data_A1L40
# 
_chem_comp.id                                    A1L40 
_chem_comp.name                                  "(2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-oxidanylidene-propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H13 N2 O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-15 
_chem_comp.pdbx_modified_date                    2025-07-11 
_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                        332.203 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L40 
_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        9JXT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L40 OAN O1  O 0 1 N N N N N N -46.280 11.092 -17.975 -4.036 2.139  -1.120 OAN A1L40 1  
A1L40 PAL P1  P 0 1 N N N N N N -46.402 10.102 -16.778 -4.291 1.161  -0.038 PAL A1L40 2  
A1L40 OAO O2  O 0 1 N N N N N N -45.160 9.403  -16.398 -4.276 1.917  1.383  OAO A1L40 3  
A1L40 OAM O3  O 0 1 N N N N N N -47.511 9.147  -17.198 -5.729 0.473  -0.265 OAM A1L40 4  
A1L40 OAK O4  O 0 1 N N N N N N -46.964 10.906 -15.448 -3.146 0.030  -0.057 OAK A1L40 5  
A1L40 CAJ C1  C 0 1 N N N N N N -47.776 12.052 -15.697 -1.751 0.333  0.014  CAJ A1L40 6  
A1L40 CAH C2  C 0 1 Y N N N N N -47.769 12.837 -14.546 -0.956 -0.947 -0.026 CAH A1L40 7  
A1L40 CAG C3  C 0 1 Y N N N N N -48.915 12.731 -13.731 -1.596 -2.165 -0.124 CAG A1L40 8  
A1L40 NAF N1  N 0 1 Y N N N N N -49.039 13.480 -12.542 -0.912 -3.292 -0.161 NAF A1L40 9  
A1L40 CAE C4  C 0 1 Y N N N N N -48.056 14.327 -12.135 0.404  -3.315 -0.106 CAE A1L40 10 
A1L40 CAP C5  C 0 1 N N N N N N -48.240 15.087 -10.905 1.128  -4.636 -0.152 CAP A1L40 11 
A1L40 CAD C6  C 0 1 Y N N N N N -46.916 14.454 -12.975 1.133  -2.138 -0.007 CAD A1L40 12 
A1L40 OAI O5  O 0 1 N N N N N N -45.891 15.279 -12.607 2.488  -2.168 0.049  OAI A1L40 13 
A1L40 CAC C7  C 0 1 Y N N N N N -46.723 13.697 -14.166 0.442  -0.915 0.030  CAC A1L40 14 
A1L40 CAB C8  C 0 1 N N N N N N -45.560 13.940 -14.914 1.170  0.365  0.130  CAB A1L40 15 
A1L40 N   N2  N 0 1 N N N N N N -45.605 15.213 -15.578 2.462  0.372  0.181  N   A1L40 16 
A1L40 CA  C9  C 0 1 N N S N N N -44.519 15.772 -16.464 3.184  1.642  0.279  CA  A1L40 17 
A1L40 CAT C10 C 0 1 N N N N N N -44.297 17.314 -16.326 4.097  1.795  -0.910 CAT A1L40 18 
A1L40 OAV O6  O 0 1 N N N N N N -43.669 17.979 -17.243 4.140  0.931  -1.754 OAV A1L40 19 
A1L40 OAU O7  O 0 1 N N N N N N -44.731 17.787 -15.264 4.863  2.891  -1.032 OAU A1L40 20 
A1L40 C   C11 C 0 1 N N N N N N -44.838 15.481 -17.936 4.002  1.658  1.545  C   A1L40 21 
A1L40 O   O8  O 0 1 N N N N N N -45.999 15.682 -18.315 3.983  0.706  2.288  O   A1L40 22 
A1L40 H1  H1  H 0 1 N N N N N N -44.453 9.680  -16.969 -4.437 1.336  2.139  H1  A1L40 23 
A1L40 H2  H2  H 0 1 N N N N N N -47.834 9.394  -18.057 -6.468 1.096  -0.266 H2  A1L40 24 
A1L40 H3  H3  H 0 1 N N N N N N -47.367 12.624 -16.543 -1.472 0.961  -0.832 H3  A1L40 25 
A1L40 H4  H4  H 0 1 N N N N N N -48.804 11.739 -15.930 -1.541 0.862  0.944  H4  A1L40 26 
A1L40 H5  H5  H 0 1 N N N N N N -49.713 12.064 -14.023 -2.674 -2.197 -0.172 H5  A1L40 27 
A1L40 H6  H6  H 0 1 N N N N N N -49.217 14.840 -10.464 1.346  -4.895 -1.189 H6  A1L40 28 
