data_A1BGJ
# 
_chem_comp.id                                    A1BGJ 
_chem_comp.name                                  "3-chloro-5-[(E)-({3-[(dimethylamino)methyl]-4-hydroxyphenyl}methylidene)amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H26 Cl N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-11 
_chem_comp.pdbx_modified_date                    2025-05-23 
_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                        403.902 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BGJ 
_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        7HOY 
_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 
A1BGJ N1  N1  N  0 1 N N N N N N -7.990  2.038 -7.697  -7.541 0.547  0.386  N1  A1BGJ 1  
A1BGJ N3  N2  N  0 1 N N N N N N -5.381  4.659 -19.443 5.237  -0.121 0.131  N3  A1BGJ 2  
A1BGJ C4  C1  C  0 1 Y N N N N N -8.794  3.598 -9.424  -5.459 -0.701 0.498  C4  A1BGJ 3  
A1BGJ C5  C2  C  0 1 Y N N N N N -8.961  3.522 -10.803 -4.233 -0.092 0.643  C5  A1BGJ 4  
A1BGJ C6  C3  C  0 1 Y N N N N N -8.671  4.598 -11.629 -3.131 -0.563 -0.079 C6  A1BGJ 5  
A1BGJ C7  C4  C  0 1 N N N N N N -8.874  4.502 -13.116 -1.819 0.085  0.072  C7  A1BGJ 6  
A1BGJ C8  C5  C  0 1 Y N N N N N -7.725  4.049 -15.252 0.428  0.247  -0.461 C8  A1BGJ 7  
A1BGJ C10 C6  C  0 1 Y N N N N N -8.883  3.622 -17.293 1.758  2.250  -0.326 C10 A1BGJ 8  
A1BGJ C13 C7  C  0 1 N N N N N N -5.406  4.900 -18.131 4.038  -0.723 -0.002 C13 A1BGJ 9  
A1BGJ C15 C8  C  0 1 N N N N N N -2.976  4.783 -19.998 6.622  -1.833 -0.932 C15 A1BGJ 10 
A1BGJ C17 C9  C  0 1 N N N N N N -4.528  6.712 -20.528 7.663  -0.006 0.418  C17 A1BGJ 11 
A1BGJ C20 C10 C  0 1 Y N N N N N -8.021  5.869 -9.689  -4.512 -2.251 -1.086 C20 A1BGJ 12 
A1BGJ C21 C11 C  0 1 Y N N N N N -8.314  4.789 -8.876  -5.603 -1.783 -0.363 C21 A1BGJ 13 
A1BGJ C1  C12 C  0 1 N N N N N N -8.420  1.124 -6.641  -8.816 0.848  1.049  C1  A1BGJ 14 
A1BGJ C2  C13 C  0 1 N N N N N N -6.920  1.445 -8.504  -6.897 1.775  -0.099 C2  A1BGJ 15 
A1BGJ C3  C14 C  0 1 N N N N N N -9.121  2.425 -8.540  -6.646 -0.199 1.280  C3  A1BGJ 16 
A1BGJ N2  N3  N  0 1 N N N N N N -7.720  4.056 -13.871 -0.793 -0.356 -0.601 N2  A1BGJ 17 
A1BGJ C9  C15 C  0 1 Y N N N N N -8.870  3.630 -15.913 0.526  1.641  -0.468 C9  A1BGJ 18 
A1BGJ CL1 CL1 CL 0 0 N N N N N N -10.373 3.073 -18.067 1.872  3.982  -0.336 CL1 A1BGJ 19 
A1BGJ C11 C16 C  0 1 Y N N N N N -7.788  4.027 -18.031 2.900  1.486  -0.176 C11 A1BGJ 20 
A1BGJ C12 C17 C  0 1 Y N N N N N -6.633  4.455 -17.375 2.815  0.093  -0.162 C12 A1BGJ 21 
A1BGJ O1  O1  O  0 1 N N N N N N -4.470  5.446 -17.544 3.963  -1.936 0.010  O1  A1BGJ 22 
A1BGJ C14 C18 C  0 1 N N N N N N -4.390  5.185 -20.428 6.449  -0.928 0.289  C14 A1BGJ 23 
A1BGJ C16 C19 C  0 1 N N N N N N -4.707  4.572 -21.793 6.326  -1.790 1.548  C16 A1BGJ 24 
A1BGJ O2  O2  O  0 1 N N N N N N -3.574  7.435 -19.763 8.845  -0.794 0.573  O2  A1BGJ 25 
A1BGJ C18 C20 C  0 1 Y N N N N N -6.606  4.463 -15.980 1.576  -0.529 -0.304 C18 A1BGJ 26 
A1BGJ C19 C21 C  0 1 Y N N N N N -8.203  5.768 -11.055 -3.280 -1.651 -0.945 C19 A1BGJ 27 
