data_A1BHC
# 
_chem_comp.id                                    A1BHC 
_chem_comp.name                                  "3-chloro-5-[({3-[(dimethylamino)methyl]-4-hydroxyphenyl}methyl)amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H28 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                    2025-02-21 
_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                        405.918 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BHC 
_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        7HP2 
_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 
A1BHC N1  N1  N  0 1 N N N N N N 13.021 22.790 -7.520  -7.213 0.367  1.393  N1  A1BHC 1  
A1BHC N3  N2  N  0 1 N N N N N N 16.184 25.562 -19.258 5.141  0.366  0.185  N3  A1BHC 2  
A1BHC C4  C1  C  0 1 Y N N N N N 12.532 24.254 -9.423  -5.221 0.778  0.064  C4  A1BHC 3  
A1BHC C5  C2  C  0 1 Y N N N N N 12.385 24.266 -10.802 -4.037 0.093  0.255  C5  A1BHC 4  
A1BHC C6  C3  C  0 1 Y N N N N N 12.731 25.375 -11.556 -3.296 -0.326 -0.834 C6  A1BHC 5  
A1BHC C7  C4  C  0 1 N N N N N N 12.553 25.355 -13.053 -2.004 -1.073 -0.622 C7  A1BHC 6  
A1BHC C8  C5  C  0 1 Y N N N N N 13.714 24.816 -15.170 0.410  -0.580 -0.349 C8  A1BHC 7  
A1BHC C10 C6  C  0 1 Y N N N N N 12.624 24.407 -17.269 1.945  -2.403 -0.036 C10 A1BHC 8  
A1BHC C13 C7  C  0 1 N N N N N N 16.162 25.620 -17.931 3.885  0.816  -0.007 C13 A1BHC 9  
A1BHC C15 C8  C  0 1 N N N N N N 16.933 25.613 -21.568 6.025  2.276  1.431  C15 A1BHC 10 
A1BHC C17 C9  C  0 1 N N N N N N 17.662 27.392 -19.971 7.562  0.548  0.484  C17 A1BHC 11 
A1BHC C20 C10 C  0 1 Y N N N N N 13.397 26.502 -9.530  -4.917 0.630  -2.314 C20 A1BHC 12 
A1BHC C21 C11 C  0 1 Y N N N N N 13.043 25.391 -8.794  -5.666 1.046  -1.223 C21 A1BHC 13 
A1BHC C1  C12 C  0 1 N N N N N N 12.513 21.689 -6.708  -6.846 -0.939 1.956  C1  A1BHC 14 
A1BHC C2  C13 C  0 1 N N N N N N 14.366 22.499 -8.020  -8.246 1.020  2.208  C2  A1BHC 15 
A1BHC C3  C14 C  0 1 N N N N N N 12.121 23.046 -8.628  -6.032 1.229  1.251  C3  A1BHC 16 
A1BHC N2  N3  N  0 1 N N N N N N 13.675 24.817 -13.782 -0.895 -0.119 -0.544 N2  A1BHC 17 
A1BHC C9  C15 C  0 1 Y N N N N N 12.586 24.421 -15.884 0.655  -1.942 -0.229 C9  A1BHC 18 
A1BHC CL1 CL1 CL 0 0 N N N N N N 11.187 23.892 -18.134 2.243  -4.107 0.112  CL1 A1BHC 19 
A1BHC C11 C16 C  0 1 Y N N N N N 13.754 24.799 -17.953 2.997  -1.511 0.038  C11 A1BHC 20 
A1BHC C12 C17 C  0 1 Y N N N N N 14.888 25.204 -17.249 2.761  -0.141 -0.086 C12 A1BHC 21 
A1BHC O1  O1  O  0 1 N N N N N N 17.148 25.962 -17.270 3.677  2.009  -0.115 O1  A1BHC 22 
A1BHC C14 C18 C  0 1 N N N N N N 17.337 25.901 -20.124 6.255  1.314  0.264  C14 A1BHC 23 
A1BHC C16 C19 C  0 1 N N N N N N 18.542 25.039 -19.732 6.343  2.107  -1.041 C16 A1BHC 24 
A1BHC O2  O2  O  0 1 N N N N N N 16.551 28.248 -20.206 8.649  1.473  0.560  O2  A1BHC 25 
A1BHC C18 C20 C  0 1 Y N N N N N 14.871 25.195 -15.848 1.460  0.323  -0.280 C18 A1BHC 26 
A1BHC C19 C21 C  0 1 Y N N N N N 13.242 26.488 -10.906 -3.737 -0.061 -2.117 C19 A1BHC 27 
