data_9OO
# 
_chem_comp.id                                    9OO 
_chem_comp.name                                  "(1~{S})-~{N}-ethyl-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                               "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                     2023-07-14 
_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                        526.611 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9OO 
_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        8PQI 
_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 
9OO C15 C1  C 0 1 N N N N N N 10.655 -1.346  9.115  -0.942 -1.130 1.313  C15 9OO 1  
9OO C17 C2  C 0 1 Y N N N N N 11.578 0.882   8.694  1.377  -1.385 1.015  C17 9OO 2  
9OO C20 C3  C 0 1 Y N N N N N 13.553 2.723   9.074  3.737  -0.131 1.178  C20 9OO 3  
9OO C21 C4  C 0 1 Y N N N N N 13.846 1.367   8.916  2.892  -0.197 2.276  C21 9OO 4  
9OO C23 C5  C 0 1 N N S N N N 14.697 3.768   9.307  5.065  0.575  1.270  C23 9OO 5  
9OO C24 C6  C 0 1 N N N N N N 15.943 2.982   9.685  4.984  1.678  2.327  C24 9OO 6  
9OO C25 C7  C 0 1 Y N N N N N 14.367 4.702   10.515 5.404  1.184  -0.066 C25 9OO 7  
9OO C26 C8  C 0 1 Y N N N N N 13.781 4.173   11.656 4.408  1.750  -0.840 C26 9OO 8  
9OO C27 C9  C 0 1 Y N N N N N 13.489 4.998   12.751 4.718  2.309  -2.065 C27 9OO 9  
9OO C01 C10 C 0 1 N N N N N N 7.194  -11.082 9.668  -7.511 5.095  0.634  C01 9OO 10 
9OO C04 C11 C 0 1 Y N N N N N 8.841  -7.893  9.220  -4.812 2.768  1.214  C04 9OO 11 
9OO C05 C12 C 0 1 Y N N N N N 7.582  -7.498  9.655  -5.628 2.026  0.339  C05 9OO 12 
9OO C06 C13 C 0 1 Y N N N N N 7.102  -6.051  9.849  -5.360 0.650  -0.157 C06 9OO 13 
9OO C07 C14 C 0 1 Y N N N N N 5.940  -5.679  10.452 -6.158 -0.078 -1.014 C07 9OO 14 
9OO C09 C15 C 0 1 Y N N N N N 6.939  -3.811  9.822  -4.401 -1.338 -0.517 C09 9OO 15 
9OO C10 C16 C 0 1 Y N N N N N 7.073  -2.410  9.679  -3.625 -2.519 -0.597 C10 9OO 16 
9OO C12 C17 C 0 1 N N N N N N 7.918  -0.431  8.742  -1.328 -3.436 -0.419 C12 9OO 17 
9OO C13 C18 C 0 1 N N N N N N 9.115  0.523   8.674  -0.056 -2.582 -0.415 C13 9OO 18 
9OO C16 C19 C 0 1 N N N N N N 9.427  -1.903  9.842  -2.250 -1.925 1.380  C16 9OO 19 
9OO C19 C20 C 0 1 Y N N N N N 12.189 3.088   9.046  3.332  -0.728 -0.005 C19 9OO 20 
9OO C28 C21 C 0 1 Y N N N N N 13.792 6.360   12.714 6.026  2.301  -2.518 C28 9OO 21 
9OO C29 C22 C 0 1 Y N N N N N 14.389 6.898   11.582 7.023  1.734  -1.742 C29 9OO 22 
9OO C30 C23 C 0 1 Y N N N N N 14.682 6.072   10.489 6.711  1.180  -0.515 C30 9OO 23 
9OO C33 C24 C 0 1 N N N N N N 13.954 5.149   7.381  6.213  -1.465 0.653  C33 9OO 24 
9OO C34 C25 C 0 1 N N N N N N 14.229 6.624   7.071  7.306  -2.448 1.079  C34 9OO 25 
9OO C36 C26 C 0 1 Y N N N N N 5.013  -2.121  10.769 -5.193 -3.447 -2.029 C36 9OO 26 
9OO C38 C27 C 0 1 Y N N N N N 7.748  -4.916  9.441  -4.245 -0.144 0.157  C38 9OO 27 
9OO C39 C28 C 0 1 Y N N N N N 6.831  -8.644  9.861  -6.708 2.797  0.029  C39 9OO 28 
9OO F31 F1  F 0 1 N N N N N N 13.501 7.152   13.795 6.330  2.847  -3.716 F31 9OO 29 
9OO N02 N1  N 0 1 Y N N N N N 7.603  -9.669  9.575  -6.573 3.970  0.683  N02 9OO 30 
9OO N03 N2  N 0 1 Y N N N N N 8.846  -9.240  9.178  -5.384 3.925  1.420  N03 9OO 31 
9OO N08 N3  N 0 1 Y N N N N N 5.878  -4.292  10.414 -5.583 -1.276 -1.230 N08 9OO 32 
9OO N11 N4  N 0 1 N N N N N N 8.239  -1.821  9.012  -2.438 -2.624 0.100  N11 9OO 33 