A1BGJ O3  O3  O  0 1 N N N N N N -8.137  4.892 -7.527  -6.812 -2.385 -0.498 O3  A1BGJ 28 
A1BGJ H2  H2  H  0 1 N N N N N N -6.100  4.065 -19.804 5.297  0.847  0.121  H2  A1BGJ 29 
A1BGJ H3  H3  H  0 1 N N N N N N -9.325  2.604 -11.241 -4.122 0.749  1.312  H3  A1BGJ 30 
A1BGJ H4  H4  H  0 1 N N N N N N -9.814  4.748 -13.588 -1.705 0.925  0.741  H4  A1BGJ 31 
A1BGJ H5  H5  H  0 1 N N N N N N -2.751  5.225 -19.016 7.524  -2.434 -0.814 H5  A1BGJ 32 
A1BGJ H6  H6  H  0 1 N N N N N N -2.911  3.687 -19.930 5.758  -2.490 -1.024 H6  A1BGJ 33 
A1BGJ H7  H7  H  0 1 N N N N N N -2.250  5.148 -20.739 6.710  -1.219 -1.829 H7  A1BGJ 34 
A1BGJ H8  H8  H  0 1 N N N N N N -4.414  7.000 -21.583 7.750  0.607  -0.478 H8  A1BGJ 35 
A1BGJ H9  H9  H  0 1 N N N N N N -5.533  6.991 -20.179 7.539  0.638  1.289  H9  A1BGJ 36 
A1BGJ H10 H10 H  0 1 N N N N N N -7.651  6.788 -9.258  -4.629 -3.091 -1.754 H10 A1BGJ 37 
A1BGJ H11 H11 H  0 1 N N N N N N -7.555  0.847 -6.021  -9.460 1.401  0.365  H11 A1BGJ 38 
A1BGJ H12 H12 H  0 1 N N N N N N -9.177  1.618 -6.014  -9.305 -0.083 1.336  H12 A1BGJ 39 
A1BGJ H13 H13 H  0 1 N N N N N N -8.852  0.219 -7.093  -8.630 1.449  1.939  H13 A1BGJ 40 
A1BGJ H14 H14 H  0 1 N N N N N N -6.081  1.162 -7.851  -6.705 2.441  0.742  H14 A1BGJ 41 
A1BGJ H15 H15 H  0 1 N N N N N N -7.302  0.551 -9.019  -5.955 1.523  -0.586 H15 A1BGJ 42 
A1BGJ H16 H16 H  0 1 N N N N N N -6.574  2.177 -9.249  -7.553 2.272  -0.813 H16 A1BGJ 43 
A1BGJ H17 H17 H  0 1 N N N N N N -9.969  2.694 -7.893  -6.302 0.456  2.080  H17 A1BGJ 44 
A1BGJ H18 H18 H  0 1 N N N N N N -9.400  1.570 -9.174  -7.183 -1.046 1.709  H18 A1BGJ 45 
A1BGJ H19 H19 H  0 1 N N N N N N -9.739  3.314 -15.355 -0.363 2.243  -0.585 H19 A1BGJ 46 
A1BGJ H20 H20 H  0 1 N N N N N N -7.825  4.013 -19.110 3.860  1.969  -0.066 H20 A1BGJ 47 
A1BGJ H21 H21 H  0 1 N N N N N N -4.612  3.478 -21.735 6.203  -1.145 2.419  H21 A1BGJ 48 
A1BGJ H22 H22 H  0 1 N N N N N N -5.735  4.836 -22.083 5.462  -2.447 1.456  H22 A1BGJ 49 
A1BGJ H23 H23 H  0 1 N N N N N N -4.003  4.962 -22.542 7.228  -2.391 1.666  H23 A1BGJ 50 
A1BGJ H24 H24 H  0 1 N N N N N N -3.720  8.367 -19.873 9.656  -0.274 0.661  H24 A1BGJ 51 
A1BGJ H25 H25 H  0 1 N N N N N N -5.717  4.790 -15.461 1.505  -1.606 -0.293 H25 A1BGJ 52 
A1BGJ H26 H26 H  0 1 N N N N N N -7.977  6.615 -11.685 -2.433 -2.018 -1.504 H26 A1BGJ 53 
A1BGJ H27 H27 H  0 1 N N N N N N -8.380  4.073 -7.112  -7.364 -2.007 -1.196 H27 A1BGJ 54 
# 
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 
A1BGJ C16 C14 SING N N 1  
A1BGJ C17 C14 SING N N 2  
A1BGJ C17 O2  SING N N 3  
A1BGJ C14 C15 SING N N 4  
A1BGJ C14 N3  SING N N 5  
A1BGJ N3  C13 SING N N 6  
A1BGJ C13 O1  DOUB N N 7  
A1BGJ C13 C12 SING N N 8  
A1BGJ CL1 C10 SING N N 9  
A1BGJ C11 C12 DOUB Y N 10 
A1BGJ C11 C10 SING Y N 11 
A1BGJ C12 C18 SING Y N 12 
A1BGJ C10 C9  DOUB Y N 13 
A1BGJ C18 C8  DOUB Y N 14 
A1BGJ C9  C8  SING Y N 15 
A1BGJ C8  N2  SING N N 16 
A1BGJ N2  C7  DOUB N N 17 
A1BGJ C7  C6  SING N N 18 
A1BGJ C6  C19 DOUB Y N 19 