A1BHC O3  O3  O  0 1 N N N N N N 13.197 25.406 -7.438  -6.833 1.715  -1.414 O3  A1BHC 28 
A1BHC H2  H2  H  0 1 N N N N N N 15.346 25.262 -19.714 5.307  -0.586 0.272  H2  A1BHC 29 
A1BHC H3  H3  H  0 1 N N N N N N 11.992 23.391 -11.299 -3.691 -0.115 1.257  H3  A1BHC 30 
A1BHC H4  H4  H  0 1 N N N N N N 12.386 26.388 -13.393 -2.061 -1.641 0.306  H4  A1BHC 31 
A1BHC H5  H5  H  0 1 N N N N N N 11.668 24.745 -13.286 -1.838 -1.756 -1.456 H5  A1BHC 32 
A1BHC H6  H6  H  0 1 N N N N N N 16.700 24.544 -21.678 6.854  2.981  1.489  H6  A1BHC 33 
A1BHC H7  H7  H  0 1 N N N N N N 16.046 26.210 -21.826 5.095  2.821  1.274  H7  A1BHC 34 
A1BHC H8  H8  H  0 1 N N N N N N 17.762 25.878 -22.240 5.963  1.711  2.361  H8  A1BHC 35 
A1BHC H9  H9  H  0 1 N N N N N N 18.456 27.649 -20.688 7.499  -0.017 1.414  H9  A1BHC 36 
A1BHC H10 H10 H  0 1 N N N N N N 18.023 27.565 -18.946 7.726  -0.137 -0.348 H10 A1BHC 37 
A1BHC H11 H11 H  0 1 N N N N N N 13.793 27.377 -9.037  -5.261 0.837  -3.317 H11 A1BHC 38 
A1BHC H12 H12 H  0 1 N N N N N N 13.202 21.502 -5.871  -7.742 -1.549 2.074  H12 A1BHC 39 
A1BHC H13 H13 H  0 1 N N N N N N 11.520 21.952 -6.314  -6.150 -1.442 1.284  H13 A1BHC 40 
A1BHC H14 H14 H  0 1 N N N N N N 12.434 20.783 -7.327  -6.373 -0.796 2.928  H14 A1BHC 41 
A1BHC H15 H15 H  0 1 N N N N N N 15.039 22.307 -7.172  -7.847 1.232  3.200  H15 A1BHC 42 
A1BHC H16 H16 H  0 1 N N N N N N 14.332 21.612 -8.669  -8.550 1.952  1.732  H16 A1BHC 43 
A1BHC H17 H17 H  0 1 N N N N N N 14.738 23.360 -8.595  -9.109 0.360  2.298  H17 A1BHC 44 
A1BHC H18 H18 H  0 1 N N N N N N 11.108 23.210 -8.232  -6.352 2.261  1.102  H18 A1BHC 45 
A1BHC H19 H19 H  0 1 N N N N N N 12.117 22.169 -9.292  -5.424 1.164  2.153  H19 A1BHC 46 
A1BHC H20 H20 H  0 1 N N N N N N 13.762 23.862 -13.498 -1.066 0.832  -0.627 H20 A1BHC 47 
A1BHC H21 H21 H  0 1 N N N N N N 11.687 24.127 -15.362 -0.164 -2.644 -0.286 H21 A1BHC 48 
A1BHC H22 H22 H  0 1 N N N N N N 13.762 24.793 -19.033 4.003  -1.874 0.189  H22 A1BHC 49 
A1BHC H23 H23 H  0 1 N N N N N N 18.824 25.254 -18.691 7.172  2.812  -0.983 H23 A1BHC 50 
A1BHC H24 H24 H  0 1 N N N N N N 18.278 23.975 -19.828 6.507  1.422  -1.873 H24 A1BHC 51 
A1BHC H25 H25 H  0 1 N N N N N N 19.388 25.268 -20.396 5.412  2.652  -1.198 H25 A1BHC 52 
A1BHC H26 H26 H  0 1 N N N N N N 16.819 29.153 -20.096 9.510  1.057  0.699  H26 A1BHC 53 
A1BHC H27 H27 H  0 1 N N N N N N 15.753 25.481 -15.294 1.272  1.382  -0.377 H27 A1BHC 54 
A1BHC H28 H28 H  0 1 N N N N N N 13.523 27.357 -11.482 -3.155 -0.389 -2.966 H28 A1BHC 55 
A1BHC H29 H29 H  0 1 N N N N N N 12.911 24.575 -7.077  -6.744 2.678  -1.390 H29 A1BHC 56 
# 
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 
A1BHC C15 C14 SING N N 1  
A1BHC O2  C17 SING N N 2  
A1BHC C14 C17 SING N N 3  
A1BHC C14 C16 SING N N 4  
A1BHC C14 N3  SING N N 5  
A1BHC N3  C13 SING N N 6  
A1BHC CL1 C10 SING N N 7  
A1BHC C11 C10 DOUB Y N 8  
A1BHC C11 C12 SING Y N 9  
A1BHC C13 O1  DOUB N N 10 
A1BHC C13 C12 SING N N 11 
A1BHC C10 C9  SING Y N 12 
A1BHC C12 C18 DOUB Y N 13 
