data_A1L6B
# 
_chem_comp.id                                    A1L6B 
_chem_comp.name                                  "Glecirasib bound form" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H26 Cl F4 N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "7-[2-azanyl-3,4,5,6-tetrakis(fluoranyl)phenyl]-6-chloranyl-1-(4-methyl-2-propan-2-yl-pyridin-3-yl)-2-oxidanylidene-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-25 
_chem_comp.pdbx_modified_date                    2025-11-17 
_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                        640.030 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L6B 
_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        9KPN 
_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 
A1L6B C1  C1  C  0 1 N N N N N N 13.631 11.392 4.026  -0.603 4.464  2.845  C1  A1L6B 1  
A1L6B C2  C2  C  0 1 N N N N N N 12.869 13.728 3.485  -2.177 2.526  2.928  C2  A1L6B 2  
A1L6B C3  C3  C  0 1 N N N N N N 13.333 12.383 2.919  -1.060 3.194  2.124  C3  A1L6B 3  
A1L6B C4  C4  C  0 1 N N N N N N 15.667 12.131 -1.577 -0.820 2.784  -2.879 C4  A1L6B 4  
A1L6B O1  O1  O  0 1 N N N N N N 14.276 9.643  0.766  1.523  3.854  -0.317 O1  A1L6B 5  
A1L6B N1  N1  N  0 1 N N N N N N 10.095 9.595  -1.463 3.425  -0.402 0.152  N1  A1L6B 6  
A1L6B C5  C5  C  0 1 Y N N N N N 11.883 15.918 -0.892 -2.996 -1.454 -0.091 C5  A1L6B 7  
A1L6B C6  C6  C  0 1 Y N N N N N 14.550 12.621 2.054  -1.573 3.552  0.753  C6  A1L6B 8  
A1L6B N2  N2  N  0 1 Y N N N N N 15.619 13.212 2.584  -2.594 4.376  0.633  N2  A1L6B 9  
A1L6B C7  C7  C  0 1 Y N N N N N 16.685 13.475 1.833  -3.077 4.718  -0.546 C7  A1L6B 10 
A1L6B C8  C8  C  0 1 Y N N N N N 16.722 13.142 0.493  -2.524 4.219  -1.711 C8  A1L6B 11 
A1L6B C9  C9  C  0 1 Y N N N N N 15.634 12.517 -0.107 -1.449 3.349  -1.632 C9  A1L6B 12 
A1L6B C10 C10 C  0 1 Y N N N N N 14.529 12.271 0.714  -0.961 3.014  -0.371 C10 A1L6B 13 
A1L6B C11 C11 C  0 1 N N N N N N 11.234 10.280 -1.034 2.343  0.432  0.024  C11 A1L6B 14 
A1L6B C12 C12 C  0 1 N N N N N N 12.262 9.577  -0.341 2.510  1.819  -0.089 C12 A1L6B 15 
A1L6B C13 C13 C  0 1 N N N N N N 13.371 10.266 0.204  1.371  2.649  -0.220 C13 A1L6B 16 
A1L6B N3  N3  N  0 1 N N N N N N 13.395 11.608 0.184  0.128  2.143  -0.239 N3  A1L6B 17 
A1L6B C14 C14 C  0 1 Y N N N N N 10.451 12.542 -1.820 0.739  -1.479 0.097  C14 A1L6B 18 
A1L6B C15 C15 C  0 1 Y N N N N N 11.346 11.744 -1.104 0.979  -0.102 -0.005 C15 A1L6B 19 
A1L6B C16 C16 C  0 1 Y N N N N N 12.420 12.360 -0.428 -0.106 0.787  -0.133 C16 A1L6B 20 
A1L6B N4  N4  N  0 1 Y N N N N N 12.538 13.672 -0.407 -1.345 0.317  -0.156 N4  A1L6B 21 
A1L6B C17 C17 C  0 1 Y N N N N N 11.692 14.456 -1.064 -1.595 -0.982 -0.061 C17 A1L6B 22 
A1L6B C18 C18 C  0 1 Y N N N N N 10.623 13.897 -1.788 -0.559 -1.915 0.068  C18 A1L6B 23 
A1L6B C19 C19 C  0 1 N N N N N N 10.134 8.281  -2.098 4.247  -0.380 1.371  C19 A1L6B 24 