A1BGJ C6  C5  SING Y N 20 
A1BGJ C19 C20 SING Y N 21 
A1BGJ C5  C4  DOUB Y N 22 
A1BGJ C20 C21 DOUB Y N 23 
A1BGJ C4  C21 SING Y N 24 
A1BGJ C4  C3  SING N N 25 
A1BGJ C21 O3  SING N N 26 
A1BGJ C3  N1  SING N N 27 
A1BGJ C2  N1  SING N N 28 
A1BGJ N1  C1  SING N N 29 
A1BGJ N3  H2  SING N N 30 
A1BGJ C5  H3  SING N N 31 
A1BGJ C7  H4  SING N N 32 
A1BGJ C15 H5  SING N N 33 
A1BGJ C15 H6  SING N N 34 
A1BGJ C15 H7  SING N N 35 
A1BGJ C17 H8  SING N N 36 
A1BGJ C17 H9  SING N N 37 
A1BGJ C20 H10 SING N N 38 
A1BGJ C1  H11 SING N N 39 
A1BGJ C1  H12 SING N N 40 
A1BGJ C1  H13 SING N N 41 
A1BGJ C2  H14 SING N N 42 
A1BGJ C2  H15 SING N N 43 
A1BGJ C2  H16 SING N N 44 
A1BGJ C3  H17 SING N N 45 
A1BGJ C3  H18 SING N N 46 
A1BGJ C9  H19 SING N N 47 
A1BGJ C11 H20 SING N N 48 
A1BGJ C16 H21 SING N N 49 
A1BGJ C16 H22 SING N N 50 
A1BGJ C16 H23 SING N N 51 
A1BGJ O2  H24 SING N N 52 
A1BGJ C18 H25 SING N N 53 
A1BGJ C19 H26 SING N N 54 
A1BGJ O3  H27 SING N N 55 
# 
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 
A1BGJ SMILES           ACDLabs              14.52   "Clc1cc(cc(/N=C/c2ccc(O)c(CN(C)C)c2)c1)C(=O)NC(C)(C)CO"                                                                                                
A1BGJ InChI            InChI                1.06    "InChI=1S/C21H26ClN3O3/c1-21(2,13-26)24-20(28)15-8-17(22)10-18(9-15)23-11-14-5-6-19(27)16(7-14)12-25(3)4/h5-11,26-27H,12-13H2,1-4H3,(H,24,28)/b23-11+" 
A1BGJ InChIKey         InChI                1.06    SVLDALLXLLTUSY-FOKLQQMPSA-N                                                                                                                            
A1BGJ SMILES_CANONICAL CACTVS               3.385   "CN(C)Cc1cc(ccc1O)C=Nc2cc(Cl)cc(c2)C(=O)NC(C)(C)CO"                                                                                                    
A1BGJ SMILES           CACTVS               3.385   "CN(C)Cc1cc(ccc1O)C=Nc2cc(Cl)cc(c2)C(=O)NC(C)(C)CO"                                                                                                    
A1BGJ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)(CO)NC(=O)c1cc(cc(c1)Cl)/N=C/c2ccc(c(c2)CN(C)C)O"                                                                                                
A1BGJ SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)(CO)NC(=O)c1cc(cc(c1)Cl)N=Cc2ccc(c(c2)CN(C)C)O"                                                                                                  
# 
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 
A1BGJ "SYSTEMATIC NAME" ACDLabs              14.52   "3-chloro-5-[(E)-({3-[(dimethylamino)methyl]-4-hydroxyphenyl}methylidene)amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide"            
A1BGJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-chloranyl-5-[(~{E})-[3-[(dimethylamino)methyl]-4-oxidanyl-phenyl]methylideneamino]-~{N}-(2-methyl-1-oxidanyl-propan-2-yl)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 
A1BGJ "Create component" 2024-11-11 RCSB 
A1BGJ "Initial release"  2025-05-28 RCSB 
# 