9OO N14 N5  N 0 1 N N N N N N 10.441 -0.042  8.487  0.155  -2.029 0.929  N14 9OO 34 
9OO N18 N6  N 0 1 Y N N N N N 11.267 2.147   8.846  2.161  -1.340 -0.052 N18 9OO 35 
9OO N22 N7  N 0 1 Y N N N N N 12.855 0.474   8.724  1.734  -0.825 2.161  N22 9OO 36 
9OO N32 N8  N 0 1 N N N N N N 15.049 4.560   8.145  6.107  -0.389 1.647  N32 9OO 37 
9OO N35 N9  N 0 1 Y N N N N N 6.117  -1.598  10.152 -4.051 -3.521 -1.347 N35 9OO 38 
9OO N37 N10 N 0 1 Y N N N N N 4.892  -3.462  10.903 -5.955 -2.388 -1.999 N37 9OO 39 
9OO H1  H1  H 0 1 N N N N N N 10.947 -2.062  8.332  -1.036 -0.335 0.573  H1  9OO 40 
9OO H2  H2  H 0 1 N N N N N N 11.472 -1.247  9.845  -0.730 -0.694 2.290  H2  9OO 41 
9OO H3  H3  H 0 1 N N N N N N 14.872 1.032   8.948  3.178  0.258  3.213  H3  9OO 42 
9OO H4  H4  H 0 1 N N N N N N 15.731 2.360   10.567 4.739  1.238  3.294  H4  9OO 43 
9OO H5  H5  H 0 1 N N N N N N 16.239 2.338   8.844  5.945  2.189  2.394  H5  9OO 44 
9OO H6  H6  H 0 1 N N N N N N 16.761 3.680   9.917  4.211  2.394  2.047  H6  9OO 45 
9OO H7  H7  H 0 1 N N N N N N 13.548 3.119   11.701 3.387  1.755  -0.486 H7  9OO 46 
9OO H8  H8  H 0 1 N N N N N N 13.026 4.576   13.631 3.939  2.751  -2.670 H8  9OO 47 
9OO H9  H9  H 0 1 N N N N N N 8.034  -11.728 9.372  -8.252 4.984  1.426  H9  9OO 48 
9OO H10 H10 H 0 1 N N N N N N 6.902  -11.312 10.703 -6.967 6.029  0.774  H10 9OO 49 
9OO H11 H11 H 0 1 N N N N N N 6.340  -11.261 8.998  -8.013 5.107  -0.334 H11 9OO 50 
9OO H12 H12 H 0 1 N N N N N N 9.663  -7.241  8.963  -3.878 2.437  1.644  H12 9OO 51 
9OO H13 H13 H 0 1 N N N N N N 5.202  -6.341  10.881 -7.091 0.258  -1.442 H13 9OO 52 
9OO H14 H14 H 0 1 N N N N N N 7.248  -0.077  9.539  -1.551 -3.755 -1.437 H14 9OO 53 
9OO H15 H15 H 0 1 N N N N N N 7.394  -0.386  7.776  -1.186 -4.311 0.216  H15 9OO 54 
9OO H16 H16 H 0 1 N N N N N N 9.133  1.089   9.617  0.799  -3.200 -0.692 H16 9OO 55 
9OO H17 H17 H 0 1 N N N N N N 8.934  1.212   7.836  -0.162 -1.767 -1.132 H17 9OO 56 
9OO H18 H18 H 0 1 N N N N N N 9.262  -1.323  10.762 -2.195 -2.652 2.190  H18 9OO 57 
9OO H19 H19 H 0 1 N N N N N N 9.611  -2.956  10.101 -3.083 -1.244 1.555  H19 9OO 58 
9OO H20 H20 H 0 1 N N N N N N 11.896 4.118   9.185  3.967  -0.695 -0.879 H20 9OO 59 
9OO H21 H21 H 0 1 N N N N N N 14.627 7.951   11.544 8.043  1.727  -2.095 H21 9OO 60 
9OO H22 H22 H 0 1 N N N N N N 15.156 6.493   9.615  7.489  0.741  0.092  H22 9OO 61 
9OO H23 H23 H 0 1 N N N N N N 13.026 5.072   7.966  6.466  -1.039 -0.318 H23 9OO 62 
9OO H24 H24 H 0 1 N N N N N N 13.839 4.599   6.436  5.260  -1.990 0.582  H24 9OO 63 
9OO H25 H25 H 0 1 N N N N N N 13.389 7.041   6.496  8.258  -1.923 1.150  H25 9OO 64 
9OO H26 H26 H 0 1 N N N N N N 14.341 7.182   8.012  7.052  -2.874 2.050  H26 9OO 65 
9OO H27 H27 H 0 1 N N N N N N 15.154 6.708   6.482  7.384  -3.246 0.342  H27 9OO 66 
9OO H28 H28 H 0 1 N N N N N N 4.242  -1.466  11.147 -5.499 -4.292 -2.628 H28 9OO 67 
9OO H29 H29 H 0 1 N N N N N N 8.696  -4.868  8.926  -3.423 0.128  0.804  H29 9OO 68 
9OO H30 H30 H 0 1 N N N N N N 5.804  -8.687  10.194 -7.524 2.520  -0.621 H30 9OO 69 
9OO H31 H31 H 0 1 N N N N N N 15.565 3.970   7.524  5.936  -0.764 2.569  H31 9OO 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 
9OO C34 C33 SING N N 1  
9OO C33 N32 SING N N 2  
9OO N32 C23 SING N N 3  
9OO N14 C13 SING N N 4  
9OO N14 C17 SING N N 5  
9OO N14 C15 SING N N 6  
9OO C13 C12 SING N N 7  
