data_A1BGM
# 
_chem_comp.id                                    A1BGM 
_chem_comp.name                                  "3-chloro-5-[({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}methyl)amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H25 Cl N4 O2 S" 
_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                        396.935 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BGM 
_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        7HOV 
_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 
A1BGM N1  N1  N  0 1 N N N N N N -8.844  2.305 -8.735  6.169  2.302  -0.764 N1  A1BGM 1  
A1BGM N3  N2  N  0 1 N N N N N N -8.646  5.197 -14.566 1.273  -0.588 0.366  N3  A1BGM 2  
A1BGM C4  C1  C  0 1 Y N N N N N -8.627  4.416 -9.985  5.511  0.092  0.004  C4  A1BGM 3  
A1BGM C5  C2  C  0 1 Y N N N N N -8.360  4.717 -12.176 3.655  -1.027 0.510  C5  A1BGM 4  
A1BGM C6  C3  C  0 1 N N N N N N -8.289  4.201 -13.578 2.304  -1.616 0.197  C6  A1BGM 5  
A1BGM C7  C4  C  0 1 Y N N N N N -8.550  4.968 -15.933 -0.069 -0.900 0.131  C7  A1BGM 6  
A1BGM C8  C5  C  0 1 Y N N N N N -9.610  4.365 -16.597 -0.425 -2.184 -0.262 C8  A1BGM 7  
A1BGM C10 C6  C  0 1 Y N N N N N -8.392  4.511 -18.666 -2.731 -1.535 -0.339 C10 A1BGM 8  
A1BGM C13 C7  C  0 1 N N N N N N -4.838  5.690 -20.947 -5.757 1.504  0.164  C13 A1BGM 9  
A1BGM C15 C8  C  0 1 N N N N N N -3.591  4.869 -20.613 -5.477 2.673  -0.783 C15 A1BGM 10 
A1BGM C17 C9  C  0 1 Y N N N N N -7.406  5.337 -16.642 -1.045 0.071  0.296  C17 A1BGM 11 
A1BGM C1  C10 C  0 1 N N N N N N -9.471  1.667 -7.576  7.219  3.104  -1.406 C1  A1BGM 12 
A1BGM C2  C11 C  0 1 N N N N N N -7.421  1.984 -8.806  4.850  2.607  -1.336 C2  A1BGM 13 
A1BGM C3  C12 C  0 1 N N N N N N -9.055  3.754 -8.712  6.467  0.867  -0.866 C3  A1BGM 14 
A1BGM N2  N3  N  0 1 Y N N N N N -8.567  3.814 -11.139 4.370  -0.370 -0.382 N2  A1BGM 15 
A1BGM C9  C13 C  0 1 Y N N N N N -9.515  4.156 -17.957 -1.752 -2.497 -0.496 C9  A1BGM 16 
A1BGM CL1 CL1 CL 0 0 N N N N N N -10.860 3.414 -18.776 -2.188 -4.102 -0.994 CL1 A1BGM 17 
A1BGM C11 C14 C  0 1 Y N N N N N -7.321  5.117 -18.017 -2.383 -0.244 0.061  C11 A1BGM 18 
A1BGM C12 C15 C  0 1 N N N N N N -6.056  5.526 -18.726 -3.429 0.787  0.230  C12 A1BGM 19 
A1BGM O1  O1  O  0 1 N N N N N N -5.139  6.042 -18.090 -3.123 1.911  0.578  O1  A1BGM 20 
A1BGM N4  N4  N  0 1 N N N N N N -5.966  5.294 -20.043 -4.721 0.481  -0.003 N4  A1BGM 21 
A1BGM C14 C16 C  0 1 N N N N N N -5.258  5.436 -22.397 -5.750 2.005  1.609  C14 A1BGM 22 
A1BGM C16 C17 C  0 1 N N N N N N -4.511  7.179 -20.815 -7.125 0.901  -0.161 C16 A1BGM 23 
A1BGM O2  O2  O  0 1 N N N N N N -5.612  8.015 -21.124 -8.136 1.898  0.002  O2  A1BGM 24 
A1BGM C18 C18 C  0 1 Y N N N N N -8.212  6.001 -11.769 4.227  -1.127 1.714  C18 A1BGM 25 
