data_A1EAM
# 
_chem_comp.id                                    A1EAM 
_chem_comp.name                                  "(4~{S},5~{R})-2-[4,5-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-5-methyl-4-[(1~{S})-3-oxidanylidene-1~{H}-2-benzofuran-1-yl]pyrazolidin-3-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H14 Cl2 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-10 
_chem_comp.pdbx_modified_date                    2025-05-30 
_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                        417.245 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EAM 
_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        9J2Z 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1EAM CAH C1  C  0 1 Y N N N N N 18.030 17.345 22.669 -6.511 0.220  1.016  CAH A1EAM 1  
A1EAM CAF C2  C  0 1 Y N N N N N 18.890 17.194 23.801 -7.327 0.053  -0.084 CAF A1EAM 2  
A1EAM CAG C3  C  0 1 Y N N N N N 18.400 16.751 24.956 -6.816 0.199  -1.361 CAG A1EAM 3  
A1EAM CAJ C4  C  0 1 Y N N N N N 17.061 16.433 25.051 -5.480 0.513  -1.546 CAJ A1EAM 4  
A1EAM CAW C5  C  0 1 Y N N N N N 16.201 16.574 23.953 -4.658 0.681  -0.457 CAW A1EAM 5  
A1EAM CAU C6  C  0 1 Y N N N N N 16.722 17.035 22.778 -5.164 0.536  0.838  CAU A1EAM 6  
A1EAM CAP C7  C  0 1 N N N N N N 15.595 17.095 21.777 -4.061 0.772  1.788  CAP A1EAM 7  
A1EAM OAB O1  O  0 1 N N N N N N 15.691 17.169 20.686 -4.163 0.722  2.998  OAB A1EAM 8  
A1EAM OAO O2  O  0 1 N N N N N N 14.416 17.016 22.527 -2.927 1.049  1.123  OAO A1EAM 9  
A1EAM CBA C8  C  0 1 N N S N N N 14.636 16.191 23.929 -3.195 1.016  -0.305 CBA A1EAM 10 
A1EAM CAX C9  C  0 1 N N S N N N 14.406 14.814 23.509 -2.337 -0.058 -0.976 CAX A1EAM 11 
A1EAM CAS C10 C  0 1 N N N N N N 13.168 14.578 22.745 -0.863 0.291  -0.882 CAS A1EAM 12 
A1EAM OAC O3  O  0 1 N N N N N N 12.268 15.315 22.559 -0.368 1.370  -1.132 OAC A1EAM 13 
A1EAM CAQ C11 C  0 1 N N R N N N 15.325 13.889 23.343 -2.414 -1.392 -0.194 CAQ A1EAM 14 
A1EAM CAA C12 C  0 1 N N N N N N 15.923 13.255 24.685 -3.396 -2.359 -0.857 CAA A1EAM 15 
A1EAM NAM N1  N  0 1 N N N N N N 14.571 12.748 22.703 -1.023 -1.891 -0.305 NAM A1EAM 16 
A1EAM NBB N2  N  0 1 N N N N N N 13.284 13.342 22.206 -0.202 -0.808 -0.475 NBB A1EAM 17 
A1EAM CAV C13 C  0 1 Y N N N N N 12.276 12.672 21.264 1.164  -0.841 -0.248 CAV A1EAM 18 
A1EAM NAL N3  N  0 1 Y N N N N N 11.174 13.239 20.771 1.863  -1.938 0.167  NAL A1EAM 19 
A1EAM CAY C14 C  0 1 Y N N N N N 10.589 12.368 20.040 3.191  -1.562 0.273  CAY A1EAM 20 
A1EAM CAK C15 C  0 1 Y N N N N N 9.347  12.419 19.244 4.352  -2.224 0.646  CAK A1EAM 21 
A1EAM CAI C16 C  0 1 Y N N N N N 8.951  11.334 18.550 5.556  -1.550 0.654  CAI A1EAM 22 
A1EAM CAR C17 C  0 1 Y N N N N N 9.748  10.135 18.591 5.614  -0.211 0.291  CAR A1EAM 23 
A1EAM CLD CL1 CL 0 0 N N N N N N 9.264  8.666  17.684 7.138  0.620  0.308  CLD A1EAM 24 
A1EAM CAT C18 C  0 1 Y N N N N N 10.903 10.093 19.340 4.471  0.463  -0.082 CAT A1EAM 25 
A1EAM CLE CL2 CL 0 0 N N N N N N 11.858 8.625  19.382 4.554  2.137  -0.534 CLE A1EAM 26 
A1EAM CAZ C19 C  0 1 Y N N N N N 11.327 11.238 20.074 3.244  -0.207 -0.095 CAZ A1EAM 27 
A1EAM NAN N4  N  0 1 Y N N N N N 12.369 11.454 20.845 1.977  0.172  -0.406 NAN A1EAM 28 
A1EAM H1  H1  H  0 1 N N N N N N 18.426 17.706 21.731 -6.915 0.110  2.012  H1  A1EAM 29 
A1EAM H2  H2  H  0 1 N N N N N N 19.938 17.440 23.719 -8.370 -0.192 0.053  H2  A1EAM 30 
A1EAM H3  H3  H  0 1 N N N N N N 19.047 16.641 25.814 -7.461 0.066  -2.217 H3  A1EAM 31 
A1EAM H4  H4  H  0 1 N N N N N N 16.668 16.069 25.989 -5.084 0.625  -2.544 H4  A1EAM 32 
A1EAM H5  H5  H  0 1 N N N N N N 14.051 16.573 24.779 -2.988 1.991  -0.747 H5  A1EAM 33 
A1EAM H6  H6  H  0 1 N N N N N N 14.023 14.453 24.475 -2.638 -0.200 -2.014 H6  A1EAM 34 
A1EAM H7  H7  H  0 1 N N N N N N 16.155 14.208 22.695 -2.684 -1.218 0.848  H7  A1EAM 35 
