data_A1BV7
# 
_chem_comp.id                                    A1BV7 
_chem_comp.name                                  "Olomorasib Bound Form" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H21 Cl F2 N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-05 
_chem_comp.pdbx_modified_date                    2025-12-05 
_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                        530.974 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BV7 
_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        9N44 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BV7 O1  O1  O  0 1 N N N N N N 20.032 -6.688 12.312 7.206  2.044  -0.355 O1  A1BV7 1  
A1BV7 C7  C1  C  0 1 N N N N N N 22.745 -8.049 12.715 9.576  0.865  -0.186 C7  A1BV7 2  
A1BV7 O2  O2  O  0 1 N N N N N N 16.859 -7.908 7.018  1.154  -0.448 -1.905 O2  A1BV7 3  
A1BV7 C6  C2  C  0 1 N N N N N N 21.498 -8.552 12.030 8.349  0.080  0.283  C6  A1BV7 4  
A1BV7 C1  C3  C  0 1 N N S N N N 18.874 -6.526 8.590  3.671  0.449  -0.540 C1  A1BV7 5  
A1BV7 N1  N1  N  0 1 N N N N N N 20.646 -7.065 10.194 5.907  0.437  0.452  N1  A1BV7 6  
A1BV7 C5  C4  C  0 1 N N N N N N 20.681 -7.395 11.523 7.114  0.925  0.103  C5  A1BV7 7  
A1BV7 C4  C5  C  0 1 N N N N N N 20.729 -8.139 7.959  4.764  -1.694 0.160  C4  A1BV7 8  
A1BV7 C3  C6  C  0 1 N N N N N N 21.500 -7.742 9.205  5.773  -0.917 1.008  C3  A1BV7 9  
A1BV7 C2  C7  C  0 1 N N N N N N 19.823 -5.981 9.704  4.691  1.244  0.285  C2  A1BV7 10 
A1BV7 N3  N2  N  0 1 N N N N N N 15.922 -8.572 3.230  -0.938 2.043  0.711  N3  A1BV7 11 
A1BV7 C24 C8  C  0 1 N N N N N N 15.125 -7.782 2.987  -2.046 1.822  0.596  C24 A1BV7 12 
A1BV7 C22 C9  C  0 1 Y N N N N N 14.093 -6.904 2.633  -3.443 1.544  0.451  C22 A1BV7 13 
A1BV7 C23 C10 C  0 1 Y N N N N N 13.102 -7.323 1.743  -4.408 2.505  0.540  C23 A1BV7 14 
A1BV7 N2  N3  N  0 1 N N N N N N 12.980 -8.551 1.179  -4.162 3.840  0.775  N2  A1BV7 15 
A1BV7 S   S1  S  0 1 Y N N N N N 11.939 -6.092 1.424  -6.002 1.813  0.313  S   A1BV7 16 
A1BV7 C20 C11 C  0 1 Y N N N N N 12.730 -4.997 2.479  -5.356 0.192  0.094  C20 A1BV7 17 
A1BV7 C19 C12 C  0 1 Y N N N N N 12.323 -3.723 2.797  -6.024 -1.014 -0.151 C19 A1BV7 18 
A1BV7 F1  F1  F  0 1 N N N N N N 11.207 -3.248 2.238  -7.372 -1.023 -0.248 F1  A1BV7 19 
A1BV7 C18 C13 C  0 1 Y N N N N N 13.052 -2.948 3.693  -5.322 -2.193 -0.294 C18 A1BV7 20 
A1BV7 C17 C14 C  0 1 Y N N N N N 14.209 -3.463 4.273  -3.943 -2.198 -0.196 C17 A1BV7 21 
A1BV7 C21 C15 C  0 1 Y N N N N N 13.892 -5.533 3.081  -3.968 0.205  0.188  C21 A1BV7 22 
A1BV7 C16 C16 C  0 1 Y N N N N N 14.636 -4.754 3.979  -3.257 -1.017 0.045  C16 A1BV7 23 
A1BV7 C12 C17 C  0 1 Y N N N N N 15.845 -5.308 4.594  -1.782 -1.031 0.163  C12 A1BV7 24 
A1BV7 C11 C18 C  0 1 Y N N N N N 15.774 -6.284 5.609  -0.987 -0.842 -0.967 C11 A1BV7 25 
A1BV7 CL  CL1 CL 0 0 N N N N N N 14.236 -6.805 6.211  -1.725 -0.591 -2.519 CL  A1BV7 26 
A1BV7 C13 C19 C  0 1 Y N N N N N 17.106 -4.895 4.190  -1.178 -1.232 1.410  C13 A1BV7 27 
A1BV7 F   F2  F  0 1 N N N N N N 17.194 -3.946 3.266  -1.944 -1.359 2.515  F   A1BV7 28 
A1BV7 C14 C20 C  0 1 Y N N N N N 18.303 -5.428 4.724  0.190  -1.303 1.515  C14 A1BV7 29 
A1BV7 C15 C21 C  0 1 Y N N N N N 18.204 -6.404 5.697  1.000  -1.173 0.372  C15 A1BV7 30 
A1BV7 C   C22 C  0 1 N N N N N N 19.462 -7.017 6.197  2.415  -1.463 0.471  C   A1BV7 31 
