data_A1B1J
# 
_chem_comp.id                                    A1B1J 
_chem_comp.name                                  "(3R)-4-(3,5-dimethylphenyl)-N-(2-methoxyphenyl)-3-methylbutanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H25 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-19 
_chem_comp.pdbx_modified_date                    2025-09-05 
_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                        311.418 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B1J 
_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        9NTC 
_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 
A1B1J C10  C1  C 0 1 N N N N N N 116.510 126.239 114.806 -1.153 0.778  -1.064 C10  A1B1J 1  
A1B1J C15  C2  C 0 1 Y N N N N N 116.478 120.286 116.337 3.639  -0.390 0.194  C15  A1B1J 2  
A1B1J C17  C3  C 0 1 Y N N N N N 117.668 118.353 117.086 4.540  -2.289 -0.960 C17  A1B1J 3  
A1B1J C20  C4  C 0 1 Y N N N N N 115.820 119.519 115.397 4.862  0.265  0.067  C20  A1B1J 4  
A1B1J C22  C5  C 0 1 N N N N N N 113.599 120.216 115.040 6.303  2.126  0.405  C22  A1B1J 5  
A1B1J C01  C6  C 0 1 N N N N N N 116.840 123.769 109.141 -6.056 1.390  -2.180 C01  A1B1J 6  
A1B1J C02  C7  C 0 1 Y N N N N N 115.996 124.385 110.248 -5.408 0.686  -1.015 C02  A1B1J 7  
A1B1J C03  C8  C 0 1 Y N N N N N 115.065 125.365 109.959 -6.007 -0.430 -0.462 C03  A1B1J 8  
A1B1J C04  C9  C 0 1 Y N N N N N 114.319 125.908 110.989 -5.414 -1.075 0.607  C04  A1B1J 9  
A1B1J C05  C10 C 0 1 Y N N N N N 114.500 125.474 112.287 -4.220 -0.604 1.122  C05  A1B1J 10 
A1B1J C06  C11 C 0 1 Y N N N N N 115.430 124.502 112.571 -3.621 0.512  0.569  C06  A1B1J 11 
A1B1J C07  C12 C 0 1 Y N N N N N 116.178 123.950 111.550 -4.212 1.154  -0.504 C07  A1B1J 12 
A1B1J C08  C13 C 0 1 N N N N N N 115.597 124.042 114.019 -2.320 1.026  1.130  C08  A1B1J 13 
A1B1J C09  C14 C 0 1 N N R N N N 116.735 124.733 114.766 -1.152 0.355  0.406  C09  A1B1J 14 
A1B1J C11  C15 C 0 1 N N N N N N 116.859 124.163 116.172 0.165  0.781  1.058  C11  A1B1J 15 
A1B1J C12  C16 C 0 1 N N N N N N 117.197 122.683 116.098 1.306  0.027  0.426  C12  A1B1J 16 
A1B1J C16  C17 C 0 1 Y N N N N N 117.400 119.704 117.184 3.484  -1.669 -0.319 C16  A1B1J 17 
A1B1J C18  C18 C 0 1 Y N N N N N 117.013 117.585 116.147 5.752  -1.637 -1.091 C18  A1B1J 18 
A1B1J C19  C19 C 0 1 Y N N N N N 116.094 118.167 115.300 5.916  -0.363 -0.577 C19  A1B1J 19 
A1B1J C23  C20 C 0 1 N N N N N N 113.278 126.993 110.736 -6.067 -2.291 1.211  C23  A1B1J 20 
A1B1J N14  N1  N 0 1 N N N N N N 116.182 121.701 116.423 2.569  0.241  0.844  N14  A1B1J 21 
A1B1J O13  O1  O 0 1 N N N N N N 118.266 122.334 115.747 1.088  -0.773 -0.460 O13  A1B1J 22 
A1B1J O21  O2  O 0 1 N N N N N N 114.894 120.114 114.535 5.021  1.517  0.572  O21  A1B1J 23 