A1BGM S1  S1  S  0 1 Y N N N N N -8.216  6.093 -10.053 5.785  -0.308 1.644  S1  A1BGM 26 
A1BGM H2  H2  H  0 1 N N N N N N -8.070  5.992 -14.378 1.522  0.308  0.640  H2  A1BGM 27 
A1BGM H3  H3  H  0 1 N N N N N N -8.979  3.350 -13.674 2.104  -2.446 0.875  H3  A1BGM 28 
A1BGM H4  H4  H  0 1 N N N N N N -7.261  3.864 -13.776 2.293  -1.976 -0.831 H4  A1BGM 29 
A1BGM H5  H5  H  0 1 N N N N N N -10.495 4.064 -16.057 0.336  -2.940 -0.386 H5  A1BGM 30 
A1BGM H6  H6  H  0 1 N N N N N N -8.341  4.319 -19.728 -3.766 -1.783 -0.522 H6  A1BGM 31 
A1BGM H7  H7  H  0 1 N N N N N N -3.296  5.057 -19.570 -6.248 3.433  -0.659 H7  A1BGM 32 
A1BGM H8  H8  H  0 1 N N N N N N -3.810  3.799 -20.745 -4.502 3.102  -0.552 H8  A1BGM 33 
A1BGM H9  H9  H  0 1 N N N N N N -2.770  5.160 -21.284 -5.482 2.316  -1.813 H9  A1BGM 34 
A1BGM H10 H10 H  0 1 N N N N N N -6.579  5.797 -16.122 -0.770 1.068  0.606  H10 A1BGM 35 
A1BGM H11 H11 H  0 1 N N N N N N -10.540 1.926 -7.548  7.289  2.836  -2.460 H11 A1BGM 36 
A1BGM H12 H12 H  0 1 N N N N N N -9.360  0.575 -7.654  6.973  4.162  -1.316 H12 A1BGM 37 
A1BGM H13 H13 H  0 1 N N N N N N -8.984  2.020 -6.655  8.174  2.910  -0.917 H13 A1BGM 38 
A1BGM H14 H14 H  0 1 N N N N N N -7.291  0.892 -8.822  4.083  2.051  -0.796 H14 A1BGM 39 
A1BGM H15 H15 H  0 1 N N N N N N -6.993  2.417 -9.722  4.655  3.676  -1.247 H15 A1BGM 40 
A1BGM H16 H16 H  0 1 N N N N N N -6.907  2.401 -7.928  4.835  2.320  -2.387 H16 A1BGM 41 
A1BGM H17 H17 H  0 1 N N N N N N -8.476  4.182 -7.880  6.357  0.545  -1.902 H17 A1BGM 42 
A1BGM H18 H18 H  0 1 N N N N N N -10.125 3.952 -8.554  7.489  0.684  -0.535 H18 A1BGM 43 
A1BGM H19 H19 H  0 1 N N N N N N -6.730  4.807 -20.466 -4.964 -0.415 -0.282 H19 A1BGM 44 
A1BGM H20 H20 H  0 1 N N N N N N -5.501  4.371 -22.528 -5.950 1.172  2.283  H20 A1BGM 45 
A1BGM H21 H21 H  0 1 N N N N N N -6.142  6.046 -22.635 -4.776 2.434  1.840  H21 A1BGM 46 
A1BGM H22 H22 H  0 1 N N N N N N -4.433  5.709 -23.071 -6.521 2.765  1.733  H22 A1BGM 47 
A1BGM H23 H23 H  0 1 N N N N N N -3.685  7.419 -21.501 -7.129 0.544  -1.191 H23 A1BGM 48 
A1BGM H24 H24 H  0 1 N N N N N N -4.198  7.379 -19.780 -7.324 0.068  0.513  H24 A1BGM 49 
A1BGM H25 H25 H  0 1 N N N N N N -5.356  8.925 -21.027 -9.031 1.585  -0.188 H25 A1BGM 50 
A1BGM H26 H26 H  0 1 N N N N N N -8.106  6.848 -12.431 3.808  -1.623 2.577  H26 A1BGM 51 
# 
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 
A1BGM C14 C13 SING N N 1  
A1BGM O2  C16 SING N N 2  
A1BGM C13 C16 SING N N 3  
A1BGM C13 C15 SING N N 4  
A1BGM C13 N4  SING N N 5  
A1BGM N4  C12 SING N N 6  
A1BGM CL1 C9  SING N N 7  
A1BGM C12 O1  DOUB N N 8  
A1BGM C12 C11 SING N N 9  
A1BGM C10 C11 DOUB Y N 10 
A1BGM C10 C9  SING Y N 11 
A1BGM C11 C17 SING Y N 12 
A1BGM C9  C8  DOUB Y N 13 
A1BGM C17 C7  DOUB Y N 14 
A1BGM C8  C7  SING Y N 15 
A1BGM C7  N3  SING N N 16 
