data_A1JHM
# 
_chem_comp.id                                    A1JHM 
_chem_comp.name                                  "~{N}-[3-chloranyl-5-[(2-methyl-1-oxidanyl-propan-2-yl)carbamoyl]phenyl]-5-[(dimethylamino)methyl]-1~{H}-pyrrole-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H25 Cl N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-18 
_chem_comp.pdbx_modified_date                    2025-07-18 
_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                        392.880 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JHM 
_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        9RM4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JHM C1  C1  C  0 1 N N N N N N -8.581  1.852 -6.383  7.303  3.528  0.501  C1  A1JHM 1  
A1JHM C2  C2  C  0 1 N N N N N N -9.894  1.679 -8.391  7.186  1.974  -1.352 C2  A1JHM 2  
A1JHM C3  C3  C  0 1 N N N N N N -7.531  1.915 -8.546  6.529  1.263  0.867  C3  A1JHM 3  
A1JHM C4  C4  C  0 1 Y N N N N N -7.412  2.702 -9.806  5.582  0.213  0.345  C4  A1JHM 4  
A1JHM C5  C5  C  0 1 Y N N N N N -6.884  3.957 -10.031 5.936  -0.876 -0.379 C5  A1JHM 5  
A1JHM C6  C6  C  0 1 Y N N N N N -6.982  4.225 -11.401 4.772  -1.597 -0.665 C6  A1JHM 6  
A1JHM C12 C7  C  0 1 Y N N N N N -8.034  4.070 -18.438 -2.669 -1.495 0.095  C12 A1JHM 7  
A1JHM C13 C8  C  0 1 Y N N N N N -6.845  4.450 -17.824 -2.275 -0.156 0.151  C13 A1JHM 8  
A1JHM C14 C9  C  0 1 N N N N N N -5.657  4.896 -18.629 -3.289 0.918  0.080  C14 A1JHM 9  
A1JHM C16 C10 C  0 1 N N N N N N -3.315  4.907 -20.499 -5.318 2.557  -1.324 C16 A1JHM 10 
A1JHM C18 C11 C  0 1 N N N N N N -4.961  6.559 -21.462 -6.991 1.051  -0.240 C18 A1JHM 11 
A1JHM C19 C12 C  0 1 Y N N N N N -6.746  4.396 -16.437 -0.924 0.164  0.274  C19 A1JHM 12 
A1JHM O1  O1  O  0 1 N N N N N N -8.002  1.736 -13.881 1.972  -2.314 -0.724 O1  A1JHM 13 
A1JHM N1  N1  N  0 1 N N N N N N -8.709  2.258 -7.776  6.582  2.386  -0.078 N1  A1JHM 14 
A1JHM C7  C13 C  0 1 Y N N N N N -7.572  3.137 -12.011 3.720  -0.912 -0.095 C7  A1JHM 15 
A1JHM C8  C14 C  0 1 N N N N N N -7.844  2.869 -13.447 2.307  -1.299 -0.140 C8  A1JHM 16 
A1JHM N2  N2  N  0 1 N N N N N N -7.776  3.944 -14.261 1.378  -0.533 0.465  N2  A1JHM 17 
A1JHM C9  C15 C  0 1 Y N N N N N -7.833  3.975 -15.672 0.021  -0.849 0.341  C9  A1JHM 18 
A1JHM C10 C16 C  0 1 Y N N N N N -9.016  3.597 -16.294 -0.380 -2.178 0.285  C10 A1JHM 19 
A1JHM C11 C17 C  0 1 Y N N N N N -9.095  3.655 -17.674 -1.721 -2.497 0.168  C11 A1JHM 20 
A1JHM CL1 CL1 CL 0 0 N N N N N N -10.574 3.164 -18.447 -2.213 -4.160 0.099  CL1 A1JHM 21 
A1JHM O2  O2  O  0 1 N N N N N N -4.677  5.374 -18.059 -2.944 2.083  0.129  O2  A1JHM 22 
A1JHM N3  N3  N  0 1 N N N N N N -5.737  4.724 -19.958 -4.594 0.607  -0.038 N3  A1JHM 23 
A1JHM C15 C18 C  0 1 N N N N N N -4.746  5.111 -21.008 -5.598 1.671  -0.109 C15 A1JHM 24 
