data_9XO
# 
_chem_comp.id                                    9XO 
_chem_comp.name                                  "(1~{S})-1-(4-fluorophenyl)-~{N},~{N}-dimethyl-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H31 F N10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-17 
_chem_comp.pdbx_modified_date                    2023-12-22 
_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                        526.611 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9XO 
_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        8PQB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
9XO C10 C1  C 0 1 Y N N N N N 18.157 -2.865 22.026 -3.407  -2.140 0.025  C10 9XO 1  
9XO C13 C2  C 0 1 N N N N N N 20.142 0.015  20.829 -0.806  0.314  0.044  C13 9XO 2  
9XO C15 C3  C 0 1 Y N N N N N 20.411 0.784  18.560 1.509   0.018  0.335  C15 9XO 3  
9XO C17 C4  C 0 1 Y N N N N N 20.269 1.591  16.406 3.578   -0.452 -0.555 C17 9XO 4  
9XO C20 C5  C 0 1 N N N N N N 20.686 5.364  16.694 5.340   1.416  -2.399 C20 9XO 5  
9XO C22 C6  C 0 1 N N N N N N 22.994 3.560  15.853 6.742   3.303  -0.881 C22 9XO 6  
9XO C24 C7  C 0 1 Y N N N N N 19.340 4.083  15.053 6.339   0.439  -0.350 C24 9XO 7  
9XO C26 C8  C 0 1 Y N N N N N 18.226 3.983  12.914 7.143   -1.041 1.352  C26 9XO 8  
9XO C01 C9  C 0 1 N N N N N N 20.972 -0.365 29.424 -10.242 3.138  -0.052 C01 9XO 9  
9XO C04 C10 C 0 1 Y N N N N N 18.885 -3.015 28.233 -6.787  2.415  0.707  C04 9XO 10 
9XO C05 C11 C 0 1 Y N N N N N 19.161 -2.331 27.054 -7.200  1.198  0.133  C05 9XO 11 
9XO C06 C12 C 0 1 Y N N N N N 18.634 -2.719 25.665 -6.357  -0.011 -0.063 C06 9XO 12 
9XO C07 C13 C 0 1 Y N N N N N 17.644 -3.638 25.450 -6.761  -1.204 -0.624 C07 9XO 13 
9XO C09 C14 C 0 1 Y N N N N N 18.241 -2.902 23.441 -4.623  -1.424 -0.071 C09 9XO 14 
9XO C12 C15 C 0 1 N N N N N N 20.033 -1.229 21.691 -2.163  -0.083 0.636  C12 9XO 15 
9XO C18 C16 C 0 1 Y N N N N N 20.536 2.875  16.878 3.921   0.886  -0.437 C18 9XO 16 
9XO C19 C17 C 0 1 N N S N N N 20.617 4.055  15.899 5.278   1.375  -0.871 C19 9XO 17 
9XO C23 C18 C 0 1 N N N N N N 22.220 5.140  14.339 5.538   2.707  1.133  C23 9XO 18 
9XO C25 C19 C 0 1 Y N N N N N 19.378 3.946  13.667 6.174   -0.179 0.875  C25 9XO 19 
9XO C27 C20 C 0 1 Y N N N N N 17.010 4.134  13.553 8.280   -1.285 0.601  C27 9XO 20 
9XO C29 C21 C 0 1 Y N N N N N 16.954 4.263  14.932 8.448   -0.662 -0.624 C29 9XO 21 
9XO C30 C22 C 0 1 Y N N N N N 18.118 4.236  15.681 7.474   0.196  -1.100 C30 9XO 22 
9XO C31 C23 C 0 1 Y N N N N N 20.723 3.039  18.253 2.989   1.763  0.096  C31 9XO 23 
9XO C33 C24 C 0 1 N N N N N N 19.619 -1.479 18.881 0.126   -1.876 0.510  C33 9XO 24 
9XO C34 C25 C 0 1 N N N N N N 19.258 -2.586 19.861 -1.193  -2.362 1.121  C34 9XO 25 
9XO C36 C26 C 0 1 Y N N N N N 16.452 -4.499 22.095 -4.420  -3.984 -0.947 C36 9XO 26 
9XO C38 C27 C 0 1 Y N N N N N 19.025 -2.243 24.446 -5.004  -0.147 0.288  C38 9XO 27 
9XO C39 C28 C 0 1 Y N N N N N 19.969 -1.268 27.376 -8.513  1.328  -0.209 C39 9XO 28 
9XO F28 F1  F 0 1 N N N N N N 15.864 4.162  12.818 9.229   -2.128 1.065  F28 9XO 29 
9XO N02 N1  N 0 1 Y N N N N N 20.164 -1.312 28.674 -8.903  2.573  0.137  N02 9XO 30 
9XO N03 N2  N 0 1 Y N N N N N 19.517 -2.379 29.224 -7.807  3.232  0.706  N03 9XO 31 
9XO N08 N3  N 0 1 Y N N N N N 17.437 -3.721 24.089 -5.718  -2.056 -0.630 N08 9XO 32 
9XO N11 N4  N 0 1 N N N N N N 18.949 -2.023 21.161 -2.289  -1.547 0.577  N11 9XO 33 
