data_A1L4Z
# 
_chem_comp.id                                    A1L4Z 
_chem_comp.name                                  "2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanedioic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H13 N2 O9 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                        348.203 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L4Z 
_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        9JX7 
_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 
A1L4Z OAN O1  O 0 1 N N N N N N 32.820 -34.643 -39.691 4.135  2.267  -1.184 OAN A1L4Z 1  
A1L4Z PAL P1  P 0 1 N N N N N N 31.867 -35.094 -38.555 4.421  1.377  -0.037 PAL A1L4Z 2  
A1L4Z OAO O2  O 0 1 N N N N N N 30.416 -34.574 -38.909 5.915  0.792  -0.171 OAO A1L4Z 3  
A1L4Z OAM O3  O 0 1 N N N N N N 31.918 -36.508 -38.088 4.292  2.210  1.335  OAM A1L4Z 4  
A1L4Z OAK O4  O 0 1 N N N N N N 32.283 -34.237 -37.131 3.366  0.160  -0.026 OAK A1L4Z 5  
A1L4Z CAJ C1  C 0 1 N N N N N N 32.680 -32.852 -37.440 1.951  0.356  -0.022 CAJ A1L4Z 6  
A1L4Z CAH C2  C 0 1 Y N N N N N 33.421 -32.437 -36.153 1.258  -0.982 -0.012 CAH A1L4Z 7  
A1L4Z CAG C3  C 0 1 Y N N N N N 32.819 -31.555 -35.283 1.992  -2.150 -0.002 CAG A1L4Z 8  
A1L4Z NAF N1  N 0 1 Y N N N N N 33.442 -31.096 -34.128 1.398  -3.327 0.007  NAF A1L4Z 9  
A1L4Z CAE C4  C 0 1 Y N N N N N 34.641 -31.562 -33.753 0.087  -3.451 0.007  CAE A1L4Z 10 
A1L4Z CAP C5  C 0 1 N N N N N N 35.284 -31.065 -32.545 -0.532 -4.825 0.018  CAP A1L4Z 11 
A1L4Z CAD C6  C 0 1 Y N N N N N 35.303 -32.413 -34.655 -0.732 -2.331 -0.002 CAD A1L4Z 12 
A1L4Z OAI O5  O 0 1 N N N N N N 36.489 -32.939 -34.304 -2.083 -2.463 -0.000 OAI A1L4Z 13 
A1L4Z CAC C7  C 0 1 Y N N N N N 34.688 -32.904 -35.840 -0.139 -1.057 -0.007 CAC A1L4Z 14 
A1L4Z CAB C8  C 0 1 N N N N N N 35.498 -33.778 -36.670 -0.966 0.165  -0.011 CAB A1L4Z 15 
A1L4Z N   N2  N 0 1 N N N N N N 36.750 -33.099 -37.159 -2.256 0.074  -0.005 N   A1L4Z 16 
A1L4Z CA  C9  C 0 1 N N N N N N 37.695 -33.825 -38.044 -3.076 1.287  -0.009 CA  A1L4Z 17 
A1L4Z CAU C10 C 0 1 N N N N N N 39.199 -33.360 -37.816 -3.951 1.299  -1.237 CAU A1L4Z 18 
A1L4Z OAW O6  O 0 1 N N N N N N 40.054 -33.611 -38.721 -3.894 0.387  -2.027 OAW A1L4Z 19 
A1L4Z OAV O7  O 0 1 N N N N N N 39.387 -32.627 -36.805 -4.792 2.322  -1.452 OAV A1L4Z 20 
A1L4Z C   C11 C 0 1 N N N N N N 37.386 -33.627 -39.548 -3.942 1.313  1.224  C   A1L4Z 21 
A1L4Z OXT O8  O 0 1 N N N N N N 38.076 -34.427 -40.333 -3.880 0.410  2.024  OXT A1L4Z 22 
A1L4Z O   O9  O 0 1 N N N N N N 36.889 -32.494 -39.895 -4.782 2.338  1.434  O   A1L4Z 23 
A1L4Z H1  H1  H 0 1 N N N N N N 30.441 -34.102 -39.733 6.603  1.470  -0.184 H1  A1L4Z 24 
A1L4Z H2  H2  H 0 1 N N N N N N 32.575 -36.982 -38.583 4.467  1.689  2.130  H2  A1L4Z 25 
A1L4Z H3  H3  H 0 1 N N N N N N 33.346 -32.813 -38.315 1.665  0.920  0.866  H3  A1L4Z 26 
A1L4Z H4  H4  H 0 1 N N N N N N 31.801 -32.215 -37.619 1.659  0.910  -0.914 H4  A1L4Z 27 
A1L4Z H5  H5  H 0 1 N N N N N N 31.822 -31.206 -35.507 3.071  -2.099 -0.003 H5  A1L4Z 28 
A1L4Z H6  H6  H 0 1 N N N N N N 34.639 -30.312 -32.069 -0.681 -5.148 1.049  H6  A1L4Z 29 
