data_A1A3K
# 
_chem_comp.id                                    A1A3K 
_chem_comp.name                                  "(3P)-3-(4-chloro-1H-imidazol-2-yl)-5-[(1R)-1-{[(3M)-3-(1H-pyrazol-5-yl)phenyl]oxy}ethyl]pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 Cl N5 O" 
_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                    2024-11-22 
_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                        365.816 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A3K 
_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        9DC9 
_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 
A1A3K C4   C1  C  0 1 Y N N N N N -0.256 30.720 2.299  2.155  -0.407 -0.490 C4   A1A3K 1  
A1A3K C5   C2  C  0 1 Y N N N N N -0.398 31.566 1.202  3.203  -1.174 0.032  C5   A1A3K 2  
A1A3K C6   C3  C  0 1 Y N N N N N 0.090  32.874 1.282  3.007  -2.542 0.222  C6   A1A3K 3  
A1A3K C8   C4  C  0 1 Y N N N N N 0.846  32.512 3.427  0.853  -2.407 -0.583 C8   A1A3K 4  
A1A3K C9   C5  C  0 1 Y N N N N N -1.082 31.106 -0.031 4.496  -0.545 0.375  C9   A1A3K 5  
A1A3K C12  C6  C  0 1 Y N N N N N -2.298 29.935 -1.450 6.563  -0.242 1.058  C12  A1A3K 6  
A1A3K C13  C7  C  0 1 Y N N N N N -1.791 31.030 -2.084 6.050  0.936  0.647  C13  A1A3K 7  
A1A3K C3   C8  C  0 1 Y N N N N N 0.380  31.211 3.425  0.965  -1.044 -0.795 C3   A1A3K 8  
A1A3K C1   C9  C  0 1 N N N N N N -0.734 30.194 5.415  -0.256 -0.451 -2.870 C1   A1A3K 9  
A1A3K C17  C10 C  0 1 Y N N N N N 2.375  28.953 3.842  -2.454 0.141  -0.726 C17  A1A3K 10 
A1A3K C18  C11 C  0 1 Y N N N N N 2.706  27.840 3.076  -2.347 1.378  -1.347 C18  A1A3K 11 
A1A3K C19  C12 C  0 1 Y N N N N N 3.997  27.679 2.598  -3.406 2.267  -1.314 C19  A1A3K 12 
A1A3K C2   C13 C  0 1 N N R N N N 0.587  30.377 4.654  -0.196 -0.262 -1.353 C2   A1A3K 13 
A1A3K C20  C14 C  0 1 Y N N N N N 4.960  28.632 2.868  -4.576 1.929  -0.664 C20  A1A3K 14 
A1A3K C21  C15 C  0 1 Y N N N N N 4.651  29.758 3.634  -4.691 0.688  -0.037 C21  A1A3K 15 
A1A3K C22  C16 C  0 1 Y N N N N N 3.348  29.912 4.108  -3.623 -0.207 -0.071 C22  A1A3K 16 
A1A3K C23  C17 C  0 1 Y N N N N N 5.650  30.818 3.938  -5.944 0.323  0.661  C23  A1A3K 17 
A1A3K C24  C18 C  0 1 Y N N N N N 5.444  31.915 4.724  -7.064 1.097  0.773  C24  A1A3K 18 
A1A3K C25  C19 C  0 1 Y N N N N N 6.627  32.669 4.749  -8.009 0.379  1.506  C25  A1A3K 19 
A1A3K N10  N1  N  0 1 Y N N N N N -1.848 29.971 -0.147 5.585  -1.186 0.888  N10  A1A3K 20 
A1A3K N14  N2  N  0 1 Y N N N N N -1.063 31.728 -1.198 4.794  0.728  0.234  N14  A1A3K 21 
A1A3K N26  N3  N  0 1 Y N N N N N 7.520  32.058 4.009  -7.494 -0.780 1.829  N26  A1A3K 22 
A1A3K N27  N4  N  0 1 Y N N N N N 6.934  30.895 3.478  -6.196 -0.851 1.307  N27  A1A3K 23 
A1A3K N7   N5  N  0 1 Y N N N N N 0.693  33.304 2.375  1.856  -3.103 -0.085 N7   A1A3K 24 
A1A3K O16  O1  O  0 1 N N N N N N 1.099  29.078 4.336  -1.412 -0.731 -0.766 O16  A1A3K 25 
A1A3K CL15 CL1 CL 0 0 N N N N N N -2.046 31.445 -3.755 6.878  2.462  0.652  CL15 A1A3K 26 
A1A3K H33  H1  H  0 1 N N N N N N -0.632 29.708 2.271  2.270  0.655  -0.646 H33  A1A3K 27 
A1A3K H34  H2  H  0 1 N N N N N N -0.028 33.540 0.440  3.807  -3.147 0.624  H34  A1A3K 28 
A1A3K H35  H3  H  0 1 N N N N N N 1.346  32.892 4.305  -0.075 -2.907 -0.821 H35  A1A3K 29 
A1A3K H36  H4  H  0 1 N N N N N N -2.934 29.179 -1.887 7.557  -0.410 1.446  H36  A1A3K 30 
A1A3K H30  H5  H  0 1 N N N N N N -0.560 29.580 6.311  -1.096 0.115  -3.274 H30  A1A3K 31 
A1A3K H29  H6  H  0 1 N N N N N N -1.124 31.178 5.715  0.671  -0.094 -3.318 H29  A1A3K 32 
A1A3K H31  H7  H  0 1 N N N N N N -1.465 29.693 4.764  -0.387 -1.509 -3.100 H31  A1A3K 33 
A1A3K H37  H8  H  0 1 N N N N N N 1.954  27.098 2.853  -1.434 1.648  -1.857 H37  A1A3K 34 
A1A3K H38  H9  H  0 1 N N N N N N 4.251  26.807 2.013  -3.318 3.228  -1.798 H38  A1A3K 35 