A1BGM N3  C6  SING N N 17 
A1BGM C6  C5  SING N N 18 
A1BGM C5  C18 DOUB Y N 19 
A1BGM C5  N2  SING Y N 20 
A1BGM C18 S1  SING Y N 21 
A1BGM N2  C4  DOUB Y N 22 
A1BGM S1  C4  SING Y N 23 
A1BGM C4  C3  SING N N 24 
A1BGM C2  N1  SING N N 25 
A1BGM N1  C3  SING N N 26 
A1BGM N1  C1  SING N N 27 
A1BGM N3  H2  SING N N 28 
A1BGM C6  H3  SING N N 29 
A1BGM C6  H4  SING N N 30 
A1BGM C8  H5  SING N N 31 
A1BGM C10 H6  SING N N 32 
A1BGM C15 H7  SING N N 33 
A1BGM C15 H8  SING N N 34 
A1BGM C15 H9  SING N N 35 
A1BGM C17 H10 SING N N 36 
A1BGM C1  H11 SING N N 37 
A1BGM C1  H12 SING N N 38 
A1BGM C1  H13 SING N N 39 
A1BGM C2  H14 SING N N 40 
A1BGM C2  H15 SING N N 41 
A1BGM C2  H16 SING N N 42 
A1BGM C3  H17 SING N N 43 
A1BGM C3  H18 SING N N 44 
A1BGM N4  H19 SING N N 45 
A1BGM C14 H20 SING N N 46 
A1BGM C14 H21 SING N N 47 
A1BGM C14 H22 SING N N 48 
A1BGM C16 H23 SING N N 49 
A1BGM C16 H24 SING N N 50 
A1BGM O2  H25 SING N N 51 
A1BGM C18 H26 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 
A1BGM SMILES           ACDLabs              14.52   "CN(C)Cc1nc(CNc2cc(cc(Cl)c2)C(=O)NC(C)(C)CO)cs1"                                                                                             
A1BGM InChI            InChI                1.06    "InChI=1S/C18H25ClN4O2S/c1-18(2,11-24)22-17(25)12-5-13(19)7-14(6-12)20-8-15-10-26-16(21-15)9-23(3)4/h5-7,10,20,24H,8-9,11H2,1-4H3,(H,22,25)" 
A1BGM InChIKey         InChI                1.06    HTINJLWXAVBVIH-UHFFFAOYSA-N                                                                                                                  
A1BGM SMILES_CANONICAL CACTVS               3.385   "CN(C)Cc1scc(CNc2cc(Cl)cc(c2)C(=O)NC(C)(C)CO)n1"                                                                                             
A1BGM SMILES           CACTVS               3.385   "CN(C)Cc1scc(CNc2cc(Cl)cc(c2)C(=O)NC(C)(C)CO)n1"                                                                                             
A1BGM SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)(CO)NC(=O)c1cc(cc(c1)Cl)NCc2csc(n2)CN(C)C"                                                                                             
A1BGM SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)(CO)NC(=O)c1cc(cc(c1)Cl)NCc2csc(n2)CN(C)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 
A1BGM "SYSTEMATIC NAME" ACDLabs              14.52   "3-chloro-5-[({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}methyl)amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide"       
A1BGM "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-chloranyl-5-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]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 
A1BGM "Create component" 2024-11-11 RCSB 
A1BGM "Initial release"  2025-02-26 RCSB 
# 