A1L4Z H7  H7  H 0 1 N N N N N N 35.449 -31.900 -31.848 -1.492 -4.795 -0.496 H7  A1L4Z 30 
A1L4Z H8  H8  H 0 1 N N N N N N 36.250 -30.608 -32.805 0.131  -5.525 -0.489 H8  A1L4Z 31 
A1L4Z H9  H9  H 0 1 N N N N N N 36.792 -32.531 -33.502 -2.474 -2.494 0.884  H9  A1L4Z 32 
A1L4Z H10 H10 H 0 1 N N N N N N 35.233 -34.797 -36.909 -0.494 1.137  -0.018 H10 A1L4Z 33 
A1L4Z H14 H14 H 0 1 N N N N N N 37.640 -34.901 -37.821 -2.429 2.164  -0.017 H14 A1L4Z 34 
A1L4Z H15 H15 H 0 1 N N N N N N 40.274 -32.286 -36.821 -5.333 2.285  -2.253 H15 A1L4Z 35 
A1L4Z H16 H16 H 0 1 N N N N N N 37.096 -32.322 -40.806 -5.317 2.310  2.239  H16 A1L4Z 36 
# 
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 
A1L4Z OXT C   DOUB N N 1  
A1L4Z O   C   SING N N 2  
A1L4Z OAN PAL DOUB N N 3  
A1L4Z C   CA  SING N N 4  
A1L4Z OAO PAL SING N N 5  
A1L4Z OAW CAU DOUB N N 6  
A1L4Z PAL OAM SING N N 7  
A1L4Z PAL OAK SING N N 8  
A1L4Z CA  CAU SING N N 9  
A1L4Z CA  N   SING N N 10 
A1L4Z CAU OAV SING N N 11 
A1L4Z CAJ OAK SING N N 12 
A1L4Z CAJ CAH SING N N 13 
A1L4Z N   CAB DOUB N N 14 
A1L4Z CAB CAC SING N N 15 
A1L4Z CAH CAC DOUB Y N 16 
A1L4Z CAH CAG SING Y N 17 
A1L4Z CAC CAD SING Y N 18 
A1L4Z CAG NAF DOUB Y N 19 
A1L4Z CAD OAI SING N N 20 
A1L4Z CAD CAE DOUB Y N 21 
A1L4Z NAF CAE SING Y N 22 
A1L4Z CAE CAP SING N N 23 
A1L4Z OAO H1  SING N N 24 
A1L4Z OAM H2  SING N N 25 
A1L4Z CAJ H3  SING N N 26 
A1L4Z CAJ H4  SING N N 27 
A1L4Z CAG H5  SING N N 28 
A1L4Z CAP H6  SING N N 29 
A1L4Z CAP H7  SING N N 30 
A1L4Z CAP H8  SING N N 31 
A1L4Z OAI H9  SING N N 32 
A1L4Z CAB H10 SING N N 33 
A1L4Z CA  H14 SING N N 34 
A1L4Z OAV H15 SING N N 35 
A1L4Z O   H16 SING N N 36 
# 
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 
A1L4Z InChI            InChI                1.06  "InChI=1S/C11H13N2O9P/c1-5-9(14)7(3-13-8(10(15)16)11(17)18)6(2-12-5)4-22-23(19,20)21/h2-3,8,14H,4H2,1H3,(H,15,16)(H,17,18)(H2,19,20,21)/b13-3+" 
A1L4Z InChIKey         InChI                1.06  NZWIGLKAYRQNJI-QLKAYGNNSA-N                                                                                                                     
A1L4Z SMILES_CANONICAL CACTVS               3.385 "Cc1ncc(CO[P](O)(O)=O)c(C=NC(C(O)=O)C(O)=O)c1O"                                                                                                 
A1L4Z SMILES           CACTVS               3.385 "Cc1ncc(CO[P](O)(O)=O)c(C=NC(C(O)=O)C(O)=O)c1O"                                                                                                 
A1L4Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C(C(=O)O)C(=O)O)O"                                                                                               
A1L4Z SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C(=O)O)C(=O)O)O"                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1L4Z 
_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-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanedioic 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 
A1L4Z "Create component" 2024-10-15 PDBJ 
A1L4Z "Initial release"  2025-07-16 RCSB 
# 
