data_A1B1I
# 
_chem_comp.id                                    A1B1I 
_chem_comp.name                                  "(3S)-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                     A1B1I 
_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 
A1B1I C01 C1  C 0 1 N N N N N N 113.406 120.184 115.102 6.485  -1.961 0.476  C01 A1B1I 1  
A1B1I C03 C2  C 0 1 Y N N N N N 115.673 119.662 115.420 4.911  -0.222 0.083  C03 A1B1I 2  
A1B1I C04 C3  C 0 1 Y N N N N N 115.928 118.305 115.309 5.951  0.522  -0.450 C04 A1B1I 3  
A1B1I C05 C4  C 0 1 Y N N N N N 116.886 117.712 116.104 5.712  1.795  -0.935 C05 A1B1I 4  
A1B1I C06 C5  C 0 1 Y N N N N N 117.592 118.480 117.007 4.437  2.328  -0.891 C06 A1B1I 5  
A1B1I C07 C6  C 0 1 Y N N N N N 117.342 119.837 117.117 3.395  1.592  -0.360 C07 A1B1I 6  
A1B1I C08 C7  C 0 1 Y N N N N N 116.384 120.434 116.320 3.626  0.315  0.128  C08 A1B1I 7  
A1B1I C10 C8  C 0 1 N N N N N N 117.057 122.878 116.059 1.303  -0.181 0.285  C10 A1B1I 8  
A1B1I C12 C9  C 0 1 N N N N N N 116.700 124.354 116.168 0.158  -0.899 0.953  C12 A1B1I 9  
A1B1I C13 C10 C 0 1 N N S N N N 116.014 124.866 114.906 -1.164 -0.432 0.340  C13 A1B1I 10 
A1B1I C14 C11 C 0 1 N N N N N N 116.598 126.197 114.449 -1.222 -0.856 -1.129 C14 A1B1I 11 
A1B1I C15 C12 C 0 1 N N N N N N 116.045 123.833 113.790 -2.330 -1.065 1.101  C15 A1B1I 12 
A1B1I C16 C13 C 0 1 Y N N N N N 115.708 124.373 112.400 -3.631 -0.512 0.578  C16 A1B1I 13 
A1B1I C17 C14 C 0 1 Y N N N N N 114.645 125.227 112.197 -4.277 -1.138 -0.471 C17 A1B1I 14 
A1B1I C18 C15 C 0 1 Y N N N N N 114.361 125.703 110.927 -5.469 -0.630 -0.951 C18 A1B1I 15 
A1B1I C19 C16 C 0 1 N N N N N N 113.182 126.645 110.737 -6.173 -1.313 -2.096 C19 A1B1I 16 
A1B1I C20 C17 C 0 1 Y N N N N N 115.127 125.322 109.845 -6.016 0.504  -0.382 C20 A1B1I 17 
A1B1I C21 C18 C 0 1 Y N N N N N 116.186 124.466 110.052 -5.371 1.131  0.668  C21 A1B1I 18 
A1B1I C22 C19 C 0 1 N N N N N N 117.070 124.026 108.898 -5.967 2.367  1.289  C22 A1B1I 19 
A1B1I C23 C20 C 0 1 Y N N N N N 116.474 123.996 111.318 -4.181 0.620  1.151  C23 A1B1I 20 
A1B1I N09 N1  N 0 1 N N N N N N 116.092 121.855 116.418 2.571  -0.434 0.665  N09 A1B1I 21 
A1B1I O02 O1  O 0 1 N N N N N N 114.706 120.263 114.611 5.143  -1.476 0.555  O02 A1B1I 22 
A1B1I O11 O2  O 0 1 N N N N N N 118.126 122.572 115.680 1.083  0.624  -0.595 O11 A1B1I 23 
A1B1I H1  H1  H 0 1 N N N N N N 112.718 120.681 114.402 6.805  -1.977 -0.566 H1  A1B1I 24 
A1B1I H2  H2  H 0 1 N N N N N N 113.119 119.128 115.210 7.142  -1.306 1.048  H2  A1B1I 25 
A1B1I H3  H3  H 0 1 N N N N N N 113.354 120.680 116.082 6.532  -2.970 0.886  H3  A1B1I 26 
A1B1I H4  H4  H 0 1 N N N N N N 115.375 117.710 114.598 6.948  0.109  -0.487 H4  A1B1I 27 
A1B1I H5  H5  H 0 1 N N N N N N 117.082 116.653 116.020 6.524  2.375  -1.350 H5  A1B1I 28 
A1B1I H6  H6  H 0 1 N N N N N N 118.344 118.020 117.631 4.256  3.323  -1.270 H6  A1B1I 29 
A1B1I H7  H7  H 0 1 N N N N N N 117.897 120.431 117.828 2.400  2.011  -0.326 H7  A1B1I 30 
A1B1I H8  H8  H 0 1 N N N N N N 117.622 124.932 116.332 0.268  -1.973 0.806  H8  A1B1I 31 
A1B1I H9  H9  H 0 1 N N N N N N 116.023 124.494 117.023 0.163  -0.676 2.020  H9  A1B1I 32 
A1B1I H10 H10 H 0 1 N N N N N N 114.958 125.043 115.158 -1.232 0.654  0.408  H10 A1B1I 33 
A1B1I H11 H11 H 0 1 N N N N N N 116.560 126.919 115.278 -1.154 -1.941 -1.197 H11 A1B1I 34 
A1B1I H12 H12 H 0 1 N N N N N N 117.643 126.051 114.138 -2.164 -0.523 -1.565 H12 A1B1I 35 
A1B1I H13 H13 H 0 1 N N N N N N 116.013 126.582 113.601 -0.391 -0.404 -1.671 H13 A1B1I 36 
A1B1I H14 H14 H 0 1 N N N N N N 115.319 123.044 114.035 -2.312 -2.146 0.959  H14 A1B1I 37 
A1B1I H15 H15 H 0 1 N N N N N N 117.056 123.401 113.752 -2.239 -0.837 2.163  H15 A1B1I 38 