9XO N14 N5  N 0 1 N N N N N N 20.369 -0.360 19.444 0.259   -0.430 0.729  N14 9XO 34 
9XO N16 N6  N 0 1 Y N N N N N 20.218 0.590  17.264 2.378   -0.848 -0.165 N16 9XO 35 
9XO N21 N7  N 0 1 N N N N N N 21.834 3.926  15.052 5.508   2.723  -0.335 N21 9XO 36 
9XO N32 N8  N 0 1 Y N N N N N 20.661 1.989  19.057 1.804   1.303  0.462  N32 9XO 37 
9XO N35 N9  N 0 1 Y N N N N N 17.258 -3.649 21.394 -3.355  -3.386 -0.415 N35 9XO 38 
9XO N37 N10 N 0 1 Y N N N N N 16.532 -4.528 23.433 -5.568  -3.377 -1.075 N37 9XO 39 
9XO H1  H1  H 0 1 N N N N N N 20.982 0.631  21.182 -0.790  0.075  -1.020 H1  9XO 40 
9XO H2  H2  H 0 1 N N N N N N 19.208 0.592  20.902 -0.649  1.384  0.180  H2  9XO 41 
9XO H3  H3  H 0 1 N N N N N N 20.106 1.418  15.352 4.281   -1.162 -0.966 H3  9XO 42 
9XO H4  H4  H 0 1 N N N N N N 19.787 5.461  17.321 5.170   0.415  -2.797 H4  9XO 43 
9XO H5  H5  H 0 1 N N N N N N 21.580 5.357  17.334 4.573   2.092  -2.776 H5  9XO 44 
9XO H6  H6  H 0 1 N N N N N N 20.740 6.214  15.997 6.323   1.769  -2.713 H6  9XO 45 
9XO H7  H7  H 0 1 N N N N N N 22.773 2.645  16.422 7.586   2.658  -0.636 H7  9XO 46 
9XO H8  H8  H 0 1 N N N N N N 23.855 3.381  15.192 6.654   3.391  -1.964 H8  9XO 47 
9XO H9  H9  H 0 1 N N N N N N 23.231 4.377  16.550 6.902   4.290  -0.447 H9  9XO 48 
9XO H10 H10 H 0 1 N N N N N N 18.272 3.895  11.839 7.012   -1.527 2.307  H10 9XO 49 
9XO H11 H11 H 0 1 N N N N N N 20.975 -0.646 30.487 -10.850 2.934  0.829  H11 9XO 50 
9XO H12 H12 H 0 1 N N N N N N 22.002 -0.377 29.039 -10.165 4.215  -0.199 H12 9XO 51 
9XO H13 H13 H 0 1 N N N N N N 20.551 0.645  29.313 -10.707 2.684  -0.927 H13 9XO 52 
9XO H14 H14 H 0 1 N N N N N N 18.272 -3.899 28.330 -5.799  2.634  1.086  H14 9XO 53 
9XO H15 H15 H 0 1 N N N N N N 17.119 -4.198 26.210 -7.751  -1.421 -0.998 H15 9XO 54 
9XO H16 H16 H 0 1 N N N N N N 20.973 -1.799 21.650 -2.220  0.248  1.673  H16 9XO 55 
9XO H17 H17 H 0 1 N N N N N N 19.820 -0.948 22.733 -2.964  0.380  0.060  H17 9XO 56 
9XO H18 H18 H 0 1 N N N N N N 21.384 5.477  13.708 5.527   3.731  1.508  H18 9XO 57 
9XO H19 H19 H 0 1 N N N N N N 22.472 5.927  15.065 4.665   2.174  1.509  H19 9XO 58 
9XO H20 H20 H 0 1 N N N N N N 23.095 4.931  13.707 6.444   2.206  1.473  H20 9XO 59 
9XO H21 H21 H 0 1 N N N N N N 20.329 3.808  13.174 5.286   0.012  1.461  H21 9XO 60 
9XO H22 H22 H 0 1 N N N N N N 16.000 4.385  15.423 9.334   -0.851 -1.210 H22 9XO 61 
9XO H23 H23 H 0 1 N N N N N N 18.071 4.334  16.755 7.600   0.676  -2.060 H23 9XO 62 
9XO H24 H24 H 0 1 N N N N N N 20.918 4.021  18.659 3.224   2.812  0.202  H24 9XO 63 
9XO H25 H25 H 0 1 N N N N N N 18.684 -1.082 18.459 0.959   -2.395 0.984  H25 9XO 64 
9XO H26 H26 H 0 1 N N N N N N 20.225 -1.923 18.077 0.129   -2.084 -0.560 H26 9XO 65 
9XO H27 H27 H 0 1 N N N N N N 18.381 -3.133 19.484 -1.352  -3.409 0.863  H27 9XO 66 
9XO H28 H28 H 0 1 N N N N N N 20.108 -3.277 19.957 -1.157  -2.251 2.205  H28 9XO 67 
9XO H29 H29 H 0 1 N N N N N N 15.756 -5.142 21.577 -4.326  -5.001 -1.296 H29 9XO 68 
9XO H30 H30 H 0 1 N N N N N N 19.790 -1.501 24.270 -4.381  0.604  0.751  H30 9XO 69 
9XO H31 H31 H 0 1 N N N N N N 20.368 -0.535 26.691 -9.130  0.572  -0.672 H31 9XO 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 
9XO F28 C27 SING N N 1  
9XO C26 C27 DOUB Y N 2  
9XO C26 C25 SING Y N 3  
9XO C27 C29 SING Y N 4  
9XO C25 C24 DOUB Y N 5  
