data_A1ENS
# 
_chem_comp.id                                    A1ENS 
_chem_comp.name                                  "~{N}-[3-chloranyl-4-(5-chloranylpyridin-2-yl)oxy-phenyl]pyridine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H11 Cl2 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-20 
_chem_comp.pdbx_modified_date                    2025-09-26 
_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                        360.194 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ENS 
_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        9MB9 
_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 
A1ENS O1  O1  O  0 1 N N N N N N 184.605 168.415 177.255 -3.378 -1.264 -0.490 O1  A1ENS 1  
A1ENS C1  C1  C  0 1 N N N N N N 184.170 169.034 178.220 -3.694 -0.167 -0.073 C1  A1ENS 2  
A1ENS C10 C2  C  0 1 Y N N N N N 185.017 175.500 173.313 4.099  1.194  -0.587 C10 A1ENS 3  
A1ENS C11 C3  C  0 1 Y N N N N N 186.142 172.065 175.728 0.398  -1.163 -0.023 C11 A1ENS 4  
A1ENS C12 C4  C  0 1 Y N N N N N 185.434 171.094 176.404 -0.888 -0.697 -0.221 C12 A1ENS 5  
A1ENS C13 C5  C  0 1 Y N N N N N 183.288 168.360 179.232 -5.095 0.298  -0.202 C13 A1ENS 6  
A1ENS C14 C6  C  0 1 Y N N N N N 182.785 169.086 180.288 -6.044 -0.526 -0.802 C14 A1ENS 7  
A1ENS C15 C7  C  0 1 Y N N N N N 181.978 168.443 181.202 -7.350 -0.076 -0.915 C15 A1ENS 8  
A1ENS C16 C8  C  0 1 Y N N N N N 181.704 167.110 181.030 -7.662 1.182  -0.424 C16 A1ENS 9  
A1ENS C17 C9  C  0 1 Y N N N N N 182.250 166.464 179.948 -6.666 1.948  0.161  C17 A1ENS 10 
A1ENS C2  C10 C  0 1 Y N N N N N 185.141 171.281 177.749 -1.471 0.149  0.712  C2  A1ENS 11 
A1ENS C3  C11 C  0 1 Y N N N N N 185.543 172.446 178.385 -0.761 0.526  1.845  C3  A1ENS 12 
A1ENS C4  C12 C  0 1 Y N N N N N 186.257 173.407 177.699 0.523  0.060  2.043  C4  A1ENS 13 
A1ENS C5  C13 C  0 1 Y N N N N N 186.543 173.230 176.356 1.106  -0.786 1.110  C5  A1ENS 14 
A1ENS C6  C14 C  0 1 Y N N N N N 186.750 174.940 174.660 3.394  -0.546 0.754  C6  A1ENS 15 
A1ENS C7  C15 C  0 1 Y N N N N N 187.599 175.848 174.062 4.705  -0.922 1.018  C7  A1ENS 16 
A1ENS C8  C16 C  0 1 Y N N N N N 187.110 176.599 173.045 5.740  -0.194 0.458  C8  A1ENS 17 
A1ENS C9  C17 C  0 1 Y N N N N N 185.794 176.425 172.660 5.426  0.880  -0.364 C9  A1ENS 18 
A1ENS N1  N1  N  0 1 N N N N N N 184.418 170.333 178.497 -2.773 0.623  0.512  N1  A1ENS 19 
A1ENS N2  N2  N  0 1 Y N N N N N 185.496 174.754 174.324 3.134  0.487  -0.030 N2  A1ENS 20 
A1ENS N3  N3  N  0 1 Y N N N N N 183.035 167.061 179.047 -5.436 1.495  0.260  N3  A1ENS 21 
A1ENS O2  O2  O  0 1 N N N N N N 187.283 174.210 175.685 2.371  -1.245 1.306  O2  A1ENS 22 
A1ENS CL1 CL1 CL 0 0 N N N N N N 185.118 177.361 171.365 6.686  1.818  -1.104 CL1 A1ENS 23 
A1ENS CL2 CL2 CL 0 0 N N N N N N 186.517 171.818 174.055 1.125  -2.227 -1.186 CL2 A1ENS 24 
A1ENS H1  H1  H  0 1 N N N N N N 183.990 175.368 173.005 3.848  2.031  -1.222 H1  A1ENS 25 
A1ENS H2  H2  H  0 1 N N N N N N 185.111 170.199 175.894 -1.439 -0.990 -1.103 H2  A1ENS 26 
A1ENS H3  H3  H  0 1 N N N N N N 183.017 170.135 180.398 -5.766 -1.501 -1.175 H3  A1ENS 27 
