data_A1EEY
# 
_chem_comp.id                                    A1EEY 
_chem_comp.name                                  Chlorpropamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 Cl N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-01 
_chem_comp.pdbx_modified_date                    2025-11-13 
_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                        276.740 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EEY 
_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        9KAS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EEY C10  C1  C  0 1 Y N N N N N 12.170 28.312 -16.287 -2.062 -0.753 -1.073 C10  A1EEY 1  
A1EEY C15  C2  C  0 1 N N N N N N 7.888  30.057 -14.378 3.776  1.285  0.136  C15  A1EEY 2  
A1EEY C17  C3  C  0 1 N N N N N N 5.858  30.545 -13.425 5.694  2.881  0.011  C17  A1EEY 3  
A1EEY C04  C4  C  0 1 Y N N N N N 11.943 27.112 -15.656 -1.230 -0.849 0.026  C04  A1EEY 4  
A1EEY C05  C5  C  0 1 Y N N N N N 12.727 26.672 -14.602 -1.385 0.022  1.089  C05  A1EEY 5  
A1EEY C06  C6  C  0 1 Y N N N N N 13.845 27.411 -14.260 -2.371 0.989  1.052  C06  A1EEY 6  
A1EEY C07  C7  C  0 1 Y N N N N N 14.100 28.596 -14.941 -3.205 1.085  -0.048 C07  A1EEY 7  
A1EEY C09  C8  C  0 1 Y N N N N N 13.274 29.046 -15.946 -3.050 0.213  -1.111 C09  A1EEY 8  
A1EEY C12  C9  C  0 1 N N N N N N 9.056  28.251 -15.401 2.002  -0.382 0.016  C12  A1EEY 9  
A1EEY C16  C10 C  0 1 N N N N N N 6.743  29.362 -13.703 5.000  1.705  -0.680 C16  A1EEY 10 
A1EEY N11  N1  N  0 1 N N N N N N 9.436  27.483 -16.525 1.391  -1.417 -0.592 N11  A1EEY 11 
A1EEY N14  N2  N  0 1 N N N N N N 8.214  29.381 -15.598 3.111  0.159  -0.525 N14  A1EEY 12 
A1EEY O01  O1  O  0 1 N N N N N N 10.692 25.726 -17.551 0.320  -2.304 1.447  O01  A1EEY 13 
A1EEY O03  O2  O  0 1 N N N N N N 10.142 25.019 -15.433 -0.388 -3.114 -0.809 O03  A1EEY 14 
A1EEY O13  O3  O  0 1 N N N N N N 9.449  27.929 -14.328 1.553  0.065  1.054  O13  A1EEY 15 
A1EEY S02  S1  S  0 1 N N N N N N 10.490 26.217 -16.202 0.028  -2.082 0.074  S02  A1EEY 16 
A1EEY CL08 CL1 CL 0 0 N N N N N N 15.490 29.610 -14.517 -4.444 2.300  -0.095 CL08 A1EEY 17 
A1EEY H101 H1  H  0 0 N N N N N N 11.486 28.671 -17.042 -1.938 -1.431 -1.905 H101 A1EEY 18 
A1EEY H152 H2  H  0 0 N N N N N N 8.763  30.051 -13.712 4.091  0.985  1.135  H152 A1EEY 19 
A1EEY H151 H3  H  0 0 N N N N N N 7.604  31.096 -14.601 3.083  2.123  0.210  H151 A1EEY 20 
A1EEY H173 H4  H  0 0 N N N N N N 4.943  30.208 -12.916 6.567  3.180  -0.570 H173 A1EEY 21 
A1EEY H172 H5  H  0 0 N N N N N N 6.393  31.260 -12.782 5.002  3.719  0.085  H172 A1EEY 22 
A1EEY H171 H6  H  0 0 N N N N N N 5.591  31.034 -14.373 6.009  2.580  1.011  H171 A1EEY 23 
A1EEY H051 H7  H  0 0 N N N N N N 12.471 25.773 -14.060 -0.734 -0.053 1.947  H051 A1EEY 24 
A1EEY H061 H8  H  0 0 N N N N N N 14.508 27.073 -13.478 -2.492 1.669  1.882  H061 A1EEY 25 
A1EEY H091 H9  H  0 0 N N N N N N 13.495 29.969 -16.461 -3.700 0.288  -1.970 H091 A1EEY 26 
A1EEY H162 H10 H  0 0 N N N N N N 6.256  28.634 -14.368 5.693  0.867  -0.753 H162 A1EEY 27 
A1EEY H161 H11 H  0 0 N N N N N N 7.058  28.859 -12.777 4.686  2.005  -1.679 H161 A1EEY 28 
A1EEY H111 H12 H  0 0 N N N N N N 9.101  27.680 -17.446 1.749  -1.774 -1.420 H111 A1EEY 29 
A1EEY H141 H13 H  0 0 N N N N N N 7.884  29.673 -16.496 3.470  -0.197 -1.354 H141 A1EEY 30 
# 
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 
A1EEY O01 S02  DOUB N N 1  
A1EEY N11 S02  SING N N 2  
A1EEY N11 C12  SING N N 3  
A1EEY C10 C09  DOUB Y N 4  
A1EEY C10 C04  SING Y N 5  
A1EEY S02 C04  SING N N 6  
A1EEY S02 O03  DOUB N N 7  
A1EEY C09 C07  SING Y N 8  
A1EEY C04 C05  DOUB Y N 9  
A1EEY N14 C12  SING N N 10 
A1EEY N14 C15  SING N N 11 
A1EEY C12 O13  DOUB N N 12 
A1EEY C07 CL08 SING N N 13 
A1EEY C07 C06  DOUB Y N 14 
A1EEY C05 C06  SING Y N 15 
A1EEY C15 C16  SING N N 16 
A1EEY C16 C17  SING N N 17 
A1EEY C10 H101 SING N N 18 
A1EEY C15 H152 SING N N 19 
A1EEY C15 H151 SING N N 20 
A1EEY C17 H173 SING N N 21 
A1EEY C17 H172 SING N N 22 
A1EEY C17 H171 SING N N 23 
A1EEY C05 H051 SING N N 24 
A1EEY C06 H061 SING N N 25 
A1EEY C09 H091 SING N N 26 
A1EEY C16 H162 SING N N 27 
A1EEY C16 H161 SING N N 28 
A1EEY N11 H111 SING N N 29 
A1EEY N14 H141 SING N N 30 
# 
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 
A1EEY InChI            InChI                1.06  "InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)" 
A1EEY InChIKey         InChI                1.06  RKWGIWYCVPQPMF-UHFFFAOYSA-N                                                                         
A1EEY SMILES_CANONICAL CACTVS               3.385 "CCCNC(=O)N[S](=O)(=O)c1ccc(Cl)cc1"                                                                 
A1EEY SMILES           CACTVS               3.385 "CCCNC(=O)N[S](=O)(=O)c1ccc(Cl)cc1"                                                                 
A1EEY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl"                                                                   
A1EEY SMILES           "OpenEye OEToolkits" 2.0.7 "CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl"                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1EEY 
_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        "1-(4-chlorophenyl)sulfonyl-3-propyl-urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EEY "Create component" 2024-11-01 PDBC 
A1EEY "Initial release"  2025-04-16 RCSB 
A1EEY "Modify name"      2025-11-13 PDBC 
# 