A1B1J H102 H1  H 0 0 N N N N N N 117.338 126.720 115.347 -2.091 0.474  -1.529 H102 A1B1J 24 
A1B1J H103 H2  H 0 0 N N N N N N 116.467 126.631 113.779 -1.048 1.861  -1.131 H103 A1B1J 25 
A1B1J H101 H3  H 0 0 N N N N N N 115.562 126.454 115.321 -0.320 0.300  -1.581 H101 A1B1J 26 
A1B1J H171 H4  H 0 0 N N N N N N 118.392 117.897 117.746 4.419  -3.285 -1.359 H171 A1B1J 27 
A1B1J H221 H5  H 0 0 N N N N N N 112.950 120.694 114.292 6.294  3.120  0.853  H221 A1B1J 28 
A1B1J H222 H6  H 0 0 N N N N N N 113.215 119.211 115.270 7.063  1.515  0.892  H222 A1B1J 29 
A1B1J H223 H7  H 0 0 N N N N N N 113.610 120.823 115.957 6.530  2.208  -0.658 H223 A1B1J 30 
A1B1J H013 H8  H 0 0 N N N N N N 117.766 124.351 109.018 -5.696 0.954  -3.113 H013 A1B1J 31 
A1B1J H011 H9  H 0 0 N N N N N N 117.091 122.731 109.406 -7.138 1.274  -2.119 H011 A1B1J 32 
A1B1J H012 H10 H 0 0 N N N N N N 116.273 123.780 108.199 -5.801 2.449  -2.152 H012 A1B1J 33 
A1B1J H031 H11 H 0 0 N N N N N N 114.922 125.702 108.943 -6.940 -0.798 -0.864 H031 A1B1J 34 
A1B1J H051 H12 H 0 0 N N N N N N 113.908 125.900 113.083 -3.757 -1.107 1.957  H051 A1B1J 35 
A1B1J H071 H13 H 0 0 N N N N N N 116.904 123.180 111.767 -3.742 2.023  -0.939 H071 A1B1J 36 
A1B1J H081 H14 H 0 0 N N N N N N 114.659 124.244 114.556 -2.264 2.105  0.989  H081 A1B1J 37 
A1B1J H082 H15 H 0 0 N N N N N N 115.792 122.959 114.017 -2.268 0.796  2.195  H082 A1B1J 38 
A1B1J H091 H16 H 0 0 N N N N N N 117.673 124.536 114.227 -1.257 -0.728 0.472  H091 A1B1J 39 
A1B1J H112 H17 H 0 0 N N N N N N 117.657 124.693 116.712 0.312  1.851  0.914  H112 A1B1J 40 
A1B1J H111 H18 H 0 0 N N N N N N 115.906 124.294 116.705 0.130  0.559  2.125  H111 A1B1J 41 
A1B1J H161 H19 H 0 0 N N N N N N 117.911 120.305 117.922 2.538  -2.181 -0.218 H161 A1B1J 42 
A1B1J H181 H20 H 0 0 N N N N N N 117.220 116.527 116.075 6.575  -2.125 -1.593 H181 A1B1J 43 
A1B1J H191 H21 H 0 0 N N N N N N 115.587 117.566 114.559 6.865  0.141  -0.677 H191 A1B1J 44 
A1B1J H231 H22 H 0 0 N N N N N N 112.303 126.526 110.533 -5.707 -3.186 0.705  H231 A1B1J 45 
A1B1J H233 H23 H 0 0 N N N N N N 113.198 127.638 111.623 -5.820 -2.348 2.271  H233 A1B1J 46 
A1B1J H232 H24 H 0 0 N N N N N N 113.582 127.598 109.869 -7.149 -2.218 1.094  H232 A1B1J 47 
A1B1J H141 H25 H 0 0 N N N N N N 115.272 122.002 116.708 2.738  0.831  1.595  H141 A1B1J 48 
# 
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 
A1B1J C01 C02  SING N N 1  
A1B1J C03 C02  DOUB Y N 2  
A1B1J C03 C04  SING Y N 3  
A1B1J C02 C07  SING Y N 4  
A1B1J C23 C04  SING N N 5  
A1B1J C04 C05  DOUB Y N 6  
A1B1J C07 C06  DOUB Y N 7  
A1B1J C05 C06  SING Y N 8  
A1B1J C06 C08  SING N N 9  
A1B1J C08 C09  SING N N 10 
A1B1J O21 C22  SING N N 11 
A1B1J O21 C20  SING N N 12 
