data_A1IDM
# 
_chem_comp.id                                    A1IDM 
_chem_comp.name                                  "~{N}'-(4-chloranyl-3-methyl-phenyl)carbonylpyridine-4-carbohydrazide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 Cl N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-06 
_chem_comp.pdbx_modified_date                    2025-03-07 
_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                        289.717 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IDM 
_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        9FJ1 
_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 
A1IDM C01  C1  C  0 1 N N N N N N -31.853 -76.563 -68.800 5.312  1.940  -0.001 C01  A1IDM 1  
A1IDM C02  C2  C  0 1 Y N N N N N -32.507 -75.491 -69.665 4.219  0.903  -0.001 C02  A1IDM 2  
A1IDM C03  C3  C  0 1 Y N N N N N -33.499 -75.842 -70.566 4.543  -0.443 -0.001 C03  A1IDM 3  
A1IDM C04  C4  C  0 1 Y N N N N N -34.094 -74.870 -71.353 3.544  -1.403 -0.000 C04  A1IDM 4  
A1IDM C05  C5  C  0 1 Y N N N N N -33.697 -73.547 -71.237 2.219  -1.022 0.000  C05  A1IDM 5  
A1IDM C06  C6  C  0 1 Y N N N N N -32.701 -73.199 -70.338 1.885  0.334  0.001  C06  A1IDM 6  
A1IDM C07  C7  C  0 1 Y N N N N N -32.108 -74.169 -69.548 2.897  1.296  0.006  C07  A1IDM 7  
A1IDM C08  C8  C  0 1 N N N N N N -32.271 -71.738 -70.209 0.467  0.749  0.001  C08  A1IDM 8  
A1IDM C12  C9  C  0 1 N N N N N N -33.262 -68.434 -71.375 -2.827 -0.720 0.001  C12  A1IDM 9  
A1IDM C14  C10 C  0 1 Y N N N N N -32.953 -66.944 -71.280 -4.249 -0.303 0.001  C14  A1IDM 10 
A1IDM C15  C11 C  0 1 Y N N N N N -31.982 -66.369 -72.088 -4.601 1.049  -0.004 C15  A1IDM 11 
A1IDM C16  C12 C  0 1 Y N N N N N -31.752 -65.009 -71.960 -5.939 1.393  -0.004 C16  A1IDM 12 
A1IDM C18  C13 C  0 1 Y N N N N N -33.355 -64.801 -70.325 -6.587 -0.821 0.001  C18  A1IDM 13 
A1IDM C19  C14 C  0 1 Y N N N N N -33.656 -66.151 -70.383 -5.275 -1.253 0.000  C19  A1IDM 14 
A1IDM N10  N1  N  0 1 N N N N N N -33.269 -70.700 -70.389 -0.507 -0.182 0.001  N10  A1IDM 15 
A1IDM N11  N2  N  0 1 N N N N N N -32.955 -69.328 -70.274 -1.852 0.212  0.001  N11  A1IDM 16 
A1IDM N17  N3  N  0 1 Y N N N N N -32.427 -64.273 -71.099 -6.876 0.465  0.002  N17  A1IDM 17 
A1IDM O09  O1  O  0 1 N N N N N N -31.147 -71.460 -69.963 0.179  1.930  0.002  O09  A1IDM 18 
A1IDM O13  O2  O  0 1 N N N N N N -33.754 -68.862 -72.361 -2.539 -1.900 0.000  O13  A1IDM 19 
A1IDM CL20 CL1 CL 0 0 N N N N N N -34.008 -77.545 -70.712 6.210  -0.931 -0.002 CL20 A1IDM 20 
A1IDM H013 H1  H  0 0 N N N N N N -30.977 -76.973 -69.324 5.580  2.187  1.026  H013 A1IDM 21 
A1IDM H011 H2  H  0 0 N N N N N N -31.535 -76.120 -67.845 6.186  1.546  -0.520 H011 A1IDM 22 
A1IDM H012 H3  H  0 0 N N N N N N -32.576 -77.370 -68.607 4.961  2.838  -0.511 H012 A1IDM 23 
A1IDM H041 H4  H  0 0 N N N N N N -34.867 -75.143 -72.057 3.803  -2.451 -0.001 H041 A1IDM 24 
A1IDM H051 H5  H  0 0 N N N N N N -34.164 -72.788 -71.847 1.441  -1.770 0.000  H051 A1IDM 25 
