data_A1BC7
# 
_chem_comp.id                                    A1BC7 
_chem_comp.name                                  "(2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}but-3-enoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H15 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                        330.230 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BC7 
_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        9DRI 
_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 
A1BC7 C10 C1  C 0 1 N N N N N N 28.553 -14.417 21.879 1.206  4.721  0.010  C10 A1BC7 1  
A1BC7 C15 C2  C 0 1 N N N N N N 22.941 -13.467 20.988 -1.693 -0.268 -0.000 C15 A1BC7 2  
A1BC7 C21 C3  C 0 1 N N N N N N 26.180 -15.401 15.497 4.596  -1.366 -0.062 C21 A1BC7 3  
A1BC7 C01 C4  C 0 1 N N N N N N 22.411 -14.304 16.462 3.126  -3.798 0.072  C01 A1BC7 4  
A1BC7 C02 C5  C 0 1 N N N N N N 23.721 -14.512 15.729 2.457  -2.648 0.021  C02 A1BC7 5  
A1BC7 C03 C6  C 0 1 N N N N N N 25.027 -14.958 16.358 3.188  -1.372 0.020  C03 A1BC7 6  
A1BC7 C05 C7  C 0 1 N N N N N N 24.580 -14.467 18.844 1.202  -0.217 0.070  C05 A1BC7 7  
A1BC7 C06 C8  C 0 1 N N N N N N 25.200 -14.211 20.199 0.496  1.007  0.041  C06 A1BC7 8  
A1BC7 C07 C9  C 0 1 N N N N N N 26.524 -14.434 20.419 1.190  2.242  0.040  C07 A1BC7 9  
A1BC7 C09 C10 C 0 1 N N N N N N 27.076 -14.176 21.644 0.480  3.400  0.012  C09 A1BC7 10 
A1BC7 C12 C11 C 0 1 N N N N N N 24.998 -13.494 22.431 -1.565 2.211  -0.020 C12 A1BC7 11 
A1BC7 C14 C12 C 0 1 N N N N N N 24.434 -13.729 21.191 -0.916 1.023  0.007  C14 A1BC7 12 
A1BC7 N04 N1  N 0 1 N N N N N N 25.435 -14.547 17.685 2.517  -0.217 0.096  N04 A1BC7 13 
A1BC7 N11 N2  N 0 1 N N N N N N 26.314 -13.719 22.634 -0.877 3.378  -0.014 N11 A1BC7 14 
A1BC7 O08 O1  O 0 1 N N N N N N 27.383 -14.917 19.441 2.549  2.268  0.067  O08 A1BC7 15 
A1BC7 O16 O2  O 0 1 N N N N N N 22.288 -14.711 21.151 -3.092 0.017  -0.036 O16 A1BC7 16 
A1BC7 O18 O3  O 0 1 N N N N N N 20.038 -13.420 20.872 -4.174 -1.950 1.332  O18 A1BC7 17 
A1BC7 O19 O4  O 0 1 N N N N N N 20.076 -15.877 21.311 -5.672 -0.454 -0.227 O19 A1BC7 18 
A1BC7 O20 O5  O 0 1 N N N N N N 20.800 -15.060 19.103 -3.969 -2.054 -1.182 O20 A1BC7 19 
A1BC7 O22 O6  O 0 1 N N N N N N 25.942 -15.781 14.313 5.212  -2.417 -0.047 O22 A1BC7 20 
A1BC7 O23 O7  O 0 1 N N N N N N 27.339 -15.379 15.993 5.263  -0.194 -0.155 O23 A1BC7 21 
A1BC7 P17 P1  P 0 1 N N N N N N 20.737 -14.724 20.586 -4.221 -1.130 -0.053 P17 A1BC7 22 
A1BC7 H1  H1  H 0 1 N N N N N N 28.808 -14.153 22.916 1.401  5.027  -1.018 H1  A1BC7 23 
A1BC7 H2  H2  H 0 1 N N N N N N 28.784 -15.478 21.703 0.590  5.474  0.503  H2  A1BC7 24 
A1BC7 H3  H3  H 0 1 N N N N N N 29.140 -13.795 21.188 2.150  4.617  0.544  H3  A1BC7 25 
A1BC7 H4  H4  H 0 1 N N N N N N 22.759 -13.072 19.978 -1.418 -0.853 -0.878 H4  A1BC7 26 
A1BC7 H5  H5  H 0 1 N N N N N N 22.577 -12.746 21.735 -1.461 -0.836 0.901  H5  A1BC7 27 
A1BC7 H6  H6  H 0 1 N N N N N N 22.355 -14.476 17.527 2.600  -4.734 -0.043 H6  A1BC7 28 
A1BC7 H7  H7  H 0 1 N N N N N N 21.534 -13.983 15.920 4.195  -3.795 0.229  H7  A1BC7 29 
A1BC7 H9  H9  H 0 1 N N N N N N 23.725 -14.326 14.665 1.378  -2.652 -0.019 H9  A1BC7 30 
A1BC7 H12 H12 H 0 1 N N N N N N 23.511 -14.588 18.745 0.662  -1.152 0.070  H12 A1BC7 31 
A1BC7 H13 H13 H 0 1 N N N N N N 24.384 -13.129 23.241 -2.645 2.228  -0.041 H13 A1BC7 32 
