data_A1AHJ
# 
_chem_comp.id                                    A1AHJ 
_chem_comp.name                                  "3,5-dichloro-N-{[(1R,5S,6r)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H26 Cl2 N2 O" 
_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                        369.329 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AHJ 
_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        9AYK 
_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 
A1AHJ C10 C1  C  0 1 N N N N N N 130.791 131.360 139.375 3.277  0.912  1.665  C10 A1AHJ 1  
A1AHJ C13 C2  C  0 1 N N N N N N 131.778 131.665 136.777 5.758  -0.705 -0.677 C13 A1AHJ 2  
A1AHJ C15 C3  C  0 1 N N N N N N 129.357 135.067 143.291 -2.398 1.543  -0.188 C15 A1AHJ 3  
A1AHJ C17 C4  C  0 1 N N N N N N 132.337 133.588 135.197 7.168  -2.250 0.689  C17 A1AHJ 4  
A1AHJ C20 C5  C  0 1 Y N N N N N 126.931 135.783 142.915 -4.803 0.897  -0.235 C20 A1AHJ 5  
A1AHJ C21 C6  C  0 1 Y N N N N N 128.478 137.396 144.351 -3.136 -0.823 0.061  C21 A1AHJ 6  
A1AHJ C22 C7  C  0 1 Y N N N N N 127.282 138.343 144.501 -4.137 -1.773 0.124  C22 A1AHJ 7  
A1AHJ C24 C8  C  0 1 Y N N N N N 125.941 138.012 143.864 -5.463 -1.393 0.008  C24 A1AHJ 8  
A1AHJ C06 C9  C  0 1 N N S N N N 131.075 133.068 141.080 2.559  2.389  -0.152 C06 A1AHJ 9  
A1AHJ C07 C10 C  0 1 N N R N N N 130.672 131.636 140.911 2.147  1.874  1.242  C07 A1AHJ 10 
A1AHJ C08 C11 C  0 1 N N N N N N 129.865 132.555 141.784 1.316  1.513  0.010  C08 A1AHJ 11 
A1AHJ C09 C12 C  0 1 N N N N N N 131.632 133.478 139.930 3.905  1.696  -0.454 C09 A1AHJ 12 
A1AHJ C11 C13 C  0 1 N N N N N N 130.066 132.630 143.322 -0.049 2.188  -0.144 C11 A1AHJ 13 
A1AHJ C12 C14 C  0 1 N N N N N N 132.125 132.349 138.134 5.254  -0.034 0.603  C12 A1AHJ 14 
A1AHJ C14 C15 C  0 1 N N N N N N 132.741 132.165 135.650 7.177  -1.231 -0.452 C14 A1AHJ 15 
A1AHJ C16 C16 C  0 1 N N N N N N 134.209 132.191 136.137 7.682  -1.901 -1.731 C16 A1AHJ 16 
A1AHJ C18 C17 C  0 1 N N N N N N 132.618 131.183 134.462 8.101  -0.067 -0.087 C18 A1AHJ 17 
A1AHJ C19 C18 C  0 1 Y N N N N N 128.275 136.106 143.558 -3.464 0.521  -0.119 C19 A1AHJ 18 
A1AHJ C23 C19 C  0 1 Y N N N N N 125.763 136.737 143.071 -5.795 -0.061 -0.171 C23 A1AHJ 19 
A1AHJ N04 N1  N  0 1 N N N N N N 131.192 132.472 138.804 3.891  0.470  0.386  N04 A1AHJ 20 
A1AHJ N05 N2  N  0 1 N N N N N N 129.099 133.676 143.643 -1.105 1.176  -0.076 N05 A1AHJ 21 
A1AHJ O03 O1  O  0 1 N N N N N N 130.353 135.389 142.758 -2.686 2.713  -0.346 O03 A1AHJ 22 
A1AHJ CL1 CL1 CL 0 0 N N N N N N 127.357 139.872 145.394 -3.731 -3.446 0.348  CL1 A1AHJ 23 
A1AHJ CL2 CL2 CL 0 0 N N N N N N 124.183 136.399 142.346 -7.461 0.405  -0.314 CL2 A1AHJ 24 
A1AHJ H1  H1  H  0 1 N N N N N N 129.813 131.062 138.970 4.012  1.434  2.279  H1  A1AHJ 25 
