data_A1AON
# 
_chem_comp.id                                    A1AON 
_chem_comp.name                                  "(2S)-1-(3,4-dichlorophenoxy)-3-(4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}piperidin-1-yl)propan-2-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H21 Cl2 F3 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-19 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        465.297 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AON 
_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        9BFM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AON C10  C1  C  0 1 Y N N N N N 137.215 140.504 134.203 -7.515 -0.215 -0.475 C10  A1AON 1  
A1AON C12  C2  C  0 1 Y N N N N N 138.498 140.766 133.757 -6.355 0.517  -0.654 C12  A1AON 2  
A1AON C13  C3  C  0 1 N N N N N N 142.360 142.299 130.583 -0.425 0.751  0.801  C13  A1AON 3  
A1AON C15  C4  C  0 1 N N N N N N 141.400 141.781 128.683 1.129  1.380  -0.945 C15  A1AON 4  
A1AON C16  C5  C  0 1 N N N N N N 140.752 142.382 127.437 2.217  2.387  -1.325 C16  A1AON 5  
A1AON C17  C6  C  0 1 N N N N N N 140.502 143.801 127.515 3.412  2.221  -0.382 C17  A1AON 6  
A1AON C18  C7  C  0 1 N N N N N N 141.598 144.592 128.021 2.943  2.415  1.062  C18  A1AON 7  
A1AON C19  C8  C  0 1 N N N N N N 142.471 143.848 129.028 1.834  1.407  1.373  C19  A1AON 8  
A1AON C21  C9  C  0 1 Y N N N N N 138.823 144.060 125.678 5.302  0.642  -0.223 C21  A1AON 9  
A1AON C02  C10 C  0 1 N N S N N N 141.859 142.890 131.900 -1.702 1.312  0.172  C02  A1AON 10 
A1AON C03  C11 C  0 1 N N N N N N 140.343 142.768 132.057 -2.877 0.385  0.488  C03  A1AON 11 
A1AON C05  C12 C  0 1 Y N N N N N 138.707 141.155 132.447 -5.185 0.127  -0.020 C05  A1AON 12 
A1AON C06  C13 C  0 1 Y N N N N N 137.633 141.285 131.581 -5.180 -0.998 0.792  C06  A1AON 13 
A1AON C07  C14 C  0 1 Y N N N N N 136.349 141.024 132.029 -6.340 -1.727 0.969  C07  A1AON 14 
A1AON C08  C15 C  0 1 Y N N N N N 136.140 140.633 133.340 -7.508 -1.334 0.340  C08  A1AON 15 
A1AON C23  C16 C  0 1 Y N N N N N 137.290 144.297 123.976 7.319  1.452  0.533  C23  A1AON 16 
A1AON C24  C17 C  0 1 Y N N N N N 136.340 143.688 124.780 7.869  0.187  0.386  C24  A1AON 17 
A1AON C25  C18 C  0 1 Y N N N N N 136.701 143.277 126.052 7.059  -0.837 -0.078 C25  A1AON 18 
A1AON C27  C19 C  0 1 N N N N N N 135.692 142.604 126.979 7.613  -2.227 -0.253 C27  A1AON 19 
A1AON F28  F1  F  0 1 N N N N N N 136.157 142.648 128.261 7.444  -2.950 0.933  F28  A1AON 20 
A1AON F29  F2  F  0 1 N N N N N N 135.532 141.302 126.604 6.935  -2.872 -1.293 F29  A1AON 21 
A1AON F30  F3  F  0 1 N N N N N N 134.499 143.261 126.906 8.975  -2.151 -0.562 F30  A1AON 22 
A1AON N14  N1  N  0 1 N N N N N N 141.746 142.779 129.650 0.714  1.608  0.445  N14  A1AON 23 
A1AON N20  N2  N  0 1 N N N N N N 140.170 144.255 126.179 3.975  0.877  -0.538 N20  A1AON 24 
A1AON N22  N3  N  0 1 Y N N N N N 138.510 144.462 124.458 6.048  1.642  0.223  N22  A1AON 25 
A1AON N26  N4  N  0 1 Y N N N N N 137.938 143.476 126.463 5.795  -0.579 -0.370 N26  A1AON 26 