A1L6B C20 C20 C  0 1 N N N N N N 9.019  8.045  -3.095 5.707  -0.131 0.973  C20 A1L6B 25 
A1L6B N5  N5  N  0 1 N N N N N N 7.697  8.591  -2.699 6.065  -1.063 -0.106 N5  A1L6B 26 
A1L6B C21 C21 C  0 1 N N N N N N 7.675  9.887  -1.994 5.243  -1.085 -1.324 C21 A1L6B 27 
A1L6B C22 C22 C  0 1 N N N N N N 8.771  9.962  -0.938 3.780  -1.338 -0.924 C22 A1L6B 28 
A1L6B C23 C23 C  0 1 Y N N N N N 13.097 16.555 -1.117 -3.812 -1.166 -1.192 C23 A1L6B 29 
A1L6B C24 C24 C  0 1 Y N N N N N 13.167 17.918 -0.866 -5.125 -1.618 -1.215 C24 A1L6B 30 
A1L6B C25 C25 C  0 1 Y N N N N N 12.113 18.639 -0.377 -5.625 -2.352 -0.153 C25 A1L6B 31 
A1L6B C26 C26 C  0 1 Y N N N N N 10.919 18.032 -0.114 -4.819 -2.639 0.941  C26 A1L6B 32 
A1L6B C27 C27 C  0 1 Y N N N N N 10.811 16.675 -0.337 -3.510 -2.196 0.976  C27 A1L6B 33 
A1L6B N6  N6  N  0 1 N N N N N N 14.164 15.820 -1.615 -3.308 -0.426 -2.263 N6  A1L6B 34 
A1L6B CL  CL1 CL 0 0 N N N N N N 9.551  14.865 -2.743 -0.917 -3.609 0.191  CL  A1L6B 35 
A1L6B F1  F1  F  0 1 N N N N N N 14.317 18.572 -1.117 -5.916 -1.341 -2.275 F1  A1L6B 36 
A1L6B F2  F2  F  0 1 N N N N N N 12.230 19.973 -0.150 -6.903 -2.789 -0.180 F2  A1L6B 37 
A1L6B F3  F3  F  0 1 N N N N N N 9.882  18.758 0.380  -5.315 -3.356 1.973  F3  A1L6B 38 
A1L6B F4  F4  F  0 1 N N N N N N 9.614  16.122 -0.052 -2.728 -2.483 2.040  F4  A1L6B 39 
A1L6B C28 C28 C  0 1 N N N N N N 6.522  7.999  -3.044 7.128  -1.882 0.020  C28 A1L6B 40 
A1L6B O2  O2  O  0 1 N N N N N N 5.486  8.561  -2.736 7.744  -1.922 1.068  O2  A1L6B 41 
A1L6B C29 C29 C  0 1 N N N N N N 6.477  6.691  -3.819 7.542  -2.727 -1.110 C29 A1L6B 42 
A1L6B C30 C30 C  0 1 N N N N N N 5.363  5.751  -3.321 8.528  -3.607 -0.956 C30 A1L6B 43 
A1L6B C31 C31 C  0 1 N N N N N N 12.272 8.152  -0.172 3.822  2.392  -0.071 C31 A1L6B 44 
A1L6B N7  N7  N  0 1 N N N N N N 12.307 7.021  -0.015 4.864  2.846  -0.057 N7  A1L6B 45 
A1L6B H1  H1  H  0 1 N N N N N N 12.728 11.241 4.636  -0.232 4.205  3.837  H1  A1L6B 46 
A1L6B H2  H2  H  0 1 N N N N N N 13.941 10.433 3.586  0.193  4.940  2.272  H2  A1L6B 47 
A1L6B H3  H3  H  0 1 N N N N N N 14.440 11.783 4.660  -1.444 5.151  2.939  H3  A1L6B 48 
A1L6B H4  H4  H  0 1 N N N N N N 11.983 13.574 4.118  -1.806 2.267  3.920  H4  A1L6B 49 
A1L6B H5  H5  H  0 1 N N N N N N 13.677 14.171 4.086  -3.018 3.213  3.023  H5  A1L6B 50 
A1L6B H6  H6  H  0 1 N N N N N N 12.615 14.406 2.657  -2.503 1.621  2.415  H6  A1L6B 51 
A1L6B H7  H7  H  0 1 N N N N N N 12.528 11.975 2.290  -0.219 2.507  2.030  H7  A1L6B 52 
A1L6B H8  H8  H  0 1 N N N N N N 16.068 11.112 -1.680 -0.020 3.445  -3.214 H8  A1L6B 53 
A1L6B H9  H9  H  0 1 N N N N N N 14.647 12.167 -1.988 -0.409 1.798  -2.664 H9  A1L6B 54 
A1L6B H10 H10 H  0 1 N N N N N N 16.309 12.835 -2.126 -1.574 2.701  -3.661 H10 A1L6B 55 
A1L6B H11 H11 H  0 1 N N N N N N 17.540 13.959 2.281  -3.915 5.397  -0.601 H11 A1L6B 56 
A1L6B H12 H12 H  0 1 N N N N N N 17.601 13.368 -0.092 -2.927 4.504  -2.672 H12 A1L6B 57 
