 9.940  -1.604 -23.055 -4.632 6.276  1.666  H15 W3T 62 
W3T H16 H16 H 0 1 N N N N N N 9.686  -0.015 -23.853 -6.205 5.805  0.979  H16 W3T 63 
W3T H17 H17 H 0 1 N N N N N N 9.829  -0.110 -22.065 -5.274 4.641  1.953  H17 W3T 64 
W3T H18 H18 H 0 1 N N N N N N 5.447  -0.756 -22.251 -3.770 3.414  2.134  H18 W3T 65 
W3T H19 H19 H 0 1 N N N N N N 7.153  2.162  -20.426 -1.895 1.381  -0.980 H19 W3T 66 
W3T H20 H20 H 0 1 N N N N N N 6.277  3.247  -21.558 -3.670 1.369  -1.220 H20 W3T 67 
W3T H21 H21 H 0 1 N N N N N N 1.325  2.160  -20.978 1.648  1.615  -1.880 H21 W3T 68 
W3T H22 H22 H 0 1 N N N N N N -5.535 3.756  -23.932 8.494  -1.392 -0.936 H22 W3T 69 
W3T H23 H23 H 0 1 N N N N N N -4.713 3.927  -26.193 7.978  -1.879 1.423  H23 W3T 70 
W3T H24 H24 H 0 1 N N N N N N -0.527 3.411  -27.044 4.163  -0.822 3.027  H24 W3T 71 
W3T H25 H25 H 0 1 N N N N N N 7.815  8.810  -24.794 -4.642 -5.953 -1.487 H25 W3T 72 
W3T H26 H26 H 0 1 N N N N N N 7.900  10.311 -23.812 -3.300 -5.094 -2.304 H26 W3T 73 
W3T H27 H27 H 0 1 N N N N N N 9.225  7.773  -23.499 -5.211 -3.923 -3.179 H27 W3T 74 
W3T H28 H28 H 0 1 N N N N N N 9.582  9.384  -22.789 -6.098 -4.034 -1.622 H28 W3T 75 
W3T H29 H29 H 0 1 N N N N N N 8.515  7.232  -21.220 -5.161 -1.820 -1.451 H29 W3T 76 
W3T H30 H30 H 0 1 N N N N N N 8.209  8.953  -20.806 -3.661 -2.297 -2.312 H30 W3T 77 
W3T H31 H31 H 0 1 N N N N N N 5.001  10.726 -23.191 -3.857 -5.237 1.683  H31 W3T 78 
W3T H32 H32 H 0 1 N N N N N N 4.075  9.210  -22.918 -4.917 -6.023 0.474  H32 W3T 79 
W3T H34 H34 H 0 1 N N N N N N -3.819 4.081  -28.246 6.275  -2.834 3.674  H34 W3T 80 
# 
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 
W3T O46 C45 SING N N 1  
W3T C45 C47 DOUB Y N 2  
W3T C45 C44 SING Y N 3  
W3T C47 C34 SING Y N 4  
W3T C44 C43 DOUB Y N 5  
W3T N48 C49 DOUB Y N 6  
W3T N48 C33 SING Y N 7  
W3T C34 C33 SING N N 8  
W3T C34 C35 DOUB Y N 9  
W3T C49 C29 SING Y N 10 
W3T C33 C31 DOUB Y N 11 
W3T C43 C35 SING Y N 12 
W3T C43 C42 SING Y N 13 
W3T N10 C09 SING N N 14 
W3T N10 C11 SING N N 15 
W3T N10 C28 SING N N 16 
W3T C29 C09 DOUB Y N 17 
W3T C29 C30 SING Y N 18 
W3T C31 C30 SING Y N 19 
W3T C31 F32 SING N N 20 
W3T C35 C36 SING Y N 21 
W3T C09 N08 SING Y N 22 
W3T C11 C12 SING N N 23 
W3T C30 N50 DOUB Y N 24 
W3T C28 C25 SING N N 25 
W3T C52 N51 SING N N 26 
W3T C52 C53 SING N N 27 
W3T C42 C41 DOUB Y N 28 
W3T N08 C07 DOUB Y N 29 
W3T N50 C07 SING Y N 30 
W3T N51 C55 SING N N 31 
W3T N51 C04 SING N N 32 
W3T C07 O06 SING N N 33 
W3T C53 C54 SING N N 34 
W3T C15 C14 SING N N 35 
W3T O24 C14 DOUB N N 36 
W3T C14 N13 SING N N 37 
W3T N13 C12 SING N N 38 
W3T N13 C25 SING N N 39 
W3T C55 C02 SING N N 40 
W3T C12 C27 SING N N 41 
W3T C36 C37 SING N N 42 
W3T C36 C39 DOUB Y N 43 
W3T C25 C26 SING N N 44 
W3T O06 C05 SING N N 45 
W3T C05 C04 SING N N 46 
W3T C41 C39 SING Y N 47 
W3T C37 C38 TRIP N N 48 
W3T C04 C54 SING N N 49 
W3T C04 C03 SING N N 50 
W3T C39 F40 SING N N 51 
W3T C26 C27 SING N N 52 
W3T C02 F01 SING N N 53 
W3T C02 C03 SING N N 54 
W3T C26 H1  SING N N 55 
W3T C26 H2  SING N N 56 
W3T C28 H3  SING N N 57 
W3T C28 H4  SING N N 58 
W3T C41 H5  SING N N 59 
W3T C49 H6  SING N N 60 
W3T C02 H7  SING N N 61 
