data_A1L31
# 
_chem_comp.id                                    A1L31 
_chem_comp.name                                  "~{N}-(2-azanyl-2-sulfanylidene-ethyl)-2-[3-[3-(dimethylcarbamoyl)-6-fluoranyl-imidazo[1,2-a]pyridin-2-yl]azetidin-1-yl]quinoline-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H24 F N7 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-26 
_chem_comp.pdbx_modified_date                    2025-01-24 
_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                        505.567 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L31 
_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        9JA8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1L31 C14  C1  C 0 1 Y N N N N N 19.254 3.204  -19.540 -2.693 -0.728 -0.231 C14  A1L31 1  
A1L31 C15  C2  C 0 1 Y N N N N N 18.053 2.598  -19.245 -4.004 -0.652 0.211  C15  A1L31 2  
A1L31 C18  C3  C 0 1 N N N N N N 17.537 -0.219 -18.805 -5.104 -1.876 3.572  C18  A1L31 3  
A1L31 C22  C4  C 0 1 Y N N N N N 16.793 2.545  -17.051 -5.876 0.844  -0.535 C22  A1L31 4  
A1L31 C19  C5  C 0 1 N N N N N N 15.890 -0.194 -20.636 -4.047 0.309  2.832  C19  A1L31 5  
A1L31 C13  C6  C 0 1 N N N N N N 19.974 3.216  -20.845 -1.638 -1.670 0.288  C13  A1L31 6  
A1L31 C10  C7  C 0 1 Y N N N N N 22.467 4.794  -22.508 1.521  -1.256 -0.443 C10  A1L31 7  
A1L31 N11  N1  N 0 1 N N N N N N 21.575 4.371  -21.562 0.169  -0.948 -0.473 N11  A1L31 8  
A1L31 C12  C8  C 0 1 N N N N N N 20.120 4.555  -21.584 -0.639 -2.144 -0.777 C12  A1L31 9  
A1L31 C16  C9  C 0 1 N N N N N N 17.138 1.826  -20.146 -4.604 -1.438 1.227  C16  A1L31 10 
A1L31 C2   C10 C 0 1 N N N N N N 22.441 6.688  -25.782 4.803  0.513  0.165  C2   A1L31 11 
A1L31 C23  C11 C 0 1 Y N N N N N 16.847 2.958  -15.787 -6.222 1.840  -1.385 C23  A1L31 12 
A1L31 C25  C12 C 0 1 Y N N N N N 17.916 3.741  -15.290 -5.274 2.363  -2.278 C25  A1L31 13 
A1L31 C26  C13 C 0 1 Y N N N N N 18.928 4.087  -16.118 -4.006 1.864  -2.282 C26  A1L31 14 
A1L31 C27  C14 C 0 1 Y N N N N N 18.901 3.662  -17.465 -3.668 0.830  -1.391 C27  A1L31 15 
A1L31 C29  C15 C 0 1 N N N N N N 21.513 3.093  -20.842 -0.408 -0.971 0.884  C29  A1L31 16 
A1L31 C31  C16 C 0 1 Y N N N N N 24.664 4.953  -23.209 3.177  -2.869 -0.662 C31  A1L31 17 
A1L31 C32  C17 C 0 1 Y N N N N N 26.022 4.610  -23.007 3.547  -4.202 -0.913 C32  A1L31 18 
A1L31 C33  C18 C 0 1 Y N N N N N 26.977 4.996  -23.908 4.862  -4.553 -0.894 C33  A1L31 19 
A1L31 C34  C19 C 0 1 Y N N N N N 26.633 5.729  -25.032 5.853  -3.611 -0.629 C34  A1L31 20 
A1L31 C35  C20 C 0 1 Y N N N N N 25.333 6.080  -25.261 5.531  -2.309 -0.381 C35  A1L31 21 
A1L31 C36  C21 C 0 1 Y N N N N N 24.309 5.703  -24.358 4.189  -1.915 -0.393 C36  A1L31 22 
A1L31 C4   C22 C 0 1 N N N N N N 21.342 8.416  -24.421 5.421  2.833  0.579  C4   A1L31 23 
A1L31 C5   C23 C 0 1 N N N N N N 19.866 8.775  -24.331 4.742  4.176  0.668  C5   A1L31 24 
A1L31 C8   C24 C 0 1 Y N N N N N 22.924 5.985  -24.544 3.796  -0.531 -0.128 C8   A1L31 25 
A1L31 C9   C25 C 0 1 Y N N N N N 22.023 5.520  -23.616 2.442  -0.236 -0.162 C9   A1L31 26 
A1L31 F24  F1  F 0 1 N N N N N N 15.872 2.613  -14.913 -7.481 2.329  -1.374 F24  A1L31 27 
A1L31 N17  N2  N 0 1 N N N N N N 16.884 0.543  -19.864 -4.585 -1.014 2.506  N17  A1L31 28 
