data_9JI
# 
_chem_comp.id                                    9JI 
_chem_comp.name                                  "(1~{S})-1-(4-fluorophenyl)-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                               "C26 H27 F N10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-14 
_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                        498.558 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9JI 
_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        8PQG 
_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 
9JI C1  C1  C 0 1 Y N N N N N -26.501 -28.252 55.123 -4.296 3.205  -0.167 C1  9JI 1  
9JI C2  C2  C 0 1 Y N N N N N -26.213 -26.921 55.459 -5.324 2.267  0.044  C2  9JI 2  
9JI C3  C3  C 0 1 Y N N N N N -24.881 -26.300 55.650 -5.191 0.788  -0.028 C3  9JI 3  
9JI C4  C4  C 0 1 Y N N N N N -24.668 -24.981 56.014 -6.197 -0.133 0.178  C4  9JI 4  
9JI C5  C5  C 0 1 Y N N N N N -22.628 -25.946 55.750 -4.348 -1.268 -0.286 C5  9JI 5  
9JI C6  C6  C 0 1 Y N N N N N -21.191 -25.900 55.765 -3.609 -2.457 -0.493 C6  9JI 6  
9JI N   N1  N 0 1 Y N N N N N -28.369 -27.265 55.271 -6.160 4.275  0.295  N   9JI 7  
9JI C   C7  C 0 1 N N N N N N -29.819 -27.118 55.233 -7.092 5.378  0.543  C   9JI 8  
9JI C10 C8  C 0 1 Y N N N N N -15.356 -30.333 55.889 2.892  0.449  0.713  C10 9JI 9  
9JI C11 C9  C 0 1 Y N N N N N -15.677 -31.544 56.476 3.920  -0.419 1.043  C11 9JI 10 
9JI C7  C10 C 0 1 N N N N N N -20.629 -28.273 55.961 -1.349 -3.473 -0.394 C7  9JI 11 
9JI C8  C11 C 0 1 N N N N N N -19.915 -29.315 55.130 -0.149 -2.846 0.324  C8  9JI 12 
9JI C9  C12 C 0 1 Y N N N N N -17.543 -29.865 55.546 1.632  -1.342 0.004  C9  9JI 13 
9JI C12 C13 C 0 1 N N S N N N -14.598 -32.506 56.983 5.206  0.099  1.633  C12 9JI 14 
9JI C13 C14 C 0 1 N N N N N N -15.225 -33.848 57.363 4.897  1.229  2.618  C13 9JI 15 
9JI C14 C15 C 0 1 Y N N N N N -13.834 -31.920 58.175 6.090  0.623  0.530  C14 9JI 16 
9JI C15 C16 C 0 1 Y N N N N N -14.519 -31.388 59.261 5.688  1.714  -0.218 C15 9JI 17 
9JI C16 C17 C 0 1 Y N N N N N -13.842 -30.844 60.338 6.498  2.195  -1.229 C16 9JI 18 
9JI C17 C18 C 0 1 Y N N N N N -12.474 -30.840 60.307 7.712  1.584  -1.493 C17 9JI 19 
9JI C18 C19 C 0 1 Y N N N N N -11.753 -31.364 59.268 8.113  0.491  -0.744 C18 9JI 20 
9JI C19 C20 C 0 1 Y N N N N N -12.443 -31.904 58.198 7.304  0.015  0.270  C19 9JI 21 
9JI C20 C21 C 0 1 Y N N N N N -17.029 -31.825 56.553 3.741  -1.775 0.818  C20 9JI 22 
9JI C21 C22 C 0 1 N N N N N N -18.178 -27.674 54.590 -0.492 -0.720 -0.792 C21 9JI 23 
9JI C22 C23 C 0 1 N N N N N N -18.913 -26.640 55.418 -1.714 -1.263 -1.558 C22 9JI 24 
9JI C23 C24 C 0 1 Y N N N N N -21.356 -23.721 56.396 -5.516 -3.707 -0.083 C23 9JI 25 
9JI C24 C25 C 0 1 Y N N N N N -23.583 -26.908 55.481 -4.020 0.072  -0.326 C24 9JI 26 
9JI C25 C26 C 0 1 Y N N N N N -27.456 -26.319 55.543 -6.463 2.960  0.328  C25 9JI 27 
9JI F   F1  F 0 1 N N N N N N -11.803 -30.256 61.336 8.504  2.053  -2.482 F   9JI 28 
9JI N1  N2  N 0 1 Y N N N N N -27.802 -28.468 55.011 -4.799 4.401  -0.010 N1  9JI 29 
9JI N2  N3  N 0 1 Y N N N N N -23.323 -24.799 56.072 -5.690 -1.370 0.025  N2  9JI 30 