A1BV7 O   O3  O  0 1 N N N N N N 20.307 -7.348 5.355  2.635  -2.481 1.099  O   A1BV7 32 
A1BV7 C10 C23 C  0 1 Y N N N N N 16.943 -6.843 6.141  0.390  -0.856 -0.850 C10 A1BV7 33 
A1BV7 C9  C24 C  0 1 N N N N N N 16.569 -7.607 8.384  1.561  0.891  -1.804 C9  A1BV7 34 
A1BV7 C8  C25 C  0 1 N N N N N N 17.878 -7.545 9.202  2.351  1.214  -0.551 C8  A1BV7 35 
A1BV7 N   N4  N  0 1 N N N N N N 19.703 -7.157 7.522  3.515  -0.893 0.048  N   A1BV7 36 
A1BV7 H1  H1  H  0 1 N N N N N N 23.333 -8.904 13.081 9.462  1.122  -1.239 H1  A1BV7 37 
A1BV7 H2  H2  H  0 1 N N N N N N 23.347 -7.469 12.000 9.671  1.777  0.403  H2  A1BV7 38 
A1BV7 H3  H3  H  0 1 N N N N N N 22.464 -7.408 13.563 10.469 0.254  -0.056 H3  A1BV7 39 
A1BV7 H4  H4  H  0 1 N N N N N N 20.899 -9.133 12.747 8.253  -0.832 -0.306 H4  A1BV7 40 
A1BV7 H5  H5  H  0 1 N N N N N N 21.782 -9.194 11.184 8.463  -0.177 1.336  H5  A1BV7 41 
A1BV7 H6  H6  H  0 1 N N N N N N 18.306 -5.684 8.167  4.036  0.346  -1.561 H6  A1BV7 42 
A1BV7 H7  H7  H  0 1 N N N N N N 20.224 -9.095 8.159  5.178  -1.866 -0.833 H7  A1BV7 43 
A1BV7 H8  H8  H  0 1 N N N N N N 21.449 -8.270 7.138  4.546  -2.650 0.636  H8  A1BV7 44 
A1BV7 H9  H9  H  0 1 N N N N N N 21.923 -8.648 9.663  6.739  -1.421 0.982  H9  A1BV7 45 
A1BV7 H10 H10 H  0 1 N N N N N N 22.315 -7.062 8.916  5.417  -0.856 2.037  H10 A1BV7 46 
A1BV7 H11 H11 H  0 1 N N N N N N 20.464 -5.190 9.288  4.937  2.171  -0.234 H11 A1BV7 47 
A1BV7 H12 H12 H  0 1 N N N N N N 19.224 -5.570 10.530 4.269  1.474  1.263  H12 A1BV7 48 
A1BV7 H13 H13 H  0 1 N N N N N N 12.161 -8.575 0.606  -3.251 4.152  0.891  H13 A1BV7 49 
A1BV7 H14 H14 H  0 1 N N N N N N 13.785 -8.741 0.617  -4.900 4.468  0.826  H14 A1BV7 50 
A1BV7 H15 H15 H  0 1 N N N N N N 12.722 -1.949 3.938  -5.851 -3.115 -0.482 H15 A1BV7 51 
A1BV7 H16 H16 H  0 1 N N N N N N 14.780 -2.854 4.958  -3.398 -3.124 -0.309 H16 A1BV7 52 
A1BV7 H17 H17 H  0 1 N N N N N N 19.267 -5.082 4.381  0.646  -1.458 2.481  H17 A1BV7 53 
A1BV7 H18 H18 H  0 1 N N N N N N 16.057 -6.635 8.442  2.176  1.132  -2.672 H18 A1BV7 54 
A1BV7 H19 H19 H  0 1 N N N N N N 15.917 -8.390 8.799  0.675  1.525  -1.827 H19 A1BV7 55 
A1BV7 H20 H20 H  0 1 N N N N N N 17.643 -7.242 10.233 1.765  0.935  0.325  H20 A1BV7 56 
A1BV7 H21 H21 H  0 1 N N N N N N 18.344 -8.542 9.210  2.554  2.284  -0.518 H21 A1BV7 57 
# 
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 
A1BV7 N2  C23 SING N N 1  
A1BV7 S   C23 SING Y N 2  
A1BV7 S   C20 SING Y N 3  
A1BV7 C23 C22 DOUB Y N 4  
A1BV7 F1  C19 SING N N 5  
A1BV7 C20 C19 DOUB Y N 6  
A1BV7 C20 C21 SING Y N 7  
A1BV7 C22 C24 SING N N 8  
A1BV7 C22 C21 SING Y N 9  
A1BV7 C19 C18 SING Y N 10 
A1BV7 C24 N3  TRIP N N 11 
A1BV7 C21 C16 DOUB Y N 12 
A1BV7 F   C13 SING N N 13 
A1BV7 C18 C17 DOUB Y N 14 
A1BV7 C16 C17 SING Y N 15 
A1BV7 C16 C12 SING N N 16 
A1BV7 C13 C12 DOUB Y N 17 
A1BV7 C13 C14 SING Y N 18 
A1BV7 C12 C11 SING Y N 19 
A1BV7 C14 C15 DOUB Y N 20 
A1BV7 O   C   DOUB N N 21 
A1BV7 C11 C10 DOUB Y N 22 
A1BV7 C11 CL  SING N N 23 
A1BV7 C15 C10 SING Y N 24 
A1BV7 C15 C   SING N N 25 
A1BV7 C10 O2  SING N N 26 
A1BV7 C   N   SING N N 27 
A1BV7 O2  C9  SING N N 28 
A1BV7 N   C4  SING N N 29 
A1BV7 N   C1  SING N N 30 
A1BV7 C4  C3  SING N N 31 
A1BV7 C9  C8  SING N N 32 
A1BV7 C1  C8  SING N N 33 
A1BV7 C1  C2  SING N N 34 
A1BV7 C3  N1  SING N N 35 
