data_A1E1K
# 
_chem_comp.id                                    A1E1K 
_chem_comp.name                                  "6-chloranyl-10-oxidanylidene-1,9-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4(13),5,7-tetraene-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H9 Cl N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-12-02 
_chem_comp.pdbx_modified_date                    2025-12-05 
_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                        264.664 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1E1K 
_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        9XVS 
_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 
A1E1K C02  C1  C  0 1 Y N N N N N 26.668 97.466 52.009 2.746  0.741  -0.009 C02  A1E1K 1  
A1E1K C04  C2  C  0 1 Y N N N N N 26.460 95.104 51.467 1.060  -0.974 0.234  C04  A1E1K 2  
A1E1K C06  C3  C  0 1 N N N N N N 25.902 92.577 51.333 -0.292 -2.991 -0.030 C06  A1E1K 3  
A1E1K C07  C4  C  0 1 N N N N N N 27.330 92.133 50.974 -1.311 -2.341 -0.900 C07  A1E1K 4  
A1E1K C08  C5  C  0 1 N N N N N N 28.145 92.864 49.903 -2.075 -1.257 -0.182 C08  A1E1K 5  
A1E1K C10  C6  C  0 1 Y N N N N N 27.704 95.180 50.823 0.069  0.004  0.128  C10  A1E1K 6  
A1E1K C12  C7  C  0 1 Y N N N N N 29.633 94.799 49.709 -1.799 1.247  0.040  C12  A1E1K 7  
A1E1K C13  C8  C  0 1 N N N N N N 30.742 94.118 48.919 -3.221 1.617  0.056  C13  A1E1K 8  
A1E1K C03  C9  C  0 1 Y N N N N N 25.950 96.280 52.049 2.393  -0.592 0.137  C03  A1E1K 9  
A1E1K C16  C10 C  0 1 Y N N N N N 29.662 96.146 50.073 -0.758 2.120  0.077  C16  A1E1K 10 
A1E1K C17  C11 C  0 1 Y N N N N N 28.434 96.380 50.788 0.437  1.361  0.062  C17  A1E1K 11 
A1E1K C18  C12 C  0 1 Y N N N N N 27.913 97.541 51.386 1.791  1.715  -0.038 C18  A1E1K 12 
A1E1K N05  N1  N  0 1 N N N N N N 25.533 93.955 51.575 0.773  -2.316 0.439  N05  A1E1K 13 
A1E1K N11  N2  N  0 1 Y N N N N N 28.468 94.274 50.170 -1.308 -0.044 -0.011 N11  A1E1K 14 
A1E1K O09  O1  O  0 1 N N N N N N 25.033 91.773 51.463 -0.426 -4.160 0.263  O09  A1E1K 15 
A1E1K O14  O2  O  0 1 N N N N N N 30.651 92.908 48.591 -4.168 0.657  0.016  O14  A1E1K 16 
A1E1K O15  O3  O  0 1 N N N N N N 31.735 94.804 48.556 -3.544 2.788  0.106  O15  A1E1K 17 
A1E1K CL01 CL1 CL 0 0 N N N N N N 25.934 98.884 52.776 4.421  1.176  -0.147 CL01 A1E1K 18 
A1E1K H071 H1  H  0 0 N N N N N N 27.257 91.085 50.648 -0.810 -1.906 -1.766 H071 A1E1K 19 
A1E1K H072 H2  H  0 0 N N N N N N 27.916 92.189 51.903 -2.015 -3.098 -1.245 H072 A1E1K 20 
A1E1K H081 H3  H  0 0 N N N N N N 27.574 92.824 48.964 -2.975 -1.025 -0.752 H081 A1E1K 21 
A1E1K H082 H4  H  0 0 N N N N N N 29.094 92.322 49.778 -2.370 -1.627 0.799  H082 A1E1K 22 
A1E1K H031 H5  H  0 0 N N N N N N 24.985 96.258 52.534 3.165  -1.346 0.174  H031 A1E1K 23 
A1E1K H161 H6  H  0 0 N N N N N N 30.442 96.863 49.863 -0.829 3.197  0.110  H161 A1E1K 24 
A1E1K H181 H7  H  0 0 N N N N N N 28.464 98.469 51.363 2.075  2.752  -0.137 H181 A1E1K 25 
A1E1K H051 H8  H  0 0 N N N N N N 24.586 94.144 51.833 1.405  -2.819 0.976  H051 A1E1K 26 
A1E1K H1   H9  H  0 1 N N N N N N 31.408 92.662 48.072 -5.089 0.949  0.029  H1   A1E1K 27 
# 
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 
A1E1K O15 C13  DOUB N N 1  
A1E1K O14 C13  SING N N 2  
A1E1K C13 C12  SING N N 3  
A1E1K C12 C16  DOUB Y N 4  
A1E1K C12 N11  SING Y N 5  
A1E1K C08 N11  SING N N 6  
A1E1K C08 C07  SING N N 7  
A1E1K C16 C17  SING Y N 8  
A1E1K N11 C10  SING Y N 9  
A1E1K C17 C10  DOUB Y N 10 
A1E1K C17 C18  SING Y N 11 
A1E1K C10 C04  SING Y N 12 
A1E1K C07 C06  SING N N 13 
A1E1K C06 O09  DOUB N N 14 
A1E1K C06 N05  SING N N 15 
A1E1K C18 C02  DOUB Y N 16 
A1E1K C04 N05  SING N N 17 
A1E1K C04 C03  DOUB Y N 18 
A1E1K C02 C03  SING Y N 19 
A1E1K C02 CL01 SING N N 20 
A1E1K C07 H071 SING N N 21 
A1E1K C07 H072 SING N N 22 
A1E1K C08 H081 SING N N 23 
A1E1K C08 H082 SING N N 24 
A1E1K C03 H031 SING N N 25 
A1E1K C16 H161 SING N N 26 
A1E1K C18 H181 SING N N 27 
A1E1K N05 H051 SING N N 28 
A1E1K O14 H1   SING N N 29 
# 
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 
A1E1K InChI            InChI                1.06  "InChI=1S/C12H9ClN2O3/c13-7-3-6-4-9(12(17)18)15-2-1-10(16)14-8(5-7)11(6)15/h3-5H,1-2H2,(H,14,16)(H,17,18)" 
A1E1K InChIKey         InChI                1.06  HGYKKLWOPKBBFG-UHFFFAOYSA-N                                                                                
A1E1K SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1cc2cc(Cl)cc3NC(=O)CCn1c23"                                                                        
A1E1K SMILES           CACTVS               3.385 "OC(=O)c1cc2cc(Cl)cc3NC(=O)CCn1c23"                                                                        
A1E1K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c2cc(n3c2c(cc1Cl)NC(=O)CC3)C(=O)O"                                                                      
A1E1K SMILES           "OpenEye OEToolkits" 2.0.7 "c1c2cc(n3c2c(cc1Cl)NC(=O)CC3)C(=O)O"                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1E1K 
_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        "6-chloranyl-10-oxidanylidene-1,9-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4(13),5,7-tetraene-2-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1E1K "Create component" 2025-12-02 PDBC 
A1E1K "Initial release"  2025-12-10 RCSB 
# 