A1A3K H32  H10 H  0 1 N N N N N N 1.294  30.898 5.316  -0.066 0.795  -1.124 H32  A1A3K 36 
A1A3K H39  H11 H  0 1 N N N N N N 5.961  28.505 2.483  -5.401 2.626  -0.639 H39  A1A3K 37 
A1A3K H40  H12 H  0 1 N N N N N N 3.091  30.786 4.688  -3.709 -1.171 0.408  H40  A1A3K 38 
A1A3K H41  H13 H  0 1 N N N N N N 4.527  32.161 5.239  -7.194 2.089  0.366  H41  A1A3K 39 
A1A3K H42  H14 H  0 1 N N N N N N 6.776  33.594 5.286  -9.000 0.723  1.765  H42  A1A3K 40 
A1A3K H11  H15 H  0 1 N N N N N N -2.041 29.303 0.572  5.654  -2.132 1.092  H11  A1A3K 41 
A1A3K H28  H17 H  0 1 N N N N N N 7.380  30.239 2.869  -5.585 -1.600 1.392  H28  A1A3K 42 
# 
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 
A1A3K CL15 C13 SING N N 1  
A1A3K C13  C12 DOUB Y N 2  
A1A3K C13  N14 SING Y N 3  
A1A3K C12  N10 SING Y N 4  
A1A3K N14  C9  DOUB Y N 5  
A1A3K N10  C9  SING Y N 6  
A1A3K C9   C5  SING N N 7  
A1A3K C5   C6  DOUB Y N 8  
A1A3K C5   C4  SING Y N 9  
A1A3K C6   N7  SING Y N 10 
A1A3K C4   C3  DOUB Y N 11 
A1A3K N7   C8  DOUB Y N 12 
A1A3K C19  C20 DOUB Y N 13 
A1A3K C19  C18 SING Y N 14 
A1A3K C20  C21 SING Y N 15 
A1A3K C18  C17 DOUB Y N 16 
A1A3K C3   C8  SING Y N 17 
A1A3K C3   C2  SING N N 18 
A1A3K N27  C23 SING Y N 19 
A1A3K N27  N26 SING Y N 20 
A1A3K C21  C23 SING N N 21 
A1A3K C21  C22 DOUB Y N 22 
A1A3K C17  C22 SING Y N 23 
A1A3K C17  O16 SING N N 24 
A1A3K C23  C24 DOUB Y N 25 
A1A3K N26  C25 DOUB Y N 26 
A1A3K O16  C2  SING N N 27 
A1A3K C2   C1  SING N N 28 
A1A3K C24  C25 SING Y N 29 
A1A3K C4   H33 SING N N 30 
A1A3K C6   H34 SING N N 31 
A1A3K C8   H35 SING N N 32 
A1A3K C12  H36 SING N N 33 
A1A3K C1   H30 SING N N 34 
A1A3K C1   H29 SING N N 35 
A1A3K C1   H31 SING N N 36 
A1A3K C18  H37 SING N N 37 
A1A3K C19  H38 SING N N 38 
A1A3K C2   H32 SING N N 39 
A1A3K C20  H39 SING N N 40 
A1A3K C22  H40 SING N N 41 
A1A3K C24  H41 SING N N 42 
A1A3K C25  H42 SING N N 43 
A1A3K N10  H11 SING N N 44 
A1A3K N27  H28 SING N N 45 
# 
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 
A1A3K SMILES           ACDLabs              14.52 "Clc1nc([NH]c1)c1cc(cnc1)C(C)Oc1cccc(c1)c1ccn[NH]1"                                                                                               
A1A3K InChI            InChI                1.06  "InChI=1S/C19H16ClN5O/c1-12(14-7-15(10-21-9-14)19-22-11-18(20)24-19)26-16-4-2-3-13(8-16)17-5-6-23-25-17/h2-12H,1H3,(H,22,24)(H,23,25)/t12-/m1/s1" 
A1A3K InChIKey         InChI                1.06  FKQIJOHOBMULLA-GFCCVEGCSA-N                                                                                                                       
A1A3K SMILES_CANONICAL CACTVS               3.385 "C[C@@H](Oc1cccc(c1)c2[nH]ncc2)c3cncc(c3)c4[nH]cc(Cl)n4"                                                                                          
A1A3K SMILES           CACTVS               3.385 "C[CH](Oc1cccc(c1)c2[nH]ncc2)c3cncc(c3)c4[nH]cc(Cl)n4"                                                                                            
A1A3K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](c1cc(cnc1)c2[nH]cc(n2)Cl)Oc3cccc(c3)c4ccn[nH]4"                                                                                           
A1A3K SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1cc(cnc1)c2[nH]cc(n2)Cl)Oc3cccc(c3)c4ccn[nH]4"                                                                                               
# 
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 
A1A3K "SYSTEMATIC NAME" ACDLabs              14.52 "(3P)-3-(4-chloro-1H-imidazol-2-yl)-5-[(1R)-1-{[(3M)-3-(1H-pyrazol-5-yl)phenyl]oxy}ethyl]pyridine" 
A1A3K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-(4-chloranyl-1~{H}-imidazol-2-yl)-5-[(1~{R})-1-[3-(1~{H}-pyrazol-5-yl)phenoxy]ethyl]pyridine"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A3K "Create component" 2024-08-26 RCSB 
A1A3K "Initial release"  2024-11-27 RCSB 
# 