A1B1I H16 H16 H 0 1 N N N N N N 114.030 125.527 113.033 -3.849 -2.025 -0.916 H16 A1B1I 39 
A1B1I H17 H17 H 0 1 N N N N N N 112.274 126.060 110.530 -6.861 -2.063 -1.704 H17 A1B1I 40 
A1B1I H18 H18 H 0 1 N N N N N N 113.036 127.238 111.652 -6.730 -0.575 -2.672 H18 A1B1I 41 
A1B1I H19 H19 H 0 1 N N N N N N 113.384 127.319 109.891 -5.437 -1.796 -2.739 H19 A1B1I 42 
A1B1I H20 H20 H 0 1 N N N N N N 114.901 125.688 108.854 -6.946 0.903  -0.759 H20 A1B1I 43 
A1B1I H21 H21 H 0 1 N N N N N N 117.904 124.734 108.784 -6.629 2.080  2.107  H21 A1B1I 44 
A1B1I H22 H22 H 0 1 N N N N N N 117.467 123.021 109.103 -5.169 3.002  1.674  H22 A1B1I 45 
A1B1I H23 H23 H 0 1 N N N N N N 116.479 124.004 107.971 -6.536 2.914  0.537  H23 A1B1I 46 
A1B1I H24 H24 H 0 1 N N N N N N 117.309 123.326 111.462 -3.676 1.109  1.971  H24 A1B1I 47 
A1B1I H25 H25 H 0 1 N N N N N N 115.191 122.139 116.746 2.753  -1.135 1.311  H25 A1B1I 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 
A1B1I C22 C21 SING N N 1  
A1B1I C20 C21 DOUB Y N 2  
A1B1I C20 C18 SING Y N 3  
A1B1I C21 C23 SING Y N 4  
A1B1I C19 C18 SING N N 5  
A1B1I C18 C17 DOUB Y N 6  
A1B1I C23 C16 DOUB Y N 7  
A1B1I C17 C16 SING Y N 8  
A1B1I C16 C15 SING N N 9  
A1B1I C15 C13 SING N N 10 
A1B1I C14 C13 SING N N 11 
A1B1I O02 C01 SING N N 12 
A1B1I O02 C03 SING N N 13 
A1B1I C13 C12 SING N N 14 
A1B1I C04 C03 DOUB Y N 15 
A1B1I C04 C05 SING Y N 16 
A1B1I C03 C08 SING Y N 17 
A1B1I O11 C10 DOUB N N 18 
A1B1I C10 C12 SING N N 19 
A1B1I C10 N09 SING N N 20 
A1B1I C05 C06 DOUB Y N 21 
A1B1I C08 N09 SING N N 22 
A1B1I C08 C07 DOUB Y N 23 
A1B1I C06 C07 SING Y N 24 
A1B1I C01 H1  SING N N 25 
A1B1I C01 H2  SING N N 26 
A1B1I C01 H3  SING N N 27 
A1B1I C04 H4  SING N N 28 
A1B1I C05 H5  SING N N 29 
A1B1I C06 H6  SING N N 30 
A1B1I C07 H7  SING N N 31 
A1B1I C12 H8  SING N N 32 
A1B1I C12 H9  SING N N 33 
A1B1I C13 H10 SING N N 34 
A1B1I C14 H11 SING N N 35 
A1B1I C14 H12 SING N N 36 
A1B1I C14 H13 SING N N 37 
A1B1I C15 H14 SING N N 38 
A1B1I C15 H15 SING N N 39 
A1B1I C17 H16 SING N N 40 
A1B1I C19 H17 SING N N 41 
A1B1I C19 H18 SING N N 42 
A1B1I C19 H19 SING N N 43 
A1B1I C20 H20 SING N N 44 
A1B1I C22 H21 SING N N 45 
A1B1I C22 H22 SING N N 46 
A1B1I C22 H23 SING N N 47 
A1B1I C23 H24 SING N N 48 
A1B1I N09 H25 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 
A1B1I SMILES           ACDLabs              14.52   "COc1ccccc1NC(=O)CC(C)Cc1cc(C)cc(C)c1"                                                                                               
A1B1I 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-/m0/s1" 
A1B1I InChIKey         InChI                1.06    XJYBAKSVSQKCNC-INIZCTEOSA-N                                                                                                          
A1B1I SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1NC(=O)C[C@@H](C)Cc2cc(C)cc(C)c2"                                                                                          
A1B1I SMILES           CACTVS               3.385   "COc1ccccc1NC(=O)C[CH](C)Cc2cc(C)cc(C)c2"                                                                                            
A1B1I SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(cc(c1)C[C@H](C)CC(=O)Nc2ccccc2OC)C"                                                                                           
A1B1I 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 
A1B1I "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-4-(3,5-dimethylphenyl)-N-(2-methoxyphenyl)-3-methylbutanamide"        
A1B1I "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-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 
A1B1I "Create component" 2025-03-19 RCSB 
A1B1I "Initial release"  2025-09-10 RCSB 
# 