A1BC7 H14 H14 H 0 1 N N N N N N 28.258 -15.000 19.801 2.925  3.159  0.064  H14 A1BC7 33 
A1BC7 H15 H15 H 0 1 N N N N N N 19.753 -13.027 20.055 -4.331 -1.407 2.116  H15 A1BC7 34 
A1BC7 H16 H16 H 0 1 N N N N N N 19.846 -16.555 20.686 -6.402 -1.088 -0.245 H16 A1BC7 35 
A1BC7 H17 H17 H 0 1 N N N N N N 27.966 -15.684 15.348 6.223  -0.291 -0.206 H17 A1BC7 36 
A1BC7 H8  H8  H 0 1 N N N N N N 26.717 -13.541 23.532 -1.365 4.216  -0.034 H8  A1BC7 37 
# 
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 
A1BC7 O22 C21 DOUB N N 1  
A1BC7 C21 O23 SING N N 2  
A1BC7 C21 C03 SING N N 3  
A1BC7 C02 C03 SING N N 4  
A1BC7 C02 C01 DOUB N N 5  
A1BC7 C03 N04 DOUB N N 6  
A1BC7 N04 C05 SING N N 7  
A1BC7 C05 C06 DOUB N Z 8  
A1BC7 O20 P17 DOUB N N 9  
A1BC7 O08 C07 SING N N 10 
A1BC7 C06 C07 SING N N 11 
A1BC7 C06 C14 SING N N 12 
A1BC7 C07 C09 DOUB N N 13 
A1BC7 P17 O18 SING N N 14 
A1BC7 P17 O16 SING N N 15 
A1BC7 P17 O19 SING N N 16 
A1BC7 C15 O16 SING N N 17 
A1BC7 C15 C14 SING N N 18 
A1BC7 C14 C12 DOUB N N 19 
A1BC7 C09 C10 SING N N 20 
A1BC7 C09 N11 SING N N 21 
A1BC7 C12 N11 SING N N 22 
A1BC7 C10 H1  SING N N 23 
A1BC7 C10 H2  SING N N 24 
A1BC7 C10 H3  SING N N 25 
A1BC7 C15 H4  SING N N 26 
A1BC7 C15 H5  SING N N 27 
A1BC7 C01 H6  SING N N 28 
A1BC7 C01 H7  SING N N 29 
A1BC7 C02 H9  SING N N 30 
A1BC7 C05 H12 SING N N 31 
A1BC7 C12 H13 SING N N 32 
A1BC7 O08 H14 SING N N 33 
A1BC7 O18 H15 SING N N 34 
A1BC7 O19 H16 SING N N 35 
A1BC7 O23 H17 SING N N 36 
A1BC7 N11 H8  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 
A1BC7 SMILES           ACDLabs              14.52   "O=C(O)C(\C=C)=N\C=C1/C(O)=C(C)NC=C1COP(=O)(O)O"                                                                                             
A1BC7 InChI            InChI                1.06    "InChI=1S/C12H15N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h3-5,13,15H,1,6H2,2H3,(H,16,17)(H2,18,19,20)/b9-5-,14-10+" 
A1BC7 InChIKey         InChI                1.06    LEPXTPTVSFKGPT-HMHNAJCMSA-N                                                                                                                  
A1BC7 SMILES_CANONICAL CACTVS               3.385   "CC1=C(O)\C(=C/N=C(C=C)C(O)=O)C(=CN1)CO[P](O)(O)=O"                                                                                          
A1BC7 SMILES           CACTVS               3.385   "CC1=C(O)C(=CN=C(C=C)C(O)=O)C(=CN1)CO[P](O)(O)=O"                                                                                            
A1BC7 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC1=C(/C(=C\N=C(/C=C)\C(=O)O)/C(=CN1)COP(=O)(O)O)O"                                                                                         
A1BC7 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1=C(C(=CN=C(C=C)C(=O)O)C(=CN1)COP(=O)(O)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 
A1BC7 "SYSTEMATIC NAME" ACDLabs              14.52   "(2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}but-3-enoic acid"       
A1BC7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{E})-2-[(~{Z})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)-1~{H}-pyridin-4-ylidene]methyl]iminobut-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 
A1BC7 "Create component" 2024-10-14 RCSB 
A1BC7 "Initial release"  2025-10-22 RCSB 
# 