A1L31 N21  N3  N 0 1 Y N N N N N 17.825 2.897  -17.893 -4.612 0.341  -0.535 N21  A1L31 29 
A1L31 N28  N4  N 0 1 Y N N N N N 19.773 3.857  -18.446 -2.529 0.167  -1.191 N28  A1L31 30 
A1L31 N3   N5  N 0 1 N N N N N N 21.710 7.807  -25.683 4.424  1.800  0.289  N3   A1L31 31 
A1L31 N30  N6  N 0 1 Y N N N N N 23.741 4.510  -22.299 1.894  -2.495 -0.674 N30  A1L31 32 
A1L31 N6   N7  N 0 1 N N N N N N 19.564 10.049 -24.244 5.467  5.281  0.928  N6   A1L31 33 
A1L31 O1   O1  O 0 1 N N N N N N 22.724 6.239  -26.889 5.973  0.209  0.293  O1   A1L31 34 
A1L31 O20  O2  O 0 1 N N N N N N 16.658 2.375  -21.130 -5.136 -2.497 0.944  O20  A1L31 35 
A1L31 S7   S1  S 0 1 N N N N N N 18.710 7.572  -24.359 3.162  4.288  0.452  S7   A1L31 36 
A1L31 H18B H1  H 0 0 N N N N N N 17.141 -1.245 -18.793 -5.459 -2.812 3.141  H18B A1L31 37 
A1L31 H18C H2  H 0 0 N N N N N N 18.621 -0.247 -18.988 -4.310 -2.084 4.289  H18C A1L31 38 
A1L31 H18A H3  H 0 0 N N N N N N 17.341 0.260  -17.834 -5.928 -1.373 4.077  H18A A1L31 39 
A1L31 H22  H4  H 0 1 N N N N N N 15.964 1.951  -17.406 -6.610 0.446  0.150  H22  A1L31 40 
A1L31 H19B H5  H 0 0 N N N N N N 15.823 -1.225 -20.259 -4.861 1.033  2.872  H19B A1L31 41 
A1L31 H19A H6  H 0 0 N N N N N N 14.911 0.297  -20.537 -3.547 0.270  3.800  H19A A1L31 42 
A1L31 H19C H7  H 0 0 N N N N N N 16.187 -0.210 -21.695 -3.332 0.608  2.066  H19C A1L31 43 
A1L31 H13  H8  H 0 1 N N N N N N 19.546 2.464  -21.524 -2.043 -2.468 0.911  H13  A1L31 44 
A1L31 H12B H9  H 0 0 N N N N N N 19.764 5.428  -21.017 -0.142 -3.080 -0.521 H12B A1L31 45 
A1L31 H12A H10 H 0 0 N N N N N N 19.679 4.568  -22.592 -1.049 -2.145 -1.787 H12A A1L31 46 
A1L31 H25  H11 H 0 1 N N N N N N 17.924 4.060  -14.258 -5.548 3.157  -2.957 H25  A1L31 47 
A1L31 H26  H12 H 0 1 N N N N N N 19.751 4.684  -15.752 -3.268 2.258  -2.965 H26  A1L31 48 
A1L31 H29B H13 H 0 0 N N N N N N 21.969 3.112  -19.841 -0.623 0.021  1.281  H29B A1L31 49 
A1L31 H29A H14 H 0 0 N N N N N N 21.902 2.233  -21.407 0.150  -1.594 1.583  H29A A1L31 50 
A1L31 H32  H15 H 0 1 N N N N N N 26.307 4.039  -22.135 2.790  -4.944 -1.119 H32  A1L31 51 
A1L31 H33  H16 H 0 1 N N N N N N 28.009 4.726  -23.741 5.141  -5.578 -1.087 H33  A1L31 52 
A1L31 H34  H17 H 0 1 N N N N N N 27.399 6.025  -25.733 6.890  -3.916 -0.619 H34  A1L31 53 
A1L31 H35  H18 H 0 1 N N N N N N 25.083 6.652  -26.142 6.308  -1.587 -0.176 H35  A1L31 54 
A1L31 H4B  H19 H 0 1 N N N N N N 21.579 7.711  -23.611 6.165  2.854  -0.217 H4B  A1L31 55 
A1L31 H4A  H20 H 0 1 N N N N N N 21.933 9.335  -24.292 5.910  2.610  1.527  H4A  A1L31 56 
A1L31 H9   H21 H 0 1 N N N N N N 20.969 5.716  -23.744 2.098  0.770  0.026  H9   A1L31 57 
A1L31 H3   H22 H 0 1 N N N N N N 21.402 8.246  -26.527 3.490  2.042  0.186  H3   A1L31 58 
A1L31 H6B  H23 H 0 1 N N N N N N 18.607 10.333 -24.191 6.426  5.213  1.059  H6B  A1L31 59 
A1L31 H6A  H24 H 0 1 N N N N N N 20.291 10.735 -24.231 5.031  6.146  0.985  H6A  A1L31 60 
# 
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 
A1L31 O1  C2   DOUB N N 1  
A1L31 C2  N3   SING N N 2  
A1L31 N3  C4   SING N N 3  
A1L31 C4  C5   SING N N 4  
A1L31 C5  N6   SING N N 5  
A1L31 C5  S7   DOUB N N 6  
A1L31 C2  C8   SING N N 7  
A1L31 C8  C9   DOUB Y N 8  
A1L31 C9  C10  SING Y N 9  
A1L31 C10 N11  SING N N 10 
A1L31 N11 C12  SING N N 11 