A1JHM C17 C19 C  0 1 N N N N N N -5.006  4.235 -22.235 -5.534 2.517  1.164  C17 A1JHM 25 
A1JHM O3  O3  O  0 1 N N N N N N -4.812  7.520 -20.432 -7.970 2.090  -0.308 O3  A1JHM 26 
A1JHM N4  N4  N  0 1 Y N N N N N -7.827  2.214 -11.006 4.239  0.200  0.529  N4  A1JHM 27 
A1JHM H2  H1  H  0 1 N N N N N N -7.678  2.306 -5.950  7.328  4.345  -0.220 H2  A1JHM 28 
A1JHM H3  H2  H  0 1 N N N N N N -9.465  2.187 -5.821  6.794  3.857  1.407  H3  A1JHM 29 
A1JHM H1  H3  H  0 1 N N N N N N -8.504  0.756 -6.326  8.322  3.227  0.745  H1  A1JHM 30 
A1JHM H5  H4  H  0 1 N N N N N N -9.960  2.005 -9.440  8.223  1.684  -1.186 H5  A1JHM 31 
A1JHM H6  H5  H  0 1 N N N N N N -9.828  0.582 -8.352  6.633  1.128  -1.759 H6  A1JHM 32 
A1JHM H4  H6  H  0 1 N N N N N N -10.790 2.012 -7.846  7.149  2.805  -2.057 H4  A1JHM 33 
A1JHM H7  H7  H  0 1 N N N N N N -6.641  2.104 -7.928  6.178  1.620  1.835  H7  A1JHM 34 
A1JHM H8  H8  H  0 1 N N N N N N -7.578  0.846 -8.803  7.524  0.833  0.977  H8  A1JHM 35 
A1JHM H9  H9  H  0 1 N N N N N N -6.469  4.616 -9.282  6.938  -1.141 -0.682 H9  A1JHM 36 
A1JHM H10 H10 H  0 1 N N N N N N -6.653  5.127 -11.895 4.709  -2.517 -1.228 H10 A1JHM 37 
A1JHM H13 H11 H  0 1 N N N N N N -8.122  4.102 -19.514 -3.715 -1.746 0.000  H13 A1JHM 38 
A1JHM H15 H12 H  0 1 N N N N N N -2.601  5.197 -21.284 -5.363 1.954  -2.231 H15 A1JHM 39 
A1JHM H16 H13 H  0 1 N N N N N N -3.151  5.529 -19.607 -6.065 3.349  -1.377 H16 A1JHM 40 
A1JHM H17 H14 H  0 1 N N N N N N -3.165  3.848 -20.240 -4.326 2.999  -1.231 H17 A1JHM 41 
A1JHM H21 H15 H  0 1 N N N N N N -4.230  6.785 -22.252 -7.036 0.449  -1.147 H21 A1JHM 42 
A1JHM H22 H16 H  0 1 N N N N N N -5.979  6.645 -21.869 -7.191 0.420  0.626  H22 A1JHM 43 
A1JHM H24 H17 H  0 1 N N N N N N -5.824  4.681 -15.952 -0.614 1.197  0.317  H24 A1JHM 44 
A1JHM H11 H19 H  0 1 N N N N N N -7.672  4.829 -13.808 1.650  0.239  0.986  H11 A1JHM 45 
A1JHM H12 H20 H  0 1 N N N N N N -9.861  3.263 -15.710 0.358  -2.966 0.336  H12 A1JHM 46 
A1JHM H14 H21 H  0 1 N N N N N N -6.569  4.278 -20.289 -4.870 -0.323 -0.077 H14 A1JHM 47 
A1JHM H20 H22 H  0 1 N N N N N N -4.291  4.495 -23.030 -4.542 2.959  1.258  H20 A1JHM 48 
A1JHM H18 H23 H  0 1 N N N N N N -4.882  3.176 -21.963 -6.281 3.310  1.112  H18 A1JHM 49 
A1JHM H19 H24 H  0 1 N N N N N N -6.032  4.404 -22.595 -5.734 1.886  2.030  H19 A1JHM 50 
A1JHM H23 H25 H  0 1 N N N N N N -4.959  8.389 -20.786 -8.878 1.769  -0.393 H23 A1JHM 51 
A1JHM H25 H26 H  0 1 N N N N N N -8.254  1.320 -11.144 3.729  0.864  1.018  H25 A1JHM 52 
# 
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 
A1JHM C1  N1  SING N N 1  
A1JHM N1  C2  SING N N 2  
A1JHM N1  C3  SING N N 3  
A1JHM C3  C4  SING N N 4  
A1JHM C4  C5  DOUB Y N 5  
A1JHM C5  C6  SING Y N 6  
