data_A1AQX
# 
_chem_comp.id                                    A1AQX 
_chem_comp.name                                  Camlipixant 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H24 F2 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-08 
_chem_comp.pdbx_modified_date                    2025-03-14 
_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                        458.458 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AQX 
_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        9BPC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AQX C10 C1  C 0 1 N N N N N N 148.203 151.837 112.429 1.578  -4.374 0.128  C10 A1AQX 1  
A1AQX C01 C2  C 0 1 N N S N N N 146.176 148.791 113.007 -0.688 -1.658 0.431  C01 A1AQX 2  
A1AQX C02 C3  C 0 1 N N N N N N 145.503 147.674 112.188 -1.144 -0.576 1.412  C02 A1AQX 3  
A1AQX C03 C4  C 0 1 N N N N N N 146.472 150.016 112.137 0.076  -2.750 1.190  C03 A1AQX 4  
A1AQX C04 C5  C 0 1 Y N N N N N 143.954 147.717 112.195 -1.791 0.552  0.651  C04 A1AQX 5  
A1AQX C05 C6  C 0 1 N N N N N N 146.692 151.236 114.344 -0.791 -4.397 -0.513 C05 A1AQX 6  
A1AQX C06 C7  C 0 1 N N N N N N 146.181 149.937 114.978 -1.512 -3.226 -1.189 C06 A1AQX 7  
A1AQX C07 C8  C 0 1 Y N N N N N 143.335 148.150 111.164 -1.155 1.611  0.075  C07 A1AQX 8  
A1AQX C08 C9  C 0 1 Y N N N N N 141.943 147.496 112.805 -3.277 1.860  -0.319 C08 A1AQX 9  
A1AQX C09 C10 C 0 1 Y N N N N N 143.954 148.693 109.846 0.307  1.857  0.088  C09 A1AQX 10 
A1AQX C11 C11 C 0 1 Y N N N N N 143.623 146.765 114.466 -4.215 -0.052 0.733  C11 A1AQX 11 
A1AQX C12 C12 C 0 1 Y N N N N N 140.924 147.136 113.715 -4.566 2.268  -0.719 C12 A1AQX 12 
A1AQX C13 C13 C 0 1 Y N N N N N 141.271 146.596 114.992 -5.641 1.506  -0.382 C13 A1AQX 13 
A1AQX C14 C14 C 0 1 Y N N N N N 142.637 146.416 115.352 -5.454 0.327  0.358  C14 A1AQX 14 
A1AQX C15 C15 C 0 1 Y N N N N N 143.871 150.191 109.560 0.998  2.021  -1.115 C15 A1AQX 15 
A1AQX C16 C16 C 0 1 Y N N N N N 144.534 147.880 108.980 0.992  1.931  1.303  C16 A1AQX 16 
A1AQX C17 C17 C 0 1 N N N N N N 140.156 146.208 115.975 -7.027 1.926  -0.800 C17 A1AQX 17 
A1AQX C18 C18 C 0 1 Y N N N N N 144.384 150.689 108.443 2.358  2.251  -1.103 C18 A1AQX 18 
A1AQX C19 C19 C 0 1 Y N N N N N 145.130 148.453 107.690 2.352  2.161  1.316  C19 A1AQX 19 
A1AQX C20 C20 C 0 1 Y N N N N N 145.061 149.748 107.445 3.044  2.319  0.112  C20 A1AQX 20 
A1AQX C21 C21 C 0 1 N N N N N N 149.158 152.988 110.607 3.157  -5.890 -0.824 C21 A1AQX 21 
A1AQX C22 C22 C 0 1 N N N N N N 145.665 150.284 106.143 4.500  2.566  0.125  C22 A1AQX 22 
A1AQX C23 C23 C 0 1 N N N N N N 146.828 149.774 103.952 6.613  2.963  -1.023 C23 A1AQX 23 
A1AQX F01 F1  F 0 1 N N N N N N 143.265 151.018 110.459 0.335  1.955  -2.289 F01 A1AQX 24 
A1AQX F02 F2  F 0 1 N N N N N N 144.609 146.541 109.232 0.323  1.778  2.467  F02 A1AQX 25 
A1AQX N01 N1  N 0 1 N N N N N N 147.126 151.029 112.972 0.339  -3.862 0.263  N01 A1AQX 26 
A1AQX N02 N2  N 0 1 Y N N N N N 143.287 147.296 113.215 -3.126 0.703  0.402  N02 A1AQX 27 
A1AQX N03 N3  N 0 1 Y N N N N N 141.957 148.074 111.421 -2.079 2.393  -0.506 N03 A1AQX 28 
A1AQX N04 N4  N 0 1 N N N N N N 146.241 149.324 105.207 5.168  2.718  -1.035 N04 A1AQX 29 