W3T C03 H8  SING N N 62 
W3T C03 H9  SING N N 63 
W3T C05 H10 SING N N 64 
W3T C05 H11 SING N N 65 
W3T C11 H12 SING N N 66 
W3T C11 H13 SING N N 67 
W3T C12 H14 SING N N 68 
W3T C15 H15 SING N N 69 
W3T C15 H16 SING N N 70 
W3T C15 H17 SING N N 71 
W3T C25 H18 SING N N 72 
W3T C27 H19 SING N N 73 
W3T C27 H20 SING N N 74 
W3T C38 H21 SING N N 75 
W3T C42 H22 SING N N 76 
W3T C44 H23 SING N N 77 
W3T C47 H24 SING N N 78 
W3T C52 H25 SING N N 79 
W3T C52 H26 SING N N 80 
W3T C53 H27 SING N N 81 
W3T C53 H28 SING N N 82 
W3T C54 H29 SING N N 83 
W3T C54 H30 SING N N 84 
W3T C55 H31 SING N N 85 
W3T C55 H32 SING N N 86 
W3T O46 H34 SING N N 87 
# 
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 
W3T InChI            InChI                1.06  "InChI=1S/C35H33F3N6O3/c1-3-25-28(37)8-5-20-11-24(46)12-26(29(20)25)31-30(38)32-27(14-39-31)33(42-16-22-6-7-23(17-42)44(22)19(2)45)41-34(40-32)47-18-35-9-4-10-43(35)15-21(36)13-35/h1,5,8,11-12,14,21-23,46H,4,6-7,9-10,13,15-18H2,2H3/t21-,22-,23+,35+/m1/s1" 
W3T InChIKey         InChI                1.06  WZSXTLIRLWGGQT-BEOMGMIOSA-N                                                                                                                                                                                                                                     
W3T SMILES_CANONICAL CACTVS               3.385 "CC(=O)N1[C@H]2CC[C@@H]1CN(C2)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc6c(F)c(ncc36)c7cc(O)cc8ccc(F)c(C#C)c78"                                                                                                                                                          
W3T SMILES           CACTVS               3.385 "CC(=O)N1[CH]2CC[CH]1CN(C2)c3nc(OC[C]45CCCN4C[CH](F)C5)nc6c(F)c(ncc36)c7cc(O)cc8ccc(F)c(C#C)c78"                                                                                                                                                                
W3T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1[C@@H]2CC[C@H]1CN(C2)c3c4cnc(c(c4nc(n3)OC[C@@]56CCCN5C[C@@H](C6)F)F)c7cc(cc8c7c(c(cc8)F)C#C)O"                                                                                                                                                         
W3T SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)N1C2CCC1CN(C2)c3c4cnc(c(c4nc(n3)OCC56CCCN5CC(C6)F)F)c7cc(cc8c7c(c(cc8)F)C#C)O"                                                                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           W3T 
_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        "1-[(1~{S},5~{R})-3-[7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
W3T "Create component"   2023-09-19 PDBJ 
W3T "Initial release"    2024-09-11 RCSB 
W3T "Initial release"    2024-09-27 RCSB 
W3T "Modify coordinates" 2024-09-27 PDBJ 
W3T "Modify PCM"         2024-10-02 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            W3T 
_pdbx_chem_comp_pcm.modified_residue_id                ASP 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C15 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OD2 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