A1AON O01  O1  O  0 1 N N N N N N 142.470 142.179 132.941 -1.964 2.612  0.706  O01  A1AON 27 
A1AON O04  O2  O  0 1 N N N N N N 140.003 141.418 132.004 -4.044 0.845  -0.195 O04  A1AON 28 
A1AON CL09 CL1 CL 0 0 N N N N N N 134.485 140.294 133.915 -8.964 -2.252 0.564  CL09 A1AON 29 
A1AON CL11 CL2 CL 0 0 N N N N N N 136.958 140.000 135.894 -8.980 0.273  -1.267 CL11 A1AON 30 
A1AON H121 H1  H  0 0 N N N N N N 139.336 140.667 134.432 -6.361 1.393  -1.286 H121 A1AON 31 
A1AON H132 H2  H  0 0 N N N N N N 142.212 141.209 130.594 -0.535 0.725  1.885  H132 A1AON 32 
A1AON H131 H3  H  0 0 N N N N N N 143.431 142.523 130.468 -0.251 -0.259 0.430  H131 A1AON 33 
A1AON H152 H4  H  0 0 N N N N N N 140.694 141.073 129.142 0.271  1.506  -1.605 H152 A1AON 34 
A1AON H151 H5  H  0 0 N N N N N N 142.314 141.246 128.384 1.520  0.368  -1.046 H151 A1AON 35 
A1AON H162 H6  H  0 0 N N N N N N 139.791 141.873 127.271 2.536  2.208  -2.352 H162 A1AON 36 
A1AON H161 H7  H  0 0 N N N N N N 141.418 142.197 126.581 1.822  3.400  -1.237 H161 A1AON 37 
A1AON H171 H8  H  0 0 N N N N N N 139.628 143.964 128.163 4.171  2.965  -0.622 H171 A1AON 38 
A1AON H181 H9  H  0 0 N N N N N N 142.228 144.897 127.173 3.780  2.255  1.741  H181 A1AON 39 
A1AON H182 H10 H  0 0 N N N N N N 141.185 145.486 128.511 2.560  3.428  1.188  H182 A1AON 40 
A1AON H192 H11 H  0 0 N N N N N N 143.346 143.433 128.507 2.221  0.394  1.261  H192 A1AON 41 
A1AON H191 H12 H  0 0 N N N N N N 142.806 144.553 129.803 1.488  1.552  2.397  H191 A1AON 42 
A1AON H021 H13 H  0 0 N N N N N N 142.136 143.954 131.941 -1.574 1.382  -0.908 H021 A1AON 43 
A1AON H032 H14 H  0 0 N N N N N N 140.034 143.191 133.024 -2.639 -0.627 0.160  H032 A1AON 44 
A1AON H031 H15 H  0 0 N N N N N N 139.840 143.310 131.242 -3.061 0.384  1.562  H031 A1AON 45 
A1AON H061 H16 H  0 0 N N N N N N 137.797 141.590 130.558 -4.268 -1.306 1.283  H061 A1AON 46 
A1AON H071 H17 H  0 0 N N N N N N 135.511 141.126 131.355 -6.335 -2.603 1.601  H071 A1AON 47 
A1AON H231 H18 H  0 0 N N N N N N 137.040 144.629 122.979 7.922  2.271  0.897  H231 A1AON 48 
A1AON H241 H19 H  0 0 N N N N N N 135.333 143.536 124.420 8.904  0.004  0.632  H241 A1AON 49 
A1AON H201 H21 H  0 0 N N N N N N 140.787 143.783 125.549 3.417  0.152  -0.862 H201 A1AON 50 
A1AON H011 H22 H  0 0 N N N N N N 142.177 142.525 133.776 -2.089 2.625  1.664  H011 A1AON 51 
# 
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 
A1AON C23 N22  DOUB Y N 1  
A1AON C23 C24  SING Y N 2  
A1AON N22 C21  SING Y N 3  
A1AON C24 C25  DOUB Y N 4  
A1AON C21 N20  SING N N 5  
A1AON C21 N26  DOUB Y N 6  
A1AON C25 N26  SING Y N 7  
A1AON C25 C27  SING N N 8  
A1AON N20 C17  SING N N 9  
A1AON F29 C27  SING N N 10 
A1AON F30 C27  SING N N 11 
A1AON C27 F28  SING N N 12 
A1AON C16 C17  SING N N 13 
A1AON C16 C15  SING N N 14 
A1AON C17 C18  SING N N 15 
A1AON C18 C19  SING N N 16 
A1AON C15 N14  SING N N 17 
A1AON C19 N14  SING N N 18 
A1AON N14 C13  SING N N 19 
A1AON C13 C02  SING N N 20 
A1AON C06 C07  DOUB Y N 21 
A1AON C06 C05  SING Y N 22 