9XO C23 N21 SING N N 6  
9XO C29 C30 DOUB Y N 7  
9XO N21 C22 SING N N 8  
9XO N21 C19 SING N N 9  
9XO C24 C30 SING Y N 10 
9XO C24 C19 SING N N 11 
9XO C19 C20 SING N N 12 
9XO C19 C18 SING N N 13 
9XO C17 C18 DOUB Y N 14 
9XO C17 N16 SING Y N 15 
9XO C18 C31 SING Y N 16 
9XO N16 C15 DOUB Y N 17 
9XO C31 N32 DOUB Y N 18 
9XO C15 N32 SING Y N 19 
9XO C15 N14 SING N N 20 
9XO C33 N14 SING N N 21 
9XO C33 C34 SING N N 22 
9XO N14 C13 SING N N 23 
9XO C34 N11 SING N N 24 
9XO C13 C12 SING N N 25 
9XO N11 C12 SING N N 26 
9XO N11 C10 SING N N 27 
9XO N35 C10 DOUB Y N 28 
9XO N35 C36 SING Y N 29 
9XO C10 C09 SING Y N 30 
9XO C36 N37 DOUB Y N 31 
9XO N37 N08 SING Y N 32 
9XO C09 N08 SING Y N 33 
9XO C09 C38 DOUB Y N 34 
9XO N08 C07 SING Y N 35 
9XO C38 C06 SING Y N 36 
9XO C07 C06 DOUB Y N 37 
9XO C06 C05 SING N N 38 
9XO C05 C39 DOUB Y N 39 
9XO C05 C04 SING Y N 40 
9XO C39 N02 SING Y N 41 
9XO C04 N03 DOUB Y N 42 
9XO N02 N03 SING Y N 43 
9XO N02 C01 SING N N 44 
9XO C13 H1  SING N N 45 
9XO C13 H2  SING N N 46 
9XO C17 H3  SING N N 47 
9XO C20 H4  SING N N 48 
9XO C20 H5  SING N N 49 
9XO C20 H6  SING N N 50 
9XO C22 H7  SING N N 51 
9XO C22 H8  SING N N 52 
9XO C22 H9  SING N N 53 
9XO C26 H10 SING N N 54 
9XO C01 H11 SING N N 55 
9XO C01 H12 SING N N 56 
9XO C01 H13 SING N N 57 
9XO C04 H14 SING N N 58 
9XO C07 H15 SING N N 59 
9XO C12 H16 SING N N 60 
9XO C12 H17 SING N N 61 
9XO C23 H18 SING N N 62 
9XO C23 H19 SING N N 63 
9XO C23 H20 SING N N 64 
9XO C25 H21 SING N N 65 
9XO C29 H22 SING N N 66 
9XO C30 H23 SING N N 67 
9XO C31 H24 SING N N 68 
9XO C33 H25 SING N N 69 
9XO C33 H26 SING N N 70 
9XO C34 H27 SING N N 71 
9XO C34 H28 SING N N 72 
9XO C36 H29 SING N N 73 
9XO C38 H30 SING N N 74 
9XO C39 H31 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 
9XO InChI            InChI                1.06  "InChI=1S/C28H31FN10/c1-28(35(2)3,22-5-7-24(29)8-6-22)23-15-30-27(31-16-23)38-11-9-37(10-12-38)26-25-13-20(18-39(25)34-19-32-26)21-14-33-36(4)17-21/h5-8,13-19H,9-12H2,1-4H3/t28-/m0/s1" 
9XO InChIKey         InChI                1.06  UDARLCIFKQITPT-NDEPHWFRSA-N                                                                                                                                                              
9XO SMILES_CANONICAL CACTVS               3.385 "CN(C)[C@@](C)(c1ccc(F)cc1)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cnn(C)c6"                                                                                                                
9XO SMILES           CACTVS               3.385 "CN(C)[C](C)(c1ccc(F)cc1)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cnn(C)c6"                                                                                                                  
9XO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@](c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C)N(C)C"                                                                                                                 
9XO SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C)N(C)C"                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           9XO 
_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~{S})-1-(4-fluorophenyl)-~{N},~{N}-dimethyl-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9XO "Create component" 2023-07-17 PDBE 
9XO "Initial release"  2023-12-27 RCSB 
# 