A1L6B H13 H13 H  0 1 N N N N N N 9.644  12.099 -2.384 1.556  -2.178 0.196  H13 A1L6B 58 
A1L6B H14 H14 H  0 1 N N N N N N 10.063 7.515  -1.312 3.905  0.421  2.027  H14 A1L6B 59 
A1L6B H15 H15 H  0 1 N N N N N N 11.095 8.179  -2.623 4.163  -1.337 1.886  H15 A1L6B 60 
A1L6B H16 H16 H  0 1 N N N N N N 8.911  6.959  -3.236 5.821  0.895  0.623  H16 A1L6B 61 
A1L6B H17 H17 H  0 1 N N N N N N 9.309  8.511  -4.048 6.354  -0.301 1.833  H17 A1L6B 62 
A1L6B H18 H18 H  0 1 N N N N N N 7.826  10.695 -2.725 5.324  -0.127 -1.838 H18 A1L6B 63 
A1L6B H19 H19 H  0 1 N N N N N N 6.698  10.012 -1.505 5.585  -1.885 -1.981 H19 A1L6B 64 
A1L6B H20 H20 H  0 1 N N N N N N 8.819  10.991 -0.553 3.666  -2.362 -0.570 H20 A1L6B 65 
A1L6B H21 H21 H  0 1 N N N N N N 8.516  9.275  -0.117 3.130  -1.171 -1.783 H21 A1L6B 66 
A1L6B H22 H22 H  0 1 N N N N N N 14.960 16.416 -1.721 -2.413 -0.054 -2.217 H22 A1L6B 67 
A1L6B H23 H23 H  0 1 N N N N N N 14.384 15.080 -0.979 -3.852 -0.283 -3.053 H23 A1L6B 68 
A1L6B H24 H24 H  0 1 N N N N N N 7.151  6.449  -4.628 7.047  -2.634 -2.065 H24 A1L6B 69 
A1L6B H26 H26 H  0 1 N N N N N N 5.222  4.787  -3.787 9.024  -3.700 -0.001 H26 A1L6B 70 
A1L6B H27 H27 H  0 1 N N N N N N 4.723  6.056  -2.506 8.833  -4.228 -1.785 H27 A1L6B 71 
# 
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 
A1L6B C29 C30 DOUB N N 1  
A1L6B C29 C28 SING N N 2  
A1L6B C20 N5  SING N N 3  
A1L6B C20 C19 SING N N 4  
A1L6B C28 O2  DOUB N N 5  
A1L6B C28 N5  SING N N 6  
A1L6B CL  C18 SING N N 7  
A1L6B N5  C21 SING N N 8  
A1L6B C19 N1  SING N N 9  
A1L6B C21 C22 SING N N 10 
A1L6B C14 C18 DOUB Y N 11 
A1L6B C14 C15 SING Y N 12 
A1L6B C18 C17 SING Y N 13 
A1L6B N6  C23 SING N N 14 
A1L6B C4  C9  SING N N 15 
A1L6B N1  C11 SING N N 16 
A1L6B N1  C22 SING N N 17 
A1L6B C23 C5  DOUB Y N 18 
A1L6B C23 C24 SING Y N 19 
A1L6B F1  C24 SING N N 20 
A1L6B C15 C11 SING N N 21 
A1L6B C15 C16 DOUB Y N 22 
A1L6B C17 C5  SING N N 23 
A1L6B C17 N4  DOUB Y N 24 
A1L6B C11 C12 DOUB N N 25 
A1L6B C5  C27 SING Y N 26 
A1L6B C24 C25 DOUB Y N 27 
A1L6B C16 N4  SING Y N 28 
A1L6B C16 N3  SING N N 29 
A1L6B C25 F2  SING N N 30 
A1L6B C25 C26 SING Y N 31 
A1L6B C12 C31 SING N N 32 
A1L6B C12 C13 SING N N 33 
A1L6B C27 C26 DOUB Y N 34 
A1L6B C27 F4  SING N N 35 
A1L6B C31 N7  TRIP N N 36 
A1L6B C26 F3  SING N N 37 
A1L6B C9  C8  DOUB Y N 38 
A1L6B C9  C10 SING Y N 39 
A1L6B N3  C13 SING N N 40 
A1L6B N3  C10 SING N N 41 
A1L6B C13 O1  DOUB N N 42 
A1L6B C8  C7  SING Y N 43 
A1L6B C10 C6  DOUB Y N 44 
A1L6B C7  N2  DOUB Y N 45 
A1L6B C6  N2  SING Y N 46 
A1L6B C6  C3  SING N N 47 
A1L6B C3  C2  SING N N 48 
A1L6B C3  C1  SING N N 49 
A1L6B C1  H1  SING N N 50 
A1L6B C1  H2  SING N N 51 
A1L6B C1  H3  SING N N 52 
A1L6B C2  H4  SING N N 53 
A1L6B C2  H5  SING N N 54 
A1L6B C2  H6  SING N N 55 
A1L6B C3  H7  SING N N 56 
A1L6B C4  H8  SING N N 57 
A1L6B C4  H9  SING N N 58 