A1AON C02 C03  SING N N 23 
A1AON C02 O01  SING N N 24 
A1AON O04 C03  SING N N 25 
A1AON O04 C05  SING N N 26 
A1AON C07 C08  SING Y N 27 
A1AON C05 C12  DOUB Y N 28 
A1AON C08 CL09 SING N N 29 
A1AON C08 C10  DOUB Y N 30 
A1AON C12 C10  SING Y N 31 
A1AON C10 CL11 SING N N 32 
A1AON C12 H121 SING N N 33 
A1AON C13 H132 SING N N 34 
A1AON C13 H131 SING N N 35 
A1AON C15 H152 SING N N 36 
A1AON C15 H151 SING N N 37 
A1AON C16 H162 SING N N 38 
A1AON C16 H161 SING N N 39 
A1AON C17 H171 SING N N 40 
A1AON C18 H181 SING N N 41 
A1AON C18 H182 SING N N 42 
A1AON C19 H192 SING N N 43 
A1AON C19 H191 SING N N 44 
A1AON C02 H021 SING N N 45 
A1AON C03 H032 SING N N 46 
A1AON C03 H031 SING N N 47 
A1AON C06 H061 SING N N 48 
A1AON C07 H071 SING N N 49 
A1AON C23 H231 SING N N 50 
A1AON C24 H241 SING N N 51 
A1AON N20 H201 SING N N 52 
A1AON O01 H011 SING N N 53 
# 
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 
A1AON SMILES           ACDLabs              12.01 "OC(CN1CCC(CC1)Nc1nc(ccn1)C(F)(F)F)COc1ccc(Cl)c(Cl)c1"                                                                                                                           
A1AON InChI            InChI                1.06  "InChI=1S/C19H21Cl2F3N4O2/c20-15-2-1-14(9-16(15)21)30-11-13(29)10-28-7-4-12(5-8-28)26-18-25-6-3-17(27-18)19(22,23)24/h1-3,6,9,12-13,29H,4-5,7-8,10-11H2,(H,25,26,27)/t13-/m0/s1" 
A1AON InChIKey         InChI                1.06  DEXPLCIUOWIUDC-ZDUSSCGKSA-N                                                                                                                                                      
A1AON SMILES_CANONICAL CACTVS               3.385 "O[C@H](COc1ccc(Cl)c(Cl)c1)CN2CCC(CC2)Nc3nccc(n3)C(F)(F)F"                                                                                                                       
A1AON SMILES           CACTVS               3.385 "O[CH](COc1ccc(Cl)c(Cl)c1)CN2CCC(CC2)Nc3nccc(n3)C(F)(F)F"                                                                                                                        
A1AON SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1OC[C@H](CN2CCC(CC2)Nc3nccc(n3)C(F)(F)F)O)Cl)Cl"                                                                                                                       
A1AON SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1OCC(CN2CCC(CC2)Nc3nccc(n3)C(F)(F)F)O)Cl)Cl"                                                                                                                           
# 
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 
A1AON "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-1-(3,4-dichlorophenoxy)-3-(4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}piperidin-1-yl)propan-2-ol"          
A1AON "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-1-[3,4-bis(chloranyl)phenoxy]-3-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-2-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AON "Create component" 2024-04-19 RCSB 
A1AON "Initial release"  2024-05-08 RCSB 
# 
