data_A1AHI
# 
_chem_comp.id                                    A1AHI 
_chem_comp.name                                  "3,5-dichloro-N-[(1-{[(4S)-2,2-dimethyloxan-4-yl]methyl}-4-fluoropiperidin-4-yl)methyl]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H29 Cl2 F N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-08 
_chem_comp.pdbx_modified_date                    2024-04-19 
_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                        431.372 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AHI 
_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        9AYJ 
_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 
A1AHI C10 C1  C  0 1 N N N N N N 133.134 131.681 137.090 6.478  -0.623 0.630  C10 A1AHI 1  
A1AHI C13 C2  C  0 1 N N N N N N 131.314 130.500 135.846 5.417  0.538  -1.306 C13 A1AHI 2  
A1AHI C15 C3  C  0 1 N N N N N N 129.804 129.607 139.423 2.733  2.504  1.266  C15 A1AHI 3  
A1AHI C17 C4  C  0 1 N N N N N N 129.053 130.611 140.272 1.424  2.989  0.639  C17 A1AHI 4  
A1AHI C20 C5  C  0 1 N N N N N N 132.983 132.996 134.981 8.456  -2.080 0.173  C20 A1AHI 5  
A1AHI C21 C6  C  0 1 N N N N N N 135.147 132.158 135.795 6.177  -2.807 -0.548 C21 A1AHI 6  
A1AHI C22 C7  C  0 1 N N N N N N 129.621 133.758 143.435 -3.143 1.459  -0.395 C22 A1AHI 7  
A1AHI C24 C8  C  0 1 Y N N N N N 130.265 136.160 143.720 -5.445 0.598  -0.799 C24 A1AHI 8  
A1AHI C26 C9  C  0 1 Y N N N N N 127.652 136.943 143.632 -4.847 -1.754 0.547  C26 A1AHI 9  
A1AHI C28 C10 C  0 1 Y N N N N N 128.622 137.889 143.793 -6.105 -1.563 0.001  C28 A1AHI 10 
A1AHI C08 C11 C  0 1 N N S N N N 132.072 130.600 137.157 5.154  -0.105 0.059  C08 A1AHI 11 
A1AHI C09 C12 C  0 1 N N N N N N 131.088 130.992 138.253 4.559  0.935  1.009  C09 A1AHI 12 
A1AHI C11 C13 C  0 1 N N N N N N 133.669 131.821 135.671 7.105  -1.604 -0.364 C11 A1AHI 13 
A1AHI C12 C14 C  0 1 N N N N N N 129.996 131.273 141.258 0.396  1.855  0.674  C12 A1AHI 14 
A1AHI C14 C15 C  0 1 N N N N N N 131.850 130.121 140.135 2.285  0.224  0.580  C14 A1AHI 15 
A1AHI C16 C16 C  0 1 N N N N N N 131.177 130.370 141.476 0.962  0.641  -0.068 C16 A1AHI 16 
A1AHI C18 C17 C  0 1 N N N N N N 132.232 130.245 134.674 6.085  -0.488 -2.225 C18 A1AHI 17 
A1AHI C19 C18 C  0 1 N N N N N N 129.285 131.465 142.563 -0.895 2.314  -0.007 C19 A1AHI 18 
A1AHI C23 C19 C  0 1 Y N N N N N 129.275 135.223 143.549 -4.174 0.408  -0.255 C23 A1AHI 19 
A1AHI C25 C20 C  0 1 Y N N N N N 127.967 135.623 143.514 -3.880 -0.777 0.421  C25 A1AHI 20 
A1AHI C27 C21 C  0 1 Y N N N N N 129.930 137.484 143.834 -6.404 -0.387 -0.666 C27 A1AHI 21 
A1AHI F03 F1  F  0 1 N N N N N N 130.444 132.466 140.829 0.128  1.508  2.002  F03 A1AHI 22 
A1AHI N06 N1  N  0 1 N N N N N N 131.013 130.024 139.134 3.234  1.343  0.521  N06 A1AHI 23 
A1AHI N07 N2  N  0 1 N N N N N N 128.912 132.849 142.601 -1.916 1.273  0.131  N07 A1AHI 24 
A1AHI O04 O1  O  0 1 N N N N N N 133.546 130.607 134.965 7.294  -0.951 -1.621 O04 A1AHI 25 
A1AHI O05 O2  O  0 1 N N N N N N 130.490 133.340 144.071 -3.402 2.490  -0.985 O05 A1AHI 26 
A1AHI CL1 CL1 CL 0 0 N N N N N N 125.966 137.417 143.554 -4.481 -3.232 1.382  CL1 A1AHI 27 
A1AHI CL2 CL2 CL 0 0 N N N N N N 131.181 138.708 144.034 -7.988 -0.151 -1.336 CL2 A1AHI 28 
