data_A1BDC
# 
_chem_comp.id                                    A1BDC 
_chem_comp.name                                  "(2E,3E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pent-3-enoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H17 N2 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-14 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        344.257 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BDC 
_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        9DS0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BDC OAL O1  O 0 1 N N N N N N -6.928 -21.269 -10.706 4.043  -2.148 -1.325 OAL A1BDC 1  
A1BDC PAK P1  P 0 1 N N N N N N -7.072 -20.688 -12.214 4.222  -1.288 0.024  PAK A1BDC 2  
A1BDC OAN O2  O 0 1 N N N N N N -8.043 -21.833 -12.829 3.941  -2.146 1.197  OAN A1BDC 3  
A1BDC OAM O3  O 0 1 N N N N N N -7.934 -19.456 -12.174 5.731  -0.735 0.113  OAM A1BDC 4  
A1BDC OAJ O4  O 0 1 N N N N N N -5.666 -20.547 -12.976 3.196  -0.047 0.010  OAJ A1BDC 5  
A1BDC CAI C1  C 0 1 N N N N N N -4.456 -20.213 -12.292 1.777  -0.210 0.041  CAI A1BDC 6  
A1BDC CAA C2  C 0 1 N N N N N N -3.439 -19.735 -13.306 1.115  1.143  0.016  CAA A1BDC 7  
A1BDC CAB C3  C 0 1 N N N N N N -2.485 -20.610 -13.677 1.864  2.270  -0.029 CAB A1BDC 8  
A1BDC NAC N1  N 0 1 N N N N N N -1.616 -20.285 -14.540 1.279  3.492  -0.051 NAC A1BDC 9  
A1BDC CAD C4  C 0 1 N N N N N N -1.555 -19.157 -15.117 -0.071 3.632  -0.029 CAD A1BDC 10 
A1BDC CAH C5  C 0 1 N N N N N N -0.479 -18.879 -16.132 -0.680 5.010  -0.049 CAH A1BDC 11 
A1BDC CAE C6  C 0 1 N N N N N N -2.498 -18.218 -14.831 -0.879 2.540  0.016  CAE A1BDC 12 
A1BDC OAG O5  O 0 1 N N N N N N -2.405 -17.016 -15.483 -2.230 2.684  0.038  OAG A1BDC 13 
A1BDC CAF C7  C 0 1 N N N N N N -3.456 -18.507 -13.907 -0.294 1.249  0.034  CAF A1BDC 14 
A1BDC CAO C8  C 0 1 N N N N N N -4.397 -17.574 -13.590 -1.104 0.092  0.081  CAO A1BDC 15 
A1BDC NAP N2  N 0 1 N N N N N N -4.445 -16.395 -14.075 -2.413 0.206  0.108  NAP A1BDC 16 
A1BDC CAQ C9  C 0 1 N N N N N N -5.132 -15.366 -13.769 -3.181 -0.888 0.052  CAQ A1BDC 17 
A1BDC CAR C10 C 0 1 N N N N N N -4.898 -14.198 -14.487 -4.584 -0.761 -0.036 CAR A1BDC 18 
A1BDC OAU O6  O 0 1 N N N N N N -3.859 -13.944 -15.299 -5.278 -1.753 -0.170 OAU A1BDC 19 
A1BDC OAT O7  O 0 1 N N N N N N -5.631 -13.218 -14.410 -5.157 0.461  0.030  OAT A1BDC 20 
A1BDC CAS C11 C 0 1 N N N N N N -6.050 -15.401 -12.801 -2.564 -2.222 0.082  CAS A1BDC 21 
A1BDC CAV C12 C 0 1 N N N N N N -7.362 -15.230 -12.945 -3.315 -3.307 -0.101 CAV A1BDC 22 
A1BDC CAW C13 C 0 1 N N N N N N -8.290 -15.277 -11.776 -2.717 -4.677 0.089  CAW A1BDC 23 
A1BDC H1  H1  H 0 1 N N N N N N -7.430 -22.072 -10.626 4.212  -1.648 -2.135 H1  A1BDC 24 
A1BDC H2  H2  H 0 1 N N N N N N -8.798 -19.663 -12.510 6.404  -1.430 0.126  H2  A1BDC 25 
A1BDC H3  H3  H 0 1 N N N N N N -4.069 -21.101 -11.770 1.458  -0.786 -0.827 H3  A1BDC 26 
A1BDC H4  H4  H 0 1 N N N N N N -4.653 -19.415 -11.561 1.492  -0.737 0.952  H4  A1BDC 27 
A1BDC H5  H5  H 0 1 N N N N N N -2.460 -21.596 -13.236 2.941  2.194  -0.047 H5  A1BDC 28 
A1BDC H6  H6  H 0 1 N N N N N N 0.179  -19.756 -16.219 -0.803 5.368  0.973  H6  A1BDC 29 
A1BDC H7  H7  H 0 1 N N N N N N -0.941 -18.670 -17.108 -0.024 5.689  -0.595 H7  A1BDC 30 
A1BDC H8  H8  H 0 1 N N N N N N 0.111  -18.008 -15.811 -1.652 4.971  -0.541 H8  A1BDC 31 
A1BDC H9  H9  H 0 1 N N N N N N -3.113 -16.448 -15.203 -2.528 3.604  0.018  H9  A1BDC 32 
A1BDC H10 H10 H 0 1 N N N N N N -5.158 -17.853 -12.876 -0.646 -0.887 0.095  H10 A1BDC 33 
A1BDC H12 H12 H 0 1 N N N N N N -5.281 -12.517 -14.947 -6.122 0.447  -0.039 H12 A1BDC 34 