A1B1J C09 C10  SING N N 13 
A1B1J C09 C11  SING N N 14 
A1B1J C19 C20  DOUB Y N 15 
A1B1J C19 C18  SING Y N 16 
A1B1J C20 C15  SING Y N 17 
A1B1J O13 C12  DOUB N N 18 
A1B1J C12 C11  SING N N 19 
A1B1J C12 N14  SING N N 20 
A1B1J C18 C17  DOUB Y N 21 
A1B1J C15 N14  SING N N 22 
A1B1J C15 C16  DOUB Y N 23 
A1B1J C17 C16  SING Y N 24 
A1B1J C10 H102 SING N N 25 
A1B1J C10 H103 SING N N 26 
A1B1J C10 H101 SING N N 27 
A1B1J C17 H171 SING N N 28 
A1B1J C22 H221 SING N N 29 
A1B1J C22 H222 SING N N 30 
A1B1J C22 H223 SING N N 31 
A1B1J C01 H013 SING N N 32 
A1B1J C01 H011 SING N N 33 
A1B1J C01 H012 SING N N 34 
A1B1J C03 H031 SING N N 35 
A1B1J C05 H051 SING N N 36 
A1B1J C07 H071 SING N N 37 
A1B1J C08 H081 SING N N 38 
A1B1J C08 H082 SING N N 39 
A1B1J C09 H091 SING N N 40 
A1B1J C11 H112 SING N N 41 
A1B1J C11 H111 SING N N 42 
A1B1J C16 H161 SING N N 43 
A1B1J C18 H181 SING N N 44 
A1B1J C19 H191 SING N N 45 
A1B1J C23 H231 SING N N 46 
A1B1J C23 H233 SING N N 47 
A1B1J C23 H232 SING N N 48 
A1B1J N14 H141 SING N N 49 
# 
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 
A1B1J SMILES           ACDLabs              14.52   "COc1ccccc1NC(=O)CC(C)Cc1cc(C)cc(C)c1"                                                                                               
A1B1J InChI            InChI                1.06    "InChI=1S/C20H25NO2/c1-14-9-15(2)11-17(10-14)12-16(3)13-20(22)21-18-7-5-6-8-19(18)23-4/h5-11,16H,12-13H2,1-4H3,(H,21,22)/t16-/m1/s1" 
A1B1J InChIKey         InChI                1.06    XJYBAKSVSQKCNC-MRXNPFEDSA-N                                                                                                          
A1B1J SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1NC(=O)C[C@H](C)Cc2cc(C)cc(C)c2"                                                                                           
A1B1J SMILES           CACTVS               3.385   "COc1ccccc1NC(=O)C[CH](C)Cc2cc(C)cc(C)c2"                                                                                            
A1B1J SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(cc(c1)C[C@@H](C)CC(=O)Nc2ccccc2OC)C"                                                                                          
A1B1J SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(cc(c1)CC(C)CC(=O)Nc2ccccc2OC)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 
A1B1J "SYSTEMATIC NAME" ACDLabs              14.52   "(3R)-4-(3,5-dimethylphenyl)-N-(2-methoxyphenyl)-3-methylbutanamide"        
A1B1J "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R})-4-(3,5-dimethylphenyl)-~{N}-(2-methoxyphenyl)-3-methyl-butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B1J "Create component" 2025-03-19 RCSB 
A1B1J "Initial release"  2025-09-10 RCSB 
# 