A1L40 H7  H7  H 0 1 N N N N N N -47.441 14.832 -10.193 2.060  -4.560 0.407  H7  A1L40 29 
A1L40 H8  H8  H 0 1 N N N N N N -48.201 16.163 -11.130 0.501  -5.410 0.291  H8  A1L40 30 
A1L40 H9  H9  H 0 1 N N N N N N -46.122 15.733 -11.805 2.918  -2.125 -0.817 H9  A1L40 31 
A1L40 H10 H10 H 0 1 N N N N N N -44.730 13.252 -14.982 0.623  1.296  0.160  H10 A1L40 32 
A1L40 H14 H14 H 0 1 N N N N N N -43.572 15.272 -16.213 2.470  2.466  0.297  H14 A1L40 33 
A1L40 H15 H15 H 0 1 N N N N N N -44.532 18.715 -15.225 5.432  2.944  -1.812 H15 A1L40 34 
A1L40 H16 H16 H 0 1 N N N N N N -44.081 15.116 -18.614 4.604  2.521  1.788  H16 A1L40 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 
A1L40 O   C   DOUB N N 1  
A1L40 OAN PAL DOUB N N 2  
A1L40 C   CA  SING N N 3  
A1L40 OAV CAT DOUB N N 4  
A1L40 OAM PAL SING N N 5  
A1L40 PAL OAO SING N N 6  
A1L40 PAL OAK SING N N 7  
A1L40 CA  CAT SING N N 8  
A1L40 CA  N   SING N N 9  
A1L40 CAT OAU SING N N 10 
A1L40 CAJ OAK SING N N 11 
A1L40 CAJ CAH SING N N 12 
A1L40 N   CAB DOUB N N 13 
A1L40 CAB CAC SING N N 14 
A1L40 CAH CAC DOUB Y N 15 
A1L40 CAH CAG SING Y N 16 
A1L40 CAC CAD SING Y N 17 
A1L40 CAG NAF DOUB Y N 18 
A1L40 CAD OAI SING N N 19 
A1L40 CAD CAE DOUB Y N 20 
A1L40 NAF CAE SING Y N 21 
A1L40 CAE CAP SING N N 22 
A1L40 OAO H1  SING N N 23 
A1L40 OAM H2  SING N N 24 
A1L40 CAJ H3  SING N N 25 
A1L40 CAJ H4  SING N N 26 
A1L40 CAG H5  SING N N 27 
A1L40 CAP H6  SING N N 28 
A1L40 CAP H7  SING N N 29 
A1L40 CAP H8  SING N N 30 
A1L40 OAI H9  SING N N 31 
A1L40 CAB H10 SING N N 32 
A1L40 CA  H14 SING N N 33 
A1L40 OAU H15 SING N N 34 
A1L40 C   H16 SING N N 35 
# 
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 
A1L40 InChI            InChI                1.06  "InChI=1S/C11H13N2O8P/c1-6-10(15)8(3-13-9(4-14)11(16)17)7(2-12-6)5-21-22(18,19)20/h2-4,9,15H,5H2,1H3,(H,16,17)(H2,18,19,20)/b13-3+/t9-/m0/s1" 
A1L40 InChIKey         InChI                1.06  GAMDABAFAVQUPR-BIMOUXMDSA-N                                                                                                                   
A1L40 SMILES_CANONICAL CACTVS               3.385 "Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](C=O)C(O)=O)c1O"                                                                                             
A1L40 SMILES           CACTVS               3.385 "Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](C=O)C(O)=O)c1O"                                                                                               
A1L40 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](C=O)C(=O)O)O"                                                                                           
A1L40 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C=O)C(=O)O)O"                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1L40 
_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        "(2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-oxidanylidene-propanoic 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 
A1L40 "Create component" 2024-10-15 PDBJ 
A1L40 "Initial release"  2025-07-16 RCSB 
# 