A1AHJ H2  H2  H  0 1 N N N N N N 131.523 130.559 139.193 2.868  0.059  2.207  H2  A1AHJ 26 
A1AHJ H3  H3  H  0 1 N N N N N N 130.741 131.910 136.503 5.100  -1.534 -0.936 H3  A1AHJ 27 
A1AHJ H4  H4  H  0 1 N N N N N N 131.881 130.575 136.884 5.765  0.022  -1.490 H4  A1AHJ 28 
A1AHJ H5  H5  H  0 1 N N N N N N 132.426 134.283 136.045 8.179  -2.625 0.849  H5  A1AHJ 29 
A1AHJ H6  H6  H  0 1 N N N N N N 133.001 133.916 134.383 6.808  -1.773 1.600  H6  A1AHJ 30 
A1AHJ H7  H7  H  0 1 N N N N N N 131.297 133.577 134.840 6.510  -3.080 0.430  H7  A1AHJ 31 
A1AHJ H8  H8  H  0 1 N N N N N N 126.811 134.872 142.347 -5.063 1.937  -0.371 H8  A1AHJ 32 
A1AHJ H9  H9  H  0 1 N N N N N N 129.435 137.633 144.792 -2.102 -1.120 0.151  H9  A1AHJ 33 
A1AHJ H10 H10 H  0 1 N N N N N N 125.110 138.692 143.979 -6.242 -2.140 0.058  H10 A1AHJ 34 
A1AHJ H11 H11 H  0 1 N N N N N N 131.875 133.053 141.835 2.445  3.436  -0.433 H11 A1AHJ 35 
A1AHJ H12 H12 H  0 1 N N N N N N 131.303 130.949 141.494 1.739  2.539  2.003  H12 A1AHJ 36 
A1AHJ H13 H13 H  0 1 N N N N N N 128.884 132.876 141.405 1.374  0.486  -0.353 H13 A1AHJ 37 
A1AHJ H14 H14 H  0 1 N N N N N N 132.728 133.480 140.024 3.967  1.432  -1.510 H14 A1AHJ 38 
A1AHJ H15 H15 H  0 1 N N N N N N 131.283 134.492 139.685 4.737  2.342  -0.174 H15 A1AHJ 39 
A1AHJ H16 H16 H  0 1 N N N N N N 129.819 131.678 143.815 -0.187 2.913  0.658  H16 A1AHJ 40 
A1AHJ H17 H17 H  0 1 N N N N N N 131.092 132.925 143.587 -0.095 2.698  -1.106 H17 A1AHJ 41 
A1AHJ H18 H18 H  0 1 N N N N N N 132.865 131.732 138.664 5.247  -0.761 1.415  H18 A1AHJ 42 
A1AHJ H19 H19 H  0 1 N N N N N N 132.552 133.342 137.933 5.911  0.795  0.862  H19 A1AHJ 43 
A1AHJ H20 H20 H  0 1 N N N N N N 134.303 132.888 136.983 7.024  -2.730 -1.990 H20 A1AHJ 44 
A1AHJ H21 H21 H  0 1 N N N N N N 134.506 131.182 136.459 7.688  -1.175 -2.544 H21 A1AHJ 45 
A1AHJ H22 H22 H  0 1 N N N N N N 134.862 132.521 135.316 8.693  -2.276 -1.571 H22 A1AHJ 46 
A1AHJ H23 H23 H  0 1 N N N N N N 132.906 130.173 134.789 9.112  -0.441 0.073  H23 A1AHJ 47 
A1AHJ H24 H24 H  0 1 N N N N N N 131.578 131.169 134.104 8.107  0.660  -0.900 H24 A1AHJ 48 
A1AHJ H25 H25 H  0 1 N N N N N N 133.282 131.508 133.648 7.741  0.411  0.824  H25 A1AHJ 49 
A1AHJ H27 H27 H  0 1 N N N N N N 128.248 133.435 144.111 -0.875 0.242  0.050  H27 A1AHJ 50 
# 
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 
A1AHJ C18 C14 SING N N 1  
A1AHJ C17 C14 SING N N 2  
A1AHJ C14 C16 SING N N 3  
A1AHJ C14 C13 SING N N 4  
A1AHJ C13 C12 SING N N 5  
A1AHJ C12 N04 SING N N 6  
A1AHJ N04 C10 SING N N 7  
A1AHJ N04 C09 SING N N 8  
A1AHJ C10 C07 SING N N 9  
A1AHJ C09 C06 SING N N 10 
A1AHJ C07 C06 SING N N 11 
A1AHJ C07 C08 SING N N 12 
A1AHJ C06 C08 SING N N 13 
A1AHJ C08 C11 SING N N 14 
A1AHJ CL2 C23 SING N N 15 
A1AHJ O03 C15 DOUB N N 16 
A1AHJ C20 C23 DOUB Y N 17 