A1JHM C6  C7  DOUB Y N 7  
A1JHM C7  C8  SING N N 8  
A1JHM C8  O1  DOUB N N 9  
A1JHM C8  N2  SING N N 10 
A1JHM N2  C9  SING N N 11 
A1JHM C9  C10 DOUB Y N 12 
A1JHM C10 C11 SING Y N 13 
A1JHM C11 CL1 SING N N 14 
A1JHM C11 C12 DOUB Y N 15 
A1JHM C12 C13 SING Y N 16 
A1JHM C13 C14 SING N N 17 
A1JHM C14 O2  DOUB N N 18 
A1JHM C14 N3  SING N N 19 
A1JHM N3  C15 SING N N 20 
A1JHM C15 C16 SING N N 21 
A1JHM C15 C17 SING N N 22 
A1JHM C15 C18 SING N N 23 
A1JHM C18 O3  SING N N 24 
A1JHM C13 C19 DOUB Y N 25 
A1JHM C7  N4  SING Y N 26 
A1JHM C4  N4  SING Y N 27 
A1JHM C9  C19 SING Y N 28 
A1JHM C1  H2  SING N N 29 
A1JHM C1  H3  SING N N 30 
A1JHM C1  H1  SING N N 31 
A1JHM C2  H5  SING N N 32 
A1JHM C2  H6  SING N N 33 
A1JHM C2  H4  SING N N 34 
A1JHM C3  H7  SING N N 35 
A1JHM C3  H8  SING N N 36 
A1JHM C5  H9  SING N N 37 
A1JHM C6  H10 SING N N 38 
A1JHM C12 H13 SING N N 39 
A1JHM C16 H15 SING N N 40 
A1JHM C16 H16 SING N N 41 
A1JHM C16 H17 SING N N 42 
A1JHM C18 H21 SING N N 43 
A1JHM C18 H22 SING N N 44 
A1JHM C19 H24 SING N N 45 
A1JHM N2  H11 SING N N 46 
A1JHM C10 H12 SING N N 47 
A1JHM N3  H14 SING N N 48 
A1JHM C17 H20 SING N N 49 
A1JHM C17 H18 SING N N 50 
A1JHM C17 H19 SING N N 51 
A1JHM O3  H23 SING N N 52 
A1JHM N4  H25 SING N N 53 
# 
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 
A1JHM InChI            InChI                1.06  "InChI=1S/C19H25ClN4O3/c1-19(2,11-25)23-17(26)12-7-13(20)9-15(8-12)22-18(27)16-6-5-14(21-16)10-24(3)4/h5-9,21,25H,10-11H2,1-4H3,(H,22,27)(H,23,26)" 
A1JHM InChIKey         InChI                1.06  ISSINQXJUZDLQL-UHFFFAOYSA-N                                                                                                                         
A1JHM SMILES_CANONICAL CACTVS               3.385 "CN(C)Cc1[nH]c(cc1)C(=O)Nc2cc(Cl)cc(c2)C(=O)NC(C)(C)CO"                                                                                             
A1JHM SMILES           CACTVS               3.385 "CN(C)Cc1[nH]c(cc1)C(=O)Nc2cc(Cl)cc(c2)C(=O)NC(C)(C)CO"                                                                                             
A1JHM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(CO)NC(=O)c1cc(cc(c1)Cl)NC(=O)c2ccc([nH]2)CN(C)C"                                                                                             
A1JHM SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(CO)NC(=O)c1cc(cc(c1)Cl)NC(=O)c2ccc([nH]2)CN(C)C"                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1JHM 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[3-chloranyl-5-[(2-methyl-1-oxidanyl-propan-2-yl)carbamoyl]phenyl]-5-[(dimethylamino)methyl]-1~{H}-pyrrole-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JHM "Create component" 2025-06-18 PDBE 
A1JHM "Initial release"  2025-07-23 RCSB 
# 