A1AHI H1  H1  H  0 1 N N N N N N 133.962 131.416 137.764 7.157  0.214  0.793  H1  A1AHI 29 
A1AHI H2  H2  H  0 1 N N N N N N 132.695 132.639 137.407 6.292  -1.130 1.577  H2  A1AHI 30 
A1AHI H3  H3  H  0 1 N N N N N N 130.775 131.444 135.675 4.473  0.860  -1.745 H3  A1AHI 31 
A1AHI H4  H4  H  0 1 N N N N N N 130.592 129.673 135.917 6.074  1.399  -1.183 H4  A1AHI 32 
A1AHI H5  H5  H  0 1 N N N N N N 129.249 129.446 138.487 3.472  3.305  1.230  H5  A1AHI 33 
A1AHI H6  H6  H  0 1 N N N N N N 129.877 128.658 139.974 2.555  2.221  2.304  H6  A1AHI 34 
A1AHI H7  H7  H  0 1 N N N N N N 128.611 131.379 139.620 1.045  3.842  1.202  H7  A1AHI 35 
A1AHI H8  H8  H  0 1 N N N N N N 128.254 130.094 140.824 1.604  3.286  -0.394 H8  A1AHI 36 
A1AHI H9  H9  H  0 1 N N N N N N 133.118 133.906 135.584 8.903  -2.778 -0.535 H9  A1AHI 37 
A1AHI H10 H10 H  0 1 N N N N N N 133.427 133.146 133.986 9.117  -1.223 0.304  H10 A1AHI 38 
A1AHI H11 H11 H  0 1 N N N N N N 131.909 132.783 134.875 8.312  -2.578 1.132  H11 A1AHI 39 
A1AHI H12 H12 H  0 1 N N N N N N 135.263 133.104 136.344 6.032  -3.304 0.411  H12 A1AHI 40 
A1AHI H13 H13 H  0 1 N N N N N N 135.662 131.353 136.339 5.214  -2.468 -0.930 H13 A1AHI 41 
A1AHI H14 H14 H  0 1 N N N N N N 135.585 132.261 134.791 6.623  -3.505 -1.255 H14 A1AHI 42 
A1AHI H15 H15 H  0 1 N N N N N N 131.300 135.855 143.764 -5.680 1.515  -1.319 H15 A1AHI 43 
A1AHI H16 H16 H  0 1 N N N N N N 128.364 138.934 143.886 -6.858 -2.330 0.103  H16 A1AHI 44 
A1AHI H17 H17 H  0 1 N N N N N N 132.535 129.632 137.398 4.458  -0.936 -0.058 H17 A1AHI 45 
A1AHI H18 H18 H  0 1 N N N N N N 131.435 131.912 138.746 4.462  0.504  2.005  H18 A1AHI 46 
A1AHI H19 H19 H  0 1 N N N N N N 130.095 131.165 137.811 5.214  1.806  1.051  H19 A1AHI 47 
A1AHI H20 H20 H  0 1 N N N N N N 132.421 129.183 140.202 2.109  -0.049 1.621  H20 A1AHI 48 
A1AHI H21 H21 H  0 1 N N N N N N 132.538 130.955 139.932 2.698  -0.631 0.045  H21 A1AHI 49 
A1AHI H22 H22 H  0 1 N N N N N N 130.839 129.415 141.904 0.253  -0.184 -0.010 H22 A1AHI 50 
A1AHI H23 H23 H  0 1 N N N N N N 131.888 130.850 142.164 1.135  0.900  -1.113 H23 A1AHI 51 
A1AHI H24 H24 H  0 1 N N N N N N 131.882 130.832 133.812 5.411  -1.330 -2.381 H24 A1AHI 52 
A1AHI H25 H25 H  0 1 N N N N N N 132.203 129.174 134.424 6.313  -0.023 -3.184 H25 A1AHI 53 
A1AHI H26 H26 H  0 1 N N N N N N 128.391 130.825 142.611 -1.246 3.233  0.462  H26 A1AHI 54 
A1AHI H27 H27 H  0 1 N N N N N N 129.953 131.225 143.403 -0.703 2.496  -1.065 H27 A1AHI 55 
A1AHI H28 H28 H  0 1 N N N N N N 127.183 134.891 143.393 -2.898 -0.929 0.844  H28 A1AHI 56 
A1AHI H30 H30 H  0 1 N N N N N N 128.152 133.176 142.040 -1.710 0.450  0.601  H30 A1AHI 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 
A1AHI C18 O04 SING N N 1  
A1AHI C18 C13 SING N N 2  
A1AHI O04 C11 SING N N 3  
A1AHI C20 C11 SING N N 4  
A1AHI C11 C21 SING N N 5  
A1AHI C11 C10 SING N N 6  
A1AHI C13 C08 SING N N 7  
A1AHI C10 C08 SING N N 8  
A1AHI C08 C09 SING N N 9  
A1AHI C09 N06 SING N N 10 
A1AHI N06 C15 SING N N 11 
A1AHI N06 C14 SING N N 12 
A1AHI C15 C17 SING N N 13 
A1AHI C14 C16 SING N N 14 
A1AHI C17 C12 SING N N 15 
A1AHI F03 C12 SING N N 16 
A1AHI C12 C16 SING N N 17 