A1ENS H4  H4  H  0 1 N N N N N N 181.567 168.982 182.043 -8.108 -0.692 -1.376 H4  A1ENS 28 
A1ENS H5  H5  H  0 1 N N N N N N 181.074 166.581 181.729 -8.670 1.562  -0.497 H5  A1ENS 29 
A1ENS H6  H6  H  0 1 N N N N N N 182.032 165.414 179.818 -6.905 2.929  0.545  H6  A1ENS 30 
A1ENS H7  H7  H  0 1 N N N N N N 185.295 172.602 179.425 -1.214 1.185  2.572  H7  A1ENS 31 
A1ENS H8  H8  H  0 1 N N N N N N 186.593 174.297 178.210 1.074  0.354  2.924  H8  A1ENS 32 
A1ENS H9  H9  H  0 1 N N N N N N 188.621 175.957 174.394 4.913  -1.766 1.659  H9  A1ENS 33 
A1ENS H10 H10 H  0 1 N N N N N N 187.738 177.321 172.544 6.769  -0.463 0.646  H10 A1ENS 34 
A1ENS H11 H11 H  0 1 N N N N N N 184.033 170.669 179.356 -3.011 1.520  0.793  H11 A1ENS 35 
# 
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 
A1ENS CL1 C9  SING N N 1  
A1ENS C9  C8  DOUB Y N 2  
A1ENS C9  C10 SING Y N 3  
A1ENS C8  C7  SING Y N 4  
A1ENS C10 N2  DOUB Y N 5  
A1ENS CL2 C11 SING N N 6  
A1ENS C7  C6  DOUB Y N 7  
A1ENS N2  C6  SING Y N 8  
A1ENS C6  O2  SING N N 9  
A1ENS O2  C5  SING N N 10 
A1ENS C11 C5  DOUB Y N 11 
A1ENS C11 C12 SING Y N 12 
A1ENS C5  C4  SING Y N 13 
A1ENS C12 C2  DOUB Y N 14 
A1ENS O1  C1  DOUB N N 15 
A1ENS C4  C3  DOUB Y N 16 
A1ENS C2  C3  SING Y N 17 
A1ENS C2  N1  SING N N 18 
A1ENS C1  N1  SING N N 19 
A1ENS C1  C13 SING N N 20 
A1ENS N3  C13 DOUB Y N 21 
A1ENS N3  C17 SING Y N 22 
A1ENS C13 C14 SING Y N 23 
A1ENS C17 C16 DOUB Y N 24 
A1ENS C14 C15 DOUB Y N 25 
A1ENS C16 C15 SING Y N 26 
A1ENS C10 H1  SING N N 27 
A1ENS C12 H2  SING N N 28 
A1ENS C14 H3  SING N N 29 
A1ENS C15 H4  SING N N 30 
A1ENS C16 H5  SING N N 31 
A1ENS C17 H6  SING N N 32 
A1ENS C3  H7  SING N N 33 
A1ENS C4  H8  SING N N 34 
A1ENS C7  H9  SING N N 35 
A1ENS C8  H10 SING N N 36 
A1ENS N1  H11 SING N N 37 
# 
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 
A1ENS InChI            InChI                1.06  "InChI=1S/C17H11Cl2N3O2/c18-11-4-7-16(21-10-11)24-15-6-5-12(9-13(15)19)22-17(23)14-3-1-2-8-20-14/h1-10H,(H,22,23)" 
A1ENS InChIKey         InChI                1.06  MZRLPXFGQKQHST-UHFFFAOYSA-N                                                                                        
A1ENS SMILES_CANONICAL CACTVS               3.385 "Clc1ccc(Oc2ccc(NC(=O)c3ccccn3)cc2Cl)nc1"                                                                          
A1ENS SMILES           CACTVS               3.385 "Clc1ccc(Oc2ccc(NC(=O)c3ccccn3)cc2Cl)nc1"                                                                          
A1ENS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)C(=O)Nc2ccc(c(c2)Cl)Oc3ccc(cn3)Cl"                                                                      
A1ENS SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)C(=O)Nc2ccc(c(c2)Cl)Oc3ccc(cn3)Cl"                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1ENS 
_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-4-(5-chloranylpyridin-2-yl)oxy-phenyl]pyridine-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 
A1ENS "Create component" 2025-03-20 PDBC 
A1ENS "Initial release"  2025-10-01 RCSB 
# 