A1BDC H13 H13 H 0 1 N N N N N N -5.692 -15.587 -11.799 -1.502 -2.322 0.251  H13 A1BDC 35 
A1BDC H14 H14 H 0 1 N N N N N N -7.765 -15.053 -13.931 -4.352 -3.205 -0.385 H14 A1BDC 36 
A1BDC H15 H15 H 0 1 N N N N N N -9.322 -15.112 -12.119 -1.887 -4.811 -0.605 H15 A1BDC 37 
A1BDC H16 H16 H 0 1 N N N N N N -8.218 -16.261 -11.290 -2.354 -4.777 1.112  H16 A1BDC 38 
A1BDC H17 H17 H 0 1 N N N N N N -8.013 -14.492 -11.057 -3.476 -5.435 -0.102 H17 A1BDC 39 
A1BDC H18 H18 H 0 1 N N N N N N -0.928 -20.968 -14.784 1.837  4.285  -0.083 H18 A1BDC 40 
# 
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 
A1BDC CAH CAD SING N N 1  
A1BDC OAG CAE SING N N 2  
A1BDC OAU CAR DOUB N N 3  
A1BDC CAD CAE DOUB N N 4  
A1BDC CAD NAC SING N N 5  
A1BDC CAE CAF SING N N 6  
A1BDC NAC CAB SING N N 7  
A1BDC CAR OAT SING N N 8  
A1BDC CAR CAQ SING N N 9  
A1BDC NAP CAQ DOUB N N 10 
A1BDC NAP CAO SING N N 11 
A1BDC CAF CAO DOUB N Z 12 
A1BDC CAF CAA SING N N 13 
A1BDC CAQ CAS SING N N 14 
A1BDC CAB CAA DOUB N N 15 
A1BDC CAA CAI SING N N 16 
A1BDC OAJ CAI SING N N 17 
A1BDC OAJ PAK SING N N 18 
A1BDC CAV CAS DOUB N E 19 
A1BDC CAV CAW SING N N 20 
A1BDC OAN PAK DOUB N N 21 
A1BDC PAK OAM SING N N 22 
A1BDC PAK OAL SING N N 23 
A1BDC OAL H1  SING N N 24 
A1BDC OAM H2  SING N N 25 
A1BDC CAI H3  SING N N 26 
A1BDC CAI H4  SING N N 27 
A1BDC CAB H5  SING N N 28 
A1BDC CAH H6  SING N N 29 
A1BDC CAH H7  SING N N 30 
A1BDC CAH H8  SING N N 31 
A1BDC OAG H9  SING N N 32 
A1BDC CAO H10 SING N N 33 
A1BDC OAT H12 SING N N 34 
A1BDC CAS H13 SING N N 35 
A1BDC CAV H14 SING N N 36 
A1BDC CAW H15 SING N N 37 
A1BDC CAW H16 SING N N 38 
A1BDC CAW H17 SING N N 39 
A1BDC NAC H18 SING N N 40 
# 
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 
A1BDC SMILES           ACDLabs              14.52   "O=C(O)C(\C=C\C)=N\C=C1/C(O)=C(C)NC=C1COP(=O)(O)O"                                                                                                     
A1BDC InChI            InChI                1.06    "InChI=1S/C13H17N2O7P/c1-3-4-11(13(17)18)15-6-10-9(7-22-23(19,20)21)5-14-8(2)12(10)16/h3-6,14,16H,7H2,1-2H3,(H,17,18)(H2,19,20,21)/b4-3+,10-6-,15-11+" 
A1BDC InChIKey         InChI                1.06    FKDLHLZQTNPLRB-ZMCOGPLKSA-N                                                                                                                            
A1BDC SMILES_CANONICAL CACTVS               3.385   "C\C=C\C(=N/C=C/1C(=C(C)NC=C/1CO[P](O)(O)=O)O)C(O)=O"                                                                                                  
A1BDC SMILES           CACTVS               3.385   "CC=CC(=NC=C1C(=C(C)NC=C1CO[P](O)(O)=O)O)C(O)=O"                                                                                                       
A1BDC SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C/C=C/C(=N\C=C/1\C(=CNC(=C1O)C)COP(=O)(O)O)/C(=O)O"                                                                                                   
A1BDC SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC=CC(=NC=C1C(=CNC(=C1O)C)COP(=O)(O)O)C(=O)O"                                                                                                         
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1BDC "SYSTEMATIC NAME" ACDLabs              14.52   "(2E,3E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pent-3-enoic acid"         
A1BDC "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(~{E},2~{E})-2-[(~{Z})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)-1~{H}-pyridin-4-ylidene]methyl]iminopent-3-enoic 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 
A1BDC "Create component" 2024-10-14 RCSB 
A1BDC "Initial release"  2025-10-22 RCSB 
# 