A1AHJ C20 C19 SING Y N 18 
A1AHJ C23 C24 SING Y N 19 
A1AHJ C15 C19 SING N N 20 
A1AHJ C15 N05 SING N N 21 
A1AHJ C11 N05 SING N N 22 
A1AHJ C19 C21 DOUB Y N 23 
A1AHJ C24 C22 DOUB Y N 24 
A1AHJ C21 C22 SING Y N 25 
A1AHJ C22 CL1 SING N N 26 
A1AHJ C10 H1  SING N N 27 
A1AHJ C10 H2  SING N N 28 
A1AHJ C13 H3  SING N N 29 
A1AHJ C13 H4  SING N N 30 
A1AHJ C17 H5  SING N N 31 
A1AHJ C17 H6  SING N N 32 
A1AHJ C17 H7  SING N N 33 
A1AHJ C20 H8  SING N N 34 
A1AHJ C21 H9  SING N N 35 
A1AHJ C24 H10 SING N N 36 
A1AHJ C06 H11 SING N N 37 
A1AHJ C07 H12 SING N N 38 
A1AHJ C08 H13 SING N N 39 
A1AHJ C09 H14 SING N N 40 
A1AHJ C09 H15 SING N N 41 
A1AHJ C11 H16 SING N N 42 
A1AHJ C11 H17 SING N N 43 
A1AHJ C12 H18 SING N N 44 
A1AHJ C12 H19 SING N N 45 
A1AHJ C16 H20 SING N N 46 
A1AHJ C16 H21 SING N N 47 
A1AHJ C16 H22 SING N N 48 
A1AHJ C18 H23 SING N N 49 
A1AHJ C18 H24 SING N N 50 
A1AHJ C18 H25 SING N N 51 
A1AHJ N05 H27 SING N N 52 
# 
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 
A1AHJ SMILES           ACDLabs              12.01 "Clc1cc(cc(Cl)c1)C(=O)NCC1C2CN(CCC(C)(C)C)CC21"                                                                                                      
A1AHJ InChI            InChI                1.06  "InChI=1S/C19H26Cl2N2O/c1-19(2,3)4-5-23-10-16-15(17(16)11-23)9-22-18(24)12-6-13(20)8-14(21)7-12/h6-8,15-17H,4-5,9-11H2,1-3H3,(H,22,24)/t15-,16-,17+" 
A1AHJ InChIKey         InChI                1.06  GSJIGYLGKSBYBC-OSYLJGHBSA-N                                                                                                                          
A1AHJ SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)CCN1C[C@@H]2C(CNC(=O)c3cc(Cl)cc(Cl)c3)[C@@H]2C1"                                                                                            
A1AHJ SMILES           CACTVS               3.385 "CC(C)(C)CCN1C[CH]2C(CNC(=O)c3cc(Cl)cc(Cl)c3)[CH]2C1"                                                                                                
A1AHJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)CCN1C[C@@H]2[C@H](C1)C2CNC(=O)c3cc(cc(c3)Cl)Cl"                                                                                             
A1AHJ SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)CCN1CC2C(C1)C2CNC(=O)c3cc(cc(c3)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 
A1AHJ "SYSTEMATIC NAME" ACDLabs              12.01 "3,5-dichloro-N-{[(1R,5S,6r)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}benzamide"             
A1AHJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3,5-bis(chloranyl)-~{N}-[[(1~{R},5~{S})-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-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 
A1AHJ "Create component" 2024-03-08 RCSB 
A1AHJ "Initial release"  2024-04-24 RCSB 
# 