9JI N3  N4  N 0 1 N N N N N N -20.350 -26.932 55.440 -2.266 -2.400 -0.805 N3  9JI 31 
9JI N4  N5  N 0 1 N N N N N N -18.482 -29.025 55.064 0.451  -1.818 -0.537 N4  9JI 32 
9JI N5  N6  N 0 1 Y N N N N N -16.269 -29.480 55.417 1.774  -0.039 0.202  N5  9JI 33 
9JI N6  N7  N 0 1 N N N N N N -13.654 -32.797 55.894 5.896  -0.990 2.337  N6  9JI 34 
9JI N7  N8  N 0 1 Y N N N N N -17.978 -31.003 56.095 2.600  -2.197 0.299  N7  9JI 35 
9JI N8  N9  N 0 1 Y N N N N N -20.565 -24.763 56.100 -4.221 -3.624 -0.382 N8  9JI 36 
9JI N9  N10 N 0 1 Y N N N N N -22.693 -23.625 56.412 -6.255 -2.651 0.119  N9  9JI 37 
9JI H1  H1  H 0 1 N N N N N N -25.749 -29.012 54.973 -3.270 2.977  -0.411 H1  9JI 38 
9JI H2  H2  H 0 1 N N N N N N -25.427 -24.239 56.214 -7.222 0.101  0.423  H2  9JI 39 
9JI H3  H3  H 0 1 N N N N N N -30.279 -28.084 54.978 -7.091 5.623  1.605  H3  9JI 40 
9JI H4  H4  H 0 1 N N N N N N -30.180 -26.789 56.219 -6.782 6.251  -0.032 H4  9JI 41 
9JI H5  H5  H 0 1 N N N N N N -30.092 -26.370 54.474 -8.096 5.081  0.239  H5  9JI 42 
9JI H6  H6  H 0 1 N N N N N N -14.313 -30.063 55.808 3.000  1.511  0.876  H6  9JI 43 
9JI H7  H7  H 0 1 N N N N N N -21.713 -28.459 55.924 -1.005 -4.018 -1.273 H7  9JI 44 
9JI H8  H8  H 0 1 N N N N N N -20.281 -28.338 57.002 -1.864 -4.156 0.282  H8  9JI 45 
9JI H9  H9  H 0 1 N N N N N N -20.332 -29.314 54.112 -0.481 -2.390 1.257  H9  9JI 46 
9JI H10 H10 H 0 1 N N N N N N -20.063 -30.305 55.586 0.590  -3.617 0.539  H10 9JI 47 
9JI H11 H11 H 0 1 N N N N N N -15.947 -33.698 58.179 4.258  0.850  3.415  H11 9JI 48 
9JI H12 H12 H 0 1 N N N N N N -15.742 -34.271 56.489 5.827  1.604  3.044  H12 9JI 49 
9JI H13 H13 H 0 1 N N N N N N -14.437 -34.540 57.693 4.385  2.036  2.095  H13 9JI 50 
9JI H14 H14 H 0 1 N N N N N N -15.599 -31.399 59.264 4.741  2.191  -0.012 H14 9JI 51 
9JI H15 H15 H 0 1 N N N N N N -14.379 -30.434 61.180 6.184  3.048  -1.813 H15 9JI 52 
9JI H16 H16 H 0 1 N N N N N N -10.673 -31.356 59.283 9.060  0.014  -0.949 H16 9JI 53 
9JI H17 H17 H 0 1 N N N N N N -11.893 -32.320 57.367 7.619  -0.835 0.858  H17 9JI 54 
9JI H18 H18 H 0 1 N N N N N N -17.334 -32.757 57.007 4.523  -2.478 1.063  H18 9JI 55 
9JI H19 H19 H 0 1 N N N N N N -17.095 -27.498 54.670 -0.001 0.049  -1.388 H19 9JI 56 
9JI H20 H20 H 0 1 N N N N N N -18.488 -27.582 53.539 -0.819 -0.294 0.156  H20 9JI 57 
9JI H21 H21 H 0 1 N N N N N N -18.524 -26.656 56.447 -2.466 -0.480 -1.649 H21 9JI 58 
9JI H22 H22 H 0 1 N N N N N N -18.752 -25.644 54.980 -1.406 -1.597 -2.549 H22 9JI 59 
9JI H23 H23 H 0 1 N N N N N N -20.832 -22.815 56.664 -5.972 -4.684 -0.006 H23 9JI 60 
9JI H24 H24 H 0 1 N N N N N N -23.392 -27.932 55.195 -3.048 0.491  -0.544 H24 9JI 61 
9JI H25 H25 H 0 1 N N N N N N -27.654 -25.285 55.782 -7.433 2.534  0.540  H25 9JI 62 
9JI H26 H26 H 0 1 N N N N N N -12.949 -33.425 56.223 5.351  -1.315 3.122  H26 9JI 63 
9JI H27 H27 H 0 1 N N N N N N -14.145 -33.217 55.131 6.112  -1.748 1.708  H27 9JI 64 
# 
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 
9JI C21 N4  SING N N 1  
9JI C21 C22 SING N N 2  
9JI N1  C1  DOUB Y N 3  
9JI N1  N   SING Y N 4  
9JI N4  C8  SING N N 5  
9JI N4  C9  SING N N 6  
9JI C1  C2  SING Y N 7  