9OO C17 N22 DOUB Y N 8  
9OO C17 N18 SING Y N 9  
9OO N22 C21 SING Y N 10 
9OO C12 N11 SING N N 11 
9OO N18 C19 DOUB Y N 12 
9OO C21 C20 DOUB Y N 13 
9OO N11 C10 SING N N 14 
9OO N11 C16 SING N N 15 
9OO C19 C20 SING Y N 16 
9OO C20 C23 SING N N 17 
9OO C15 C16 SING N N 18 
9OO N03 C04 DOUB Y N 19 
9OO N03 N02 SING Y N 20 
9OO C04 C05 SING Y N 21 
9OO C23 C24 SING N N 22 
9OO C23 C25 SING N N 23 
9OO C38 C09 DOUB Y N 24 
9OO C38 C06 SING Y N 25 
9OO N02 C01 SING N N 26 
9OO N02 C39 SING Y N 27 
9OO C05 C06 SING N N 28 
9OO C05 C39 DOUB Y N 29 
9OO C10 C09 SING Y N 30 
9OO C10 N35 DOUB Y N 31 
9OO C09 N08 SING Y N 32 
9OO C06 C07 DOUB Y N 33 
9OO N35 C36 SING Y N 34 
9OO N08 C07 SING Y N 35 
9OO N08 N37 SING Y N 36 
9OO C30 C25 DOUB Y N 37 
9OO C30 C29 SING Y N 38 
9OO C25 C26 SING Y N 39 
9OO C36 N37 DOUB Y N 40 
9OO C29 C28 DOUB Y N 41 
9OO C26 C27 DOUB Y N 42 
9OO C28 C27 SING Y N 43 
9OO C28 F31 SING N N 44 
9OO C15 H1  SING N N 45 
9OO C15 H2  SING N N 46 
9OO C21 H3  SING N N 47 
9OO C24 H4  SING N N 48 
9OO C24 H5  SING N N 49 
9OO C24 H6  SING N N 50 
9OO C26 H7  SING N N 51 
9OO C27 H8  SING N N 52 
9OO C01 H9  SING N N 53 
9OO C01 H10 SING N N 54 
9OO C01 H11 SING N N 55 
9OO C04 H12 SING N N 56 
9OO C07 H13 SING N N 57 
9OO C12 H14 SING N N 58 
9OO C12 H15 SING N N 59 
9OO C13 H16 SING N N 60 
9OO C13 H17 SING N N 61 
9OO C16 H18 SING N N 62 
9OO C16 H19 SING N N 63 
9OO C19 H20 SING N N 64 
9OO C29 H21 SING N N 65 
9OO C30 H22 SING N N 66 
9OO C33 H23 SING N N 67 
9OO C33 H24 SING N N 68 
9OO C34 H25 SING N N 69 
9OO C34 H26 SING N N 70 
9OO C34 H27 SING N N 71 
9OO C36 H28 SING N N 72 
9OO C38 H29 SING N N 73 
9OO C39 H30 SING N N 74 
9OO N32 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 
9OO InChI            InChI                1.06  "InChI=1S/C28H31FN10/c1-4-33-28(2,22-5-7-24(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)35-19-32-26)21-14-34-36(3)17-21/h5-8,13-19,33H,4,9-12H2,1-3H3/t28-/m0/s1" 
9OO InChIKey         InChI                1.06  XXXYMYPGZVMPNH-NDEPHWFRSA-N                                                                                                                                                                   
9OO SMILES_CANONICAL CACTVS               3.385 "CCN[C@@](C)(c1ccc(F)cc1)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cnn(C)c6"                                                                                                                       
9OO SMILES           CACTVS               3.385 "CCN[C](C)(c1ccc(F)cc1)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cnn(C)c6"                                                                                                                         
9OO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN[C@@](C)(c1ccc(cc1)F)c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C"                                                                                                                       
9OO SMILES           "OpenEye OEToolkits" 2.0.7 "CCNC(C)(c1ccc(cc1)F)c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C"                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           9OO 
_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})-~{N}-ethyl-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 
9OO "Create component" 2023-07-14 PDBE 
9OO "Initial release"  2023-12-27 RCSB 
# 