A1IDM H071 H6  H  0 0 N N N N N N -31.337 -73.896 -68.843 2.645  2.346  0.011  H071 A1IDM 26 
A1IDM H151 H7  H  0 0 N N N N N N -31.423 -66.964 -72.795 -3.839 1.815  -0.009 H151 A1IDM 27 
A1IDM H161 H8  H  0 0 N N N N N N -31.002 -64.540 -72.580 -6.222 2.435  -0.008 H161 A1IDM 28 
A1IDM H181 H9  H  0 0 N N N N N N -33.890 -64.168 -69.633 -7.387 -1.546 0.005  H181 A1IDM 29 
A1IDM H191 H10 H  0 0 N N N N N N -34.418 -66.576 -69.747 -5.045 -2.308 -0.001 H191 A1IDM 30 
A1IDM H101 H11 H  0 0 N N N N N N -34.210 -70.965 -70.601 -0.278 -1.124 0.000  H101 A1IDM 31 
A1IDM H111 H12 H  0 0 N N N N N N -32.525 -68.976 -69.442 -2.082 1.154  0.001  H111 A1IDM 32 
# 
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 
A1IDM C02  C01  SING N N 1  
A1IDM C03  C02  DOUB Y N 2  
A1IDM C05  C04  DOUB Y N 3  
A1IDM C06  C05  SING Y N 4  
A1IDM C07  C06  DOUB Y N 5  
A1IDM C08  C06  SING N N 6  
A1IDM O09  C08  DOUB N N 7  
A1IDM N10  C08  SING N N 8  
A1IDM N11  N10  SING N N 9  
A1IDM C12  N11  SING N N 10 
A1IDM O13  C12  DOUB N N 11 
A1IDM C14  C12  SING N N 12 
A1IDM C15  C14  DOUB Y N 13 
A1IDM C16  C15  SING Y N 14 
A1IDM N17  C16  DOUB Y N 15 
A1IDM C18  N17  SING Y N 16 
A1IDM C19  C18  DOUB Y N 17 
A1IDM C04  C03  SING Y N 18 
A1IDM CL20 C03  SING N N 19 
A1IDM C02  C07  SING Y N 20 
A1IDM C14  C19  SING Y N 21 
A1IDM C01  H013 SING N N 22 
A1IDM C01  H011 SING N N 23 
A1IDM C01  H012 SING N N 24 
A1IDM C04  H041 SING N N 25 
A1IDM C05  H051 SING N N 26 
A1IDM C07  H071 SING N N 27 
A1IDM C15  H151 SING N N 28 
A1IDM C16  H161 SING N N 29 
A1IDM C18  H181 SING N N 30 
A1IDM C19  H191 SING N N 31 
A1IDM N10  H101 SING N N 32 
A1IDM N11  H111 SING N N 33 
# 
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 
A1IDM InChI            InChI                1.06  "InChI=1S/C14H12ClN3O2/c1-9-8-11(2-3-12(9)15)14(20)18-17-13(19)10-4-6-16-7-5-10/h2-8H,1H3,(H,17,19)(H,18,20)" 
A1IDM InChIKey         InChI                1.06  MMCCYSWGISEHQK-UHFFFAOYSA-N                                                                                   
A1IDM SMILES_CANONICAL CACTVS               3.385 "Cc1cc(ccc1Cl)C(=O)NNC(=O)c2ccncc2"                                                                           
A1IDM SMILES           CACTVS               3.385 "Cc1cc(ccc1Cl)C(=O)NNC(=O)c2ccncc2"                                                                           
A1IDM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1Cl)C(=O)NNC(=O)c2ccncc2"                                                                           
A1IDM SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1Cl)C(=O)NNC(=O)c2ccncc2"                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1IDM 
_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}'-(4-chloranyl-3-methyl-phenyl)carbonylpyridine-4-carbohydrazide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IDM "Create component" 2024-06-06 PDBE 
A1IDM "Initial release"  2025-03-12 RCSB 
# 