A1L6B C4  H10 SING N N 59 
A1L6B C7  H11 SING N N 60 
A1L6B C8  H12 SING N N 61 
A1L6B C14 H13 SING N N 62 
A1L6B C19 H14 SING N N 63 
A1L6B C19 H15 SING N N 64 
A1L6B C20 H16 SING N N 65 
A1L6B C20 H17 SING N N 66 
A1L6B C21 H18 SING N N 67 
A1L6B C21 H19 SING N N 68 
A1L6B C22 H20 SING N N 69 
A1L6B C22 H21 SING N N 70 
A1L6B N6  H22 SING N N 71 
A1L6B N6  H23 SING N N 72 
A1L6B C29 H24 SING N N 73 
A1L6B C30 H26 SING N N 74 
A1L6B C30 H27 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 
A1L6B InChI            InChI                1.06  "InChI=1S/C31H26ClF4N7O2/c1-5-19(44)41-8-10-42(11-9-41)29-16-12-18(32)27(20-21(33)22(34)23(35)24(36)25(20)38)40-30(16)43(31(45)17(29)13-37)28-15(4)6-7-39-26(28)14(2)3/h5-7,12,14H,1,8-11,38H2,2-4H3" 
A1L6B InChIKey         InChI                1.06  QRRJEUIQLZNPIO-UHFFFAOYSA-N                                                                                                                                                                           
A1L6B SMILES_CANONICAL CACTVS               3.385 "CC(C)c1nccc(C)c1N2C(=O)C(=C(N3CCN(CC3)C(=O)C=C)c4cc(Cl)c(nc24)c5c(N)c(F)c(F)c(F)c5F)C#N"                                                                                                             
A1L6B SMILES           CACTVS               3.385 "CC(C)c1nccc(C)c1N2C(=O)C(=C(N3CCN(CC3)C(=O)C=C)c4cc(Cl)c(nc24)c5c(N)c(F)c(F)c(F)c5F)C#N"                                                                                                             
A1L6B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccnc(c1N2c3c(cc(c(n3)c4c(c(c(c(c4F)F)F)F)N)Cl)C(=C(C2=O)C#N)N5CCN(CC5)C(=O)C=C)C(C)C"                                                                                                             
A1L6B SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccnc(c1N2c3c(cc(c(n3)c4c(c(c(c(c4F)F)F)F)N)Cl)C(=C(C2=O)C#N)N5CCN(CC5)C(=O)C=C)C(C)C"                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1L6B 
_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        "7-[2-azanyl-3,4,5,6-tetrakis(fluoranyl)phenyl]-6-chloranyl-1-(4-methyl-2-propan-2-yl-pyridin-3-yl)-2-oxidanylidene-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-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 
A1L6B "Create component" 2024-11-25 PDBJ 
A1L6B "Modify PCM"       2024-11-26 PDBJ 
A1L6B "Initial release"  2025-03-12 RCSB 
A1L6B "Modify synonyms"  2025-11-17 PDBJ 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1L6B 
_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               C30 
_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      ? 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1L6B 
_pdbx_chem_comp_synonyms.name         "7-[2-azanyl-3,4,5,6-tetrakis(fluoranyl)phenyl]-6-chloranyl-1-(4-methyl-2-propan-2-yl-pyridin-3-yl)-2-oxidanylidene-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