A1AQX O01 O1  O 0 1 N N N N N N 145.399 149.202 114.083 -1.829 -2.238 -0.205 O01 A1AQX 30 
A1AQX O02 O2  O 0 1 N N N N N N 148.430 151.866 111.043 1.798  -5.388 -0.730 O02 A1AQX 31 
A1AQX O03 O3  O 0 1 N N N N N N 148.891 152.472 113.155 2.498  -3.918 0.777  O03 A1AQX 32 
A1AQX O04 O4  O 0 1 N N N N N N 145.664 151.450 105.897 5.096  2.631  1.183  O04 A1AQX 33 
A1AQX H1  H1  H 0 1 N N N N N N 147.137 148.401 113.374 -0.037 -1.215 -0.322 H1  A1AQX 34 
A1AQX H2  H2  H 0 1 N N N N N N 145.822 146.705 112.601 -1.863 -1.001 2.113  H2  A1AQX 35 
A1AQX H3  H3  H 0 1 N N N N N N 145.844 147.759 111.146 -0.282 -0.197 1.961  H3  A1AQX 36 
A1AQX H4  H4  H 0 1 N N N N N N 145.533 150.419 111.731 1.020  -2.348 1.559  H4  A1AQX 37 
A1AQX H5  H5  H 0 1 N N N N N N 147.137 149.731 111.308 -0.525 -3.104 2.027  H5  A1AQX 38 
A1AQX H6  H6  H 0 1 N N N N N N 147.541 151.611 114.934 -1.479 -4.918 0.153  H6  A1AQX 39 
A1AQX H7  H7  H 0 1 N N N N N N 145.882 151.980 114.353 -0.422 -5.088 -1.271 H7  A1AQX 40 
A1AQX H8  H8  H 0 1 N N N N N N 145.575 150.185 115.862 -0.864 -2.788 -1.948 H8  A1AQX 41 
A1AQX H9  H9  H 0 1 N N N N N N 147.043 149.326 115.284 -2.430 -3.583 -1.655 H9  A1AQX 42 
A1AQX H10 H10 H 0 1 N N N N N N 144.661 146.630 114.733 -4.082 -0.961 1.301  H10 A1AQX 43 
A1AQX H11 H11 H 0 1 N N N N N N 139.886 147.268 113.447 -4.699 3.178  -1.286 H11 A1AQX 44 
A1AQX H12 H12 H 0 1 N N N N N N 142.895 146.007 116.318 -6.306 -0.280 0.626  H12 A1AQX 45 
A1AQX H13 H13 H 0 1 N N N N N N 139.870 145.159 115.810 -7.258 1.496  -1.775 H13 A1AQX 46 
A1AQX H14 H14 H 0 1 N N N N N N 140.517 146.331 117.007 -7.751 1.572  -0.066 H14 A1AQX 47 
A1AQX H15 H15 H 0 1 N N N N N N 139.282 146.856 115.813 -7.074 3.013  -0.862 H15 A1AQX 48 
A1AQX H16 H16 H 0 1 N N N N N N 144.324 151.748 108.240 2.892  2.377  -2.033 H16 A1AQX 49 
A1AQX H17 H17 H 0 1 N N N N N N 145.608 147.795 106.979 2.881  2.219  2.255  H17 A1AQX 50 
A1AQX H18 H18 H 0 1 N N N N N N 149.293 152.937 109.517 3.477  -6.257 0.151  H18 A1AQX 51 
A1AQX H19 H19 H 0 1 N N N N N N 148.608 153.905 110.866 3.195  -6.703 -1.549 H19 A1AQX 52 
A1AQX H20 H20 H 0 1 N N N N N N 150.142 153.000 111.098 3.820  -5.086 -1.145 H20 A1AQX 53 
A1AQX H21 H21 H 0 1 N N N N N N 147.205 148.906 103.391 7.118  2.128  -0.536 H21 A1AQX 54 
A1AQX H22 H22 H 0 1 N N N N N N 146.064 150.293 103.355 6.974  3.059  -2.046 H22 A1AQX 55 
A1AQX H23 H23 H 0 1 N N N N N N 147.659 150.463 104.162 6.821  3.882  -0.476 H23 A1AQX 56 
A1AQX H24 H24 H 0 1 N N N N N N 146.233 148.349 105.429 4.692  2.667  -1.879 H24 A1AQX 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 
A1AQX C23 N04 SING N N 1  
A1AQX N04 C22 SING N N 2  
A1AQX O04 C22 DOUB N N 3  
A1AQX C22 C20 SING N N 4  
A1AQX C20 C19 DOUB Y N 5  
A1AQX C20 C18 SING Y N 6  
A1AQX C19 C16 SING Y N 7  
A1AQX C18 C15 DOUB Y N 8  
A1AQX C16 F02 SING N N 9  
A1AQX C16 C09 DOUB Y N 10 
A1AQX C15 C09 SING Y N 11 
A1AQX C15 F01 SING N N 12 
A1AQX C09 C07 SING N N 13 
A1AQX C21 O02 SING N N 14 
A1AQX O02 C10 SING N N 15 
A1AQX C07 N03 SING Y N 16 
A1AQX C07 C04 DOUB Y N 17 
A1AQX N03 C08 DOUB Y N 18 
A1AQX C03 N01 SING N N 19 
A1AQX C03 C01 SING N N 20 
A1AQX C02 C04 SING N N 21 
A1AQX C02 C01 SING N N 22 