A1EAM H8  H8  H  0 1 N N N N N N 16.497 14.020 25.228 -3.069 -2.569 -1.875 H8  A1EAM 36 
A1EAM H9  H9  H  0 1 N N N N N N 15.099 12.895 25.319 -3.431 -3.288 -0.288 H9  A1EAM 37 
A1EAM H10 H10 H  0 1 N N N N N N 16.584 12.413 24.430 -4.389 -1.910 -0.880 H10 A1EAM 38 
A1EAM H11 H11 H  0 1 N N N N N N 14.388 12.030 23.375 -0.931 -2.536 -1.076 H11 A1EAM 39 
A1EAM H12 H12 H  0 1 N N N N N N 10.862 14.174 20.942 1.497  -2.817 0.354  H12 A1EAM 40 
A1EAM H13 H13 H  0 1 N N N N N N 8.757  13.323 19.218 4.313  -3.265 0.929  H13 A1EAM 41 
A1EAM H14 H14 H  0 1 N N N N N N 8.042  11.363 17.967 6.458  -2.067 0.945  H14 A1EAM 42 
# 
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 
A1EAM CLD CAR SING N N 1  
A1EAM CAI CAR DOUB Y N 2  
A1EAM CAI CAK SING Y N 3  
A1EAM CAR CAT SING Y N 4  
A1EAM CAK CAY DOUB Y N 5  
A1EAM CAT CLE SING N N 6  
A1EAM CAT CAZ DOUB Y N 7  
A1EAM CAY CAZ SING Y N 8  
A1EAM CAY NAL SING Y N 9  
A1EAM CAZ NAN SING Y N 10 
A1EAM OAB CAP DOUB N N 11 
A1EAM NAL CAV SING Y N 12 
A1EAM NAN CAV DOUB Y N 13 
A1EAM CAV NBB SING N N 14 
A1EAM CAP OAO SING N N 15 
A1EAM CAP CAU SING N N 16 
A1EAM NBB NAM SING N N 17 
A1EAM NBB CAS SING N N 18 
A1EAM OAO CBA SING N N 19 
A1EAM OAC CAS DOUB N N 20 
A1EAM CAH CAU DOUB Y N 21 
A1EAM CAH CAF SING Y N 22 
A1EAM NAM CAQ SING N N 23 
A1EAM CAS CAX SING N N 24 
A1EAM CAU CAW SING Y N 25 
A1EAM CAQ CAX SING N N 26 
A1EAM CAQ CAA SING N N 27 
A1EAM CAX CBA SING N N 28 
A1EAM CAF CAG DOUB Y N 29 
A1EAM CBA CAW SING N N 30 
A1EAM CAW CAJ DOUB Y N 31 
A1EAM CAG CAJ SING Y N 32 
A1EAM CAH H1  SING N N 33 
A1EAM CAF H2  SING N N 34 
A1EAM CAG H3  SING N N 35 
A1EAM CAJ H4  SING N N 36 
A1EAM CBA H5  SING N N 37 
A1EAM CAX H6  SING N N 38 
A1EAM CAQ H7  SING N N 39 
A1EAM CAA H8  SING N N 40 
A1EAM CAA H9  SING N N 41 
A1EAM CAA H10 SING N N 42 
A1EAM NAM H11 SING N N 43 
A1EAM NAL H12 SING N N 44 
A1EAM CAK H13 SING N N 45 
A1EAM CAI H14 SING N N 46 
# 
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 
A1EAM InChI            InChI                1.06  "InChI=1S/C19H14Cl2N4O3/c1-8-13(16-9-4-2-3-5-10(9)18(27)28-16)17(26)25(24-8)19-22-12-7-6-11(20)14(21)15(12)23-19/h2-8,13,16,24H,1H3,(H,22,23)/t8-,13+,16-/m1/s1" 
A1EAM InChIKey         InChI                1.06  OTAABVRWUTVAFR-NQEWKILCSA-N                                                                                                                                      
A1EAM SMILES_CANONICAL CACTVS               3.385 "C[C@H]1NN(C(=O)[C@@H]1[C@@H]2OC(=O)c3ccccc23)c4[nH]c5ccc(Cl)c(Cl)c5n4"                                                                                          
A1EAM SMILES           CACTVS               3.385 "C[CH]1NN(C(=O)[CH]1[CH]2OC(=O)c3ccccc23)c4[nH]c5ccc(Cl)c(Cl)c5n4"                                                                                               
A1EAM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1[C@H](C(=O)N(N1)c2[nH]c3ccc(c(c3n2)Cl)Cl)[C@H]4c5ccccc5C(=O)O4"                                                                                         
A1EAM SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C(C(=O)N(N1)c2[nH]c3ccc(c(c3n2)Cl)Cl)C4c5ccccc5C(=O)O4"                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1EAM 
_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        "(4~{S},5~{R})-2-[4,5-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-5-methyl-4-[(1~{S})-3-oxidanylidene-1~{H}-2-benzofuran-1-yl]pyrazolidin-3-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EAM "Create component" 2024-08-10 PDBC 
A1EAM "Modify PCM"       2024-09-27 PDBE 
A1EAM "Initial release"  2025-06-04 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1EAM 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               CBA 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