A1L31 C12 C13  SING N N 12 
A1L31 C13 C14  SING N N 13 
A1L31 C14 C15  DOUB Y N 14 
A1L31 C15 C16  SING N N 15 
A1L31 C16 N17  SING N N 16 
A1L31 N17 C18  SING N N 17 
A1L31 N17 C19  SING N N 18 
A1L31 C16 O20  DOUB N N 19 
A1L31 C15 N21  SING Y N 20 
A1L31 N21 C22  SING Y N 21 
A1L31 C22 C23  DOUB Y N 22 
A1L31 C23 F24  SING N N 23 
A1L31 C23 C25  SING Y N 24 
A1L31 C25 C26  DOUB Y N 25 
A1L31 N21 C27  SING Y N 26 
A1L31 C27 N28  DOUB Y N 27 
A1L31 C13 C29  SING N N 28 
A1L31 C10 N30  DOUB Y N 29 
A1L31 N30 C31  SING Y N 30 
A1L31 C31 C32  DOUB Y N 31 
A1L31 C32 C33  SING Y N 32 
A1L31 C33 C34  DOUB Y N 33 
A1L31 C34 C35  SING Y N 34 
A1L31 C35 C36  DOUB Y N 35 
A1L31 C36 C8   SING Y N 36 
A1L31 C29 N11  SING N N 37 
A1L31 N28 C14  SING Y N 38 
A1L31 C27 C26  SING Y N 39 
A1L31 C36 C31  SING Y N 40 
A1L31 C18 H18B SING N N 41 
A1L31 C18 H18C SING N N 42 
A1L31 C18 H18A SING N N 43 
A1L31 C22 H22  SING N N 44 
A1L31 C19 H19B SING N N 45 
A1L31 C19 H19A SING N N 46 
A1L31 C19 H19C SING N N 47 
A1L31 C13 H13  SING N N 48 
A1L31 C12 H12B SING N N 49 
A1L31 C12 H12A SING N N 50 
A1L31 C25 H25  SING N N 51 
A1L31 C26 H26  SING N N 52 
A1L31 C29 H29B SING N N 53 
A1L31 C29 H29A SING N N 54 
A1L31 C32 H32  SING N N 55 
A1L31 C33 H33  SING N N 56 
A1L31 C34 H34  SING N N 57 
A1L31 C35 H35  SING N N 58 
A1L31 C4  H4B  SING N N 59 
A1L31 C4  H4A  SING N N 60 
A1L31 C9  H9   SING N N 61 
A1L31 N3  H3   SING N N 62 
A1L31 N6  H6B  SING N N 63 
A1L31 N6  H6A  SING N N 64 
# 
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 
A1L31 InChI            InChI                1.06  "InChI=1S/C25H24FN7O2S/c1-31(2)25(35)23-22(30-20-8-7-15(26)13-33(20)23)14-11-32(12-14)21-9-17(24(34)28-10-19(27)36)16-5-3-4-6-18(16)29-21/h3-9,13-14H,10-12H2,1-2H3,(H2,27,36)(H,28,34)" 
A1L31 InChIKey         InChI                1.06  ZCOFOZHMMNQONH-UHFFFAOYSA-N                                                                                                                                                              
A1L31 SMILES_CANONICAL CACTVS               3.385 "CN(C)C(=O)c1n2cc(F)ccc2nc1C3CN(C3)c4cc(C(=O)NCC(N)=S)c5ccccc5n4"                                                                                                                        
A1L31 SMILES           CACTVS               3.385 "CN(C)C(=O)c1n2cc(F)ccc2nc1C3CN(C3)c4cc(C(=O)NCC(N)=S)c5ccccc5n4"                                                                                                                        
A1L31 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)C(=O)c1c(nc2n1cc(cc2)F)C3CN(C3)c4cc(c5ccccc5n4)C(=O)NCC(=S)N"                                                                                                                      
A1L31 SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)C(=O)c1c(nc2n1cc(cc2)F)C3CN(C3)c4cc(c5ccccc5n4)C(=O)NCC(=S)N"                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1L31 
_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        "~{N}-(2-azanyl-2-sulfanylidene-ethyl)-2-[3-[3-(dimethylcarbamoyl)-6-fluoranyl-imidazo[1,2-a]pyridin-2-yl]azetidin-1-yl]quinoline-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L31 "Create component" 2024-08-26 PDBJ 
A1L31 "Initial release"  2025-01-29 RCSB 
# 