A1AQX C04 N02 SING Y N 23 
A1AQX C10 N01 SING N N 24 
A1AQX C10 O03 DOUB N N 25 
A1AQX C08 N02 SING Y N 26 
A1AQX C08 C12 SING Y N 27 
A1AQX N01 C05 SING N N 28 
A1AQX C01 O01 SING N N 29 
A1AQX N02 C11 SING Y N 30 
A1AQX C12 C13 DOUB Y N 31 
A1AQX O01 C06 SING N N 32 
A1AQX C05 C06 SING N N 33 
A1AQX C11 C14 DOUB Y N 34 
A1AQX C13 C14 SING Y N 35 
A1AQX C13 C17 SING N N 36 
A1AQX C01 H1  SING N N 37 
A1AQX C02 H2  SING N N 38 
A1AQX C02 H3  SING N N 39 
A1AQX C03 H4  SING N N 40 
A1AQX C03 H5  SING N N 41 
A1AQX C05 H6  SING N N 42 
A1AQX C05 H7  SING N N 43 
A1AQX C06 H8  SING N N 44 
A1AQX C06 H9  SING N N 45 
A1AQX C11 H10 SING N N 46 
A1AQX C12 H11 SING N N 47 
A1AQX C14 H12 SING N N 48 
A1AQX C17 H13 SING N N 49 
A1AQX C17 H14 SING N N 50 
A1AQX C17 H15 SING N N 51 
A1AQX C18 H16 SING N N 52 
A1AQX C19 H17 SING N N 53 
A1AQX C21 H18 SING N N 54 
A1AQX C21 H19 SING N N 55 
A1AQX C21 H20 SING N N 56 
A1AQX C23 H21 SING N N 57 
A1AQX C23 H22 SING N N 58 
A1AQX C23 H23 SING N N 59 
A1AQX N04 H24 SING N N 60 
# 
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 
A1AQX SMILES           ACDLabs              12.01 "COC(=O)N1CC(Cc2c(nc3cc(C)ccn32)c2c(F)cc(cc2F)C(=O)NC)OCC1"                                                                                                                         
A1AQX InChI            InChI                1.06  "InChI=1S/C23H24F2N4O4/c1-13-4-5-29-18(11-15-12-28(6-7-33-15)23(31)32-3)21(27-19(29)8-13)20-16(24)9-14(10-17(20)25)22(30)26-2/h4-5,8-10,15H,6-7,11-12H2,1-3H3,(H,26,30)/t15-/m0/s1" 
A1AQX InChIKey         InChI                1.06  SEHLMRJSQFAPCJ-HNNXBMFYSA-N                                                                                                                                                         
A1AQX SMILES_CANONICAL CACTVS               3.385 "CNC(=O)c1cc(F)c(c(F)c1)c2nc3cc(C)ccn3c2C[C@H]4CN(CCO4)C(=O)OC"                                                                                                                     
A1AQX SMILES           CACTVS               3.385 "CNC(=O)c1cc(F)c(c(F)c1)c2nc3cc(C)ccn3c2C[CH]4CN(CCO4)C(=O)OC"                                                                                                                      
A1AQX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccn2c(c1)nc(c2C[C@H]3CN(CCO3)C(=O)OC)c4c(cc(cc4F)C(=O)NC)F"                                                                                                                     
A1AQX SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccn2c(c1)nc(c2CC3CN(CCO3)C(=O)OC)c4c(cc(cc4F)C(=O)NC)F"                                                                                                                         
# 
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 
A1AQX "SYSTEMATIC NAME" ACDLabs              12.01 "methyl (2S)-2-({(4R)-2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl}methyl)morpholine-4-carboxylate"      
A1AQX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl (2~{S})-2-[[2-[2,6-bis(fluoranyl)-4-(methylcarbamoyl)phenyl]-7-methyl-imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AQX "Create component" 2024-05-08 RCSB 
A1AQX "Initial release"  2025-03-19 RCSB 
# 