9JI C8  C7  SING N N 8  
9JI C   N   SING N N 9  
9JI N   C25 SING Y N 10 
9JI N5  C9  DOUB Y N 11 
9JI N5  C10 SING Y N 12 
9JI C22 N3  SING N N 13 
9JI N3  C6  SING N N 14 
9JI N3  C7  SING N N 15 
9JI C2  C25 DOUB Y N 16 
9JI C2  C3  SING N N 17 
9JI C24 C3  SING Y N 18 
9JI C24 C5  DOUB Y N 19 
9JI C9  N7  SING Y N 20 
9JI C3  C4  DOUB Y N 21 
9JI C5  C6  SING Y N 22 
9JI C5  N2  SING Y N 23 
9JI C6  N8  DOUB Y N 24 
9JI C10 C11 DOUB Y N 25 
9JI N6  C12 SING N N 26 
9JI C4  N2  SING Y N 27 
9JI N2  N9  SING Y N 28 
9JI N7  C20 DOUB Y N 29 
9JI N8  C23 SING Y N 30 
9JI C23 N9  DOUB Y N 31 
9JI C11 C20 SING Y N 32 
9JI C11 C12 SING N N 33 
9JI C12 C13 SING N N 34 
9JI C12 C14 SING N N 35 
9JI C14 C19 DOUB Y N 36 
9JI C14 C15 SING Y N 37 
9JI C19 C18 SING Y N 38 
9JI C15 C16 DOUB Y N 39 
9JI C18 C17 DOUB Y N 40 
9JI C17 C16 SING Y N 41 
9JI C17 F   SING N N 42 
9JI C1  H1  SING N N 43 
9JI C4  H2  SING N N 44 
9JI C   H3  SING N N 45 
9JI C   H4  SING N N 46 
9JI C   H5  SING N N 47 
9JI C10 H6  SING N N 48 
9JI C7  H7  SING N N 49 
9JI C7  H8  SING N N 50 
9JI C8  H9  SING N N 51 
9JI C8  H10 SING N N 52 
9JI C13 H11 SING N N 53 
9JI C13 H12 SING N N 54 
9JI C13 H13 SING N N 55 
9JI C15 H14 SING N N 56 
9JI C16 H15 SING N N 57 
9JI C18 H16 SING N N 58 
9JI C19 H17 SING N N 59 
9JI C20 H18 SING N N 60 
9JI C21 H19 SING N N 61 
9JI C21 H20 SING N N 62 
9JI C22 H21 SING N N 63 
9JI C22 H22 SING N N 64 
9JI C23 H23 SING N N 65 
9JI C24 H24 SING N N 66 
9JI C25 H25 SING N N 67 
9JI N6  H26 SING N N 68 
9JI N6  H27 SING N N 69 
# 
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 
9JI InChI            InChI                1.06  "InChI=1S/C26H27FN10/c1-26(28,20-3-5-22(27)6-4-20)21-13-29-25(30-14-21)36-9-7-35(8-10-36)24-23-11-18(16-37(23)33-17-31-24)19-12-32-34(2)15-19/h3-6,11-17H,7-10,28H2,1-2H3/t26-/m0/s1" 
9JI InChIKey         InChI                1.06  DWYRIWUZIJHQKQ-SANMLTNESA-N                                                                                                                                                           
9JI SMILES_CANONICAL CACTVS               3.385 "Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncc(cn5)[C@@](C)(N)c6ccc(F)cc6)c3c2"                                                                                                                 
9JI SMILES           CACTVS               3.385 "Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncc(cn5)[C](C)(N)c6ccc(F)cc6)c3c2"                                                                                                                   
9JI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@](c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C)N"                                                                                                                  
9JI SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C)N"                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           9JI 
_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)-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 
9JI "Create component" 2023-07-14 PDBE 
9JI "Initial release"  2023-12-27 RCSB 
# 