A1BHC C9  C8  DOUB Y N 14 
A1BHC C18 C8  SING Y N 15 
A1BHC C8  N2  SING N N 16 
A1BHC N2  C7  SING N N 17 
A1BHC C7  C6  SING N N 18 
A1BHC C6  C19 DOUB Y N 19 
A1BHC C6  C5  SING Y N 20 
A1BHC C19 C20 SING Y N 21 
A1BHC C5  C4  DOUB Y N 22 
A1BHC C20 C21 DOUB Y N 23 
A1BHC C4  C21 SING Y N 24 
A1BHC C4  C3  SING N N 25 
A1BHC C21 O3  SING N N 26 
A1BHC C3  N1  SING N N 27 
A1BHC C2  N1  SING N N 28 
A1BHC N1  C1  SING N N 29 
A1BHC N3  H2  SING N N 30 
A1BHC C5  H3  SING N N 31 
A1BHC C7  H4  SING N N 32 
A1BHC C7  H5  SING N N 33 
A1BHC C15 H6  SING N N 34 
A1BHC C15 H7  SING N N 35 
A1BHC C15 H8  SING N N 36 
A1BHC C17 H9  SING N N 37 
A1BHC C17 H10 SING N N 38 
A1BHC C20 H11 SING N N 39 
A1BHC C1  H12 SING N N 40 
A1BHC C1  H13 SING N N 41 
A1BHC C1  H14 SING N N 42 
A1BHC C2  H15 SING N N 43 
A1BHC C2  H16 SING N N 44 
A1BHC C2  H17 SING N N 45 
A1BHC C3  H18 SING N N 46 
A1BHC C3  H19 SING N N 47 
A1BHC N2  H20 SING N N 48 
A1BHC C9  H21 SING N N 49 
A1BHC C11 H22 SING N N 50 
A1BHC C16 H23 SING N N 51 
A1BHC C16 H24 SING N N 52 
A1BHC C16 H25 SING N N 53 
A1BHC O2  H26 SING N N 54 
A1BHC C18 H27 SING N N 55 
A1BHC C19 H28 SING N N 56 
A1BHC O3  H29 SING N N 57 
# 
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 
A1BHC SMILES           ACDLabs              14.52   "Clc1cc(cc(NCc2ccc(O)c(CN(C)C)c2)c1)C(=O)NC(C)(C)CO"                                                                                              
A1BHC InChI            InChI                1.06    "InChI=1S/C21H28ClN3O3/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/h5-10,23,26-27H,11-13H2,1-4H3,(H,24,28)" 
A1BHC InChIKey         InChI                1.06    NMZQZQGOPLMGTE-UHFFFAOYSA-N                                                                                                                       
A1BHC SMILES_CANONICAL CACTVS               3.385   "CN(C)Cc1cc(CNc2cc(Cl)cc(c2)C(=O)NC(C)(C)CO)ccc1O"                                                                                                
A1BHC SMILES           CACTVS               3.385   "CN(C)Cc1cc(CNc2cc(Cl)cc(c2)C(=O)NC(C)(C)CO)ccc1O"                                                                                                
A1BHC SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)(CO)NC(=O)c1cc(cc(c1)Cl)NCc2ccc(c(c2)CN(C)C)O"                                                                                              
A1BHC SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)(CO)NC(=O)c1cc(cc(c1)Cl)NCc2ccc(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 
A1BHC "SYSTEMATIC NAME" ACDLabs              14.52   "3-chloro-5-[({3-[(dimethylamino)methyl]-4-hydroxyphenyl}methyl)amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide"         
A1BHC "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-chloranyl-5-[[3-[(dimethylamino)methyl]-4-oxidanyl-phenyl]methylamino]-~{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 
A1BHC "Create component" 2024-11-11 RCSB 
A1BHC "Initial release"  2025-02-26 RCSB 
# 