A1BV7 C2  N1  SING N N 36 
A1BV7 N1  C5  SING N N 37 
A1BV7 C5  C6  SING N N 38 
A1BV7 C5  O1  DOUB N N 39 
A1BV7 C6  C7  SING N N 40 
A1BV7 C7  H1  SING N N 41 
A1BV7 C7  H2  SING N N 42 
A1BV7 C7  H3  SING N N 43 
A1BV7 C6  H4  SING N N 44 
A1BV7 C6  H5  SING N N 45 
A1BV7 C1  H6  SING N N 46 
A1BV7 C4  H7  SING N N 47 
A1BV7 C4  H8  SING N N 48 
A1BV7 C3  H9  SING N N 49 
A1BV7 C3  H10 SING N N 50 
A1BV7 C2  H11 SING N N 51 
A1BV7 C2  H12 SING N N 52 
A1BV7 N2  H13 SING N N 53 
A1BV7 N2  H14 SING N N 54 
A1BV7 C18 H15 SING N N 55 
A1BV7 C17 H16 SING N N 56 
A1BV7 C14 H17 SING N N 57 
A1BV7 C9  H18 SING N N 58 
A1BV7 C9  H19 SING N N 59 
A1BV7 C8  H20 SING N N 60 
A1BV7 C8  H21 SING N N 61 
# 
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 
A1BV7 SMILES           ACDLabs              14.52   "CCC(=O)N1CC2CCOc3c(cc(F)c(c4ccc(F)c5sc(N)c(C#N)c45)c3Cl)C(=O)N2CC1"                                                                                                                  
A1BV7 InChI            InChI                1.06    "InChI=1S/C25H21ClF2N4O3S/c1-2-18(33)31-6-7-32-12(11-31)5-8-35-22-14(25(32)34)9-17(28)20(21(22)26)13-3-4-16(27)23-19(13)15(10-29)24(30)36-23/h3-4,9,12H,2,5-8,11,30H2,1H3/t12-/m0/s1" 
A1BV7 InChIKey         InChI                1.06    VAELFXDDNADKOM-LBPRGKRZSA-N                                                                                                                                                           
A1BV7 SMILES_CANONICAL CACTVS               3.385   "CCC(=O)N1CCN2[C@@H](CCOc3c(Cl)c(c(F)cc3C2=O)c4ccc(F)c5sc(N)c(C#N)c45)C1"                                                                                                             
A1BV7 SMILES           CACTVS               3.385   "CCC(=O)N1CCN2[CH](CCOc3c(Cl)c(c(F)cc3C2=O)c4ccc(F)c5sc(N)c(C#N)c45)C1"                                                                                                               
A1BV7 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCC(=O)N1CCN2[C@H](C1)CCOc3c(cc(c(c3Cl)c4ccc(c5c4c(c(s5)N)C#N)F)F)C2=O"                                                                                                              
A1BV7 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC(=O)N1CCN2C(C1)CCOc3c(cc(c(c3Cl)c4ccc(c5c4c(c(s5)N)C#N)F)F)C2=O"                                                                                                                  
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1BV7 "SYSTEMATIC NAME" ACDLabs              14.52   "(4M)-2-amino-4-[(4aS,13R)-8-chloro-10-fluoro-12-oxo-3-propanoyl-2,3,4,4a,5,6-hexahydro-1H,12H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-7-fluoro-1-benzothiophene-3-carbonitrile"                
A1BV7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-[(13~{a}~{S})-10-chloranyl-8-fluoranyl-6-oxidanylidene-2-propanoyl-1,3,4,12,13,13~{a}-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-azanyl-7-fluoranyl-1-benzothiophene-3-carbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BV7 "Create component" 2025-02-05 RCSB 
A1BV7 "Initial release"  2025-12-10 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BV7 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_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               C7 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