A1AHI C12 C19 SING N N 18 
A1AHI C19 N07 SING N N 19 
A1AHI N07 C22 SING N N 20 
A1AHI C22 C23 SING N N 21 
A1AHI C22 O05 DOUB N N 22 
A1AHI C25 C23 DOUB Y N 23 
A1AHI C25 C26 SING Y N 24 
A1AHI C23 C24 SING Y N 25 
A1AHI CL1 C26 SING N N 26 
A1AHI C26 C28 DOUB Y N 27 
A1AHI C24 C27 DOUB Y N 28 
A1AHI C28 C27 SING Y N 29 
A1AHI C27 CL2 SING N N 30 
A1AHI C10 H1  SING N N 31 
A1AHI C10 H2  SING N N 32 
A1AHI C13 H3  SING N N 33 
A1AHI C13 H4  SING N N 34 
A1AHI C15 H5  SING N N 35 
A1AHI C15 H6  SING N N 36 
A1AHI C17 H7  SING N N 37 
A1AHI C17 H8  SING N N 38 
A1AHI C20 H9  SING N N 39 
A1AHI C20 H10 SING N N 40 
A1AHI C20 H11 SING N N 41 
A1AHI C21 H12 SING N N 42 
A1AHI C21 H13 SING N N 43 
A1AHI C21 H14 SING N N 44 
A1AHI C24 H15 SING N N 45 
A1AHI C28 H16 SING N N 46 
A1AHI C08 H17 SING N N 47 
A1AHI C09 H18 SING N N 48 
A1AHI C09 H19 SING N N 49 
A1AHI C14 H20 SING N N 50 
A1AHI C14 H21 SING N N 51 
A1AHI C16 H22 SING N N 52 
A1AHI C16 H23 SING N N 53 
A1AHI C18 H24 SING N N 54 
A1AHI C18 H25 SING N N 55 
A1AHI C19 H26 SING N N 56 
A1AHI C19 H27 SING N N 57 
A1AHI C25 H28 SING N N 58 
A1AHI N07 H30 SING N N 59 
# 
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 
A1AHI SMILES           ACDLabs              12.01 "Clc1cc(cc(Cl)c1)C(=O)NCC1(F)CCN(CC1)CC1CC(C)(C)OCC1"                                                                                                           
A1AHI InChI            InChI                1.06  "InChI=1S/C21H29Cl2FN2O2/c1-20(2)12-15(3-8-28-20)13-26-6-4-21(24,5-7-26)14-25-19(27)16-9-17(22)11-18(23)10-16/h9-11,15H,3-8,12-14H2,1-2H3,(H,25,27)/t15-/m0/s1" 
A1AHI InChIKey         InChI                1.06  DKNDOKIVCXTFHJ-HNNXBMFYSA-N                                                                                                                                     
A1AHI SMILES_CANONICAL CACTVS               3.385 "CC1(C)C[C@H](CCO1)CN2CCC(F)(CC2)CNC(=O)c3cc(Cl)cc(Cl)c3"                                                                                                       
A1AHI SMILES           CACTVS               3.385 "CC1(C)C[CH](CCO1)CN2CCC(F)(CC2)CNC(=O)c3cc(Cl)cc(Cl)c3"                                                                                                        
A1AHI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(C[C@H](CCO1)CN2CCC(CC2)(CNC(=O)c3cc(cc(c3)Cl)Cl)F)C"                                                                                                       
A1AHI SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(CC(CCO1)CN2CCC(CC2)(CNC(=O)c3cc(cc(c3)Cl)Cl)F)C"                                                                                                           
# 
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 
A1AHI "SYSTEMATIC NAME" ACDLabs              12.01 "3,5-dichloro-N-[(1-{[(4S)-2,2-dimethyloxan-4-yl]methyl}-4-fluoropiperidin-4-yl)methyl]benzamide"                 
A1AHI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3,5-bis(chloranyl)-~{N}-[[1-[[(4~{S})-2,2-dimethyloxan-4-yl]methyl]-4-fluoranyl-piperidin-4-yl]methyl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AHI "Create component" 2024-03-08 RCSB 
A1AHI "Initial release"  2024-04-24 RCSB 
# 
