data_A1A8V
# 
_chem_comp.id                                    A1A8V 
_chem_comp.name                                  "(2Z)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]butanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 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                     2024-09-21 
_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                        332.246 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A8V 
_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        9DOS 
_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 
A1A8V C01 C1  C 0 1 N N N N N N -14.756 15.818 -12.713 1.686  4.421  -0.632 C01 A1A8V 1  
A1A8V C02 C2  C 0 1 Y N N N N N -14.560 14.506 -13.420 0.838  3.201  -0.376 C02 A1A8V 2  
A1A8V C04 C3  C 0 1 Y N N N N N -14.017 13.200 -15.464 -1.241 2.209  -0.390 C04 A1A8V 3  
A1A8V C05 C4  C 0 1 Y N N N N N -14.175 12.014 -14.837 -0.724 1.019  0.085  C05 A1A8V 4  
A1A8V C06 C5  C 0 1 N N N N N N -13.971 10.770 -15.679 -1.628 -0.163 0.326  C06 A1A8V 5  
A1A8V C12 C6  C 0 1 Y N N N N N -14.573 12.023 -13.377 0.636  0.923  0.333  C12 A1A8V 6  
A1A8V C13 C7  C 0 1 N N N N N N -14.790 10.982 -12.520 1.238  -0.357 0.852  C13 A1A8V 7  
A1A8V C25 C8  C 0 1 N N N N N N -15.125 8.654  -11.728 2.869  -1.519 -0.433 C25 A1A8V 8  
A1A8V C26 C9  C 0 1 N N N N N N -15.049 7.177  -12.022 3.302  -2.275 -1.663 C26 A1A8V 9  
A1A8V C27 C10 C 0 1 N N N N N N -13.875 6.954  -12.952 3.095  -3.774 -1.439 C27 A1A8V 10 
A1A8V C28 C11 C 0 1 N N N N N N -15.611 8.965  -10.354 3.868  -1.143 0.596  C28 A1A8V 11 
A1A8V C31 C12 C 0 1 Y N N N N N -14.742 13.362 -12.750 1.431  2.041  0.101  C31 A1A8V 12 
A1A8V N03 N1  N 0 1 Y N N N N N -14.194 14.461 -14.803 -0.459 3.250  -0.604 N03 A1A8V 13 
A1A8V N24 N2  N 0 1 N N N N N N -14.774 9.550  -12.643 1.639  -1.201 -0.277 N24 A1A8V 14 
A1A8V O07 O1  O 0 1 N N N N N N -15.046 10.797 -16.600 -2.972 0.190  -0.009 O07 A1A8V 15 
A1A8V O09 O2  O 0 1 N N N N N N -13.716 9.099  -18.341 -4.007 -2.054 -0.906 O09 A1A8V 16 
A1A8V O10 O3  O 0 1 N N N N N N -16.427 9.445  -18.582 -4.261 -1.362 1.508  O10 A1A8V 17 
A1A8V O11 O4  O 0 1 N N N N N N -15.374 8.188  -16.516 -5.581 -0.067 -0.210 O11 A1A8V 18 
A1A8V O29 O5  O 0 1 N N N N N N -15.984 7.911  -9.518  4.044  -1.923 1.679  O29 A1A8V 19 
A1A8V O30 O6  O 0 1 N N N N N N -15.701 10.136 -9.903  4.527  -0.133 0.462  O30 A1A8V 20 
A1A8V O32 O7  O 0 1 N N N N N N -15.103 13.403 -11.412 2.768  1.998  0.339  O32 A1A8V 21 
A1A8V P08 P1  P 0 1 N N N N N N -15.152 9.340  -17.475 -4.206 -0.835 0.126  P08 A1A8V 22 
A1A8V H1  H1  H 0 1 N N N N N N -14.576 16.645 -13.416 2.052  4.400  -1.658 H1  A1A8V 23 
A1A8V H2  H2  H 0 1 N N N N N N -15.786 15.879 -12.332 1.087  5.319  -0.478 H2  A1A8V 24 
A1A8V H3  H3  H 0 1 N N N N N N -14.050 15.891 -11.873 2.532  4.426  0.056  H3  A1A8V 25 
A1A8V H4  H4  H 0 1 N N N N N N -13.745 13.199 -16.509 -2.300 2.290  -0.585 H4  A1A8V 26 
A1A8V H5  H5  H 0 1 N N N N N N -14.014 9.865  -15.055 -1.306 -0.999 -0.295 H5  A1A8V 27 
A1A8V H6  H6  H 0 1 N N N N N N -13.005 10.808 -16.204 -1.579 -0.450 1.376  H6  A1A8V 28 
A1A8V H7  H7  H 0 1 N N N N N N -14.057 11.167 -11.721 2.111  -0.127 1.462  H7  A1A8V 29 
A1A8V H8  H8  H 0 1 N N N N N N -15.803 11.184 -12.142 0.501  -0.886 1.457  H8  A1A8V 30 
A1A8V H9  H9  H 0 1 N N N N N N -15.979 6.843  -12.505 2.708  -1.949 -2.517 H9  A1A8V 31 
A1A8V H10 H10 H 0 1 N N N N N N -14.899 6.616  -11.088 4.356  -2.079 -1.858 H10 A1A8V 32 
A1A8V H11 H11 H 0 1 N N N N N N -13.791 5.883  -13.187 3.408  -4.321 -2.329 H11 A1A8V 33 
A1A8V H12 H12 H 0 1 N N N N N N -14.030 7.522  -13.881 3.689  -4.099 -0.585 H12 A1A8V 34 
A1A8V H13 H13 H 0 1 N N N N N N -12.950 7.296  -12.464 2.040  -3.970 -1.244 H13 A1A8V 35 
A1A8V H14 H14 H 0 1 N N N N N N -13.908 9.070  -19.271 -3.963 -1.782 -1.833 H14 A1A8V 36 
A1A8V H15 H15 H 0 1 N N N N N N -16.190 7.751  -16.729 -6.368 -0.624 -0.148 H15 A1A8V 37 
A1A8V H16 H16 H 0 1 N N N N N N -16.268 8.256  -8.680  4.707  -1.638 2.323  H16 A1A8V 38 
A1A8V H17 H17 H 0 1 N N N N N N -15.193 12.517 -11.081 3.016  2.256  1.237  H17 A1A8V 39 
# 
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 
A1A8V O10 P08 DOUB N N 1  
A1A8V O09 P08 SING N N 2  
A1A8V P08 O07 SING N N 3  
A1A8V P08 O11 SING N N 4  
A1A8V O07 C06 SING N N 5  
A1A8V C06 C05 SING N N 6  
A1A8V C04 C05 DOUB Y N 7  
A1A8V C04 N03 SING Y N 8  
A1A8V C05 C12 SING Y N 9  
A1A8V N03 C02 DOUB Y N 10 
A1A8V C02 C31 SING Y N 11 
A1A8V C02 C01 SING N N 12 
A1A8V C12 C31 DOUB Y N 13 
A1A8V C12 C13 SING N N 14 
A1A8V C27 C26 SING N N 15 
A1A8V C31 O32 SING N N 16 
A1A8V N24 C13 SING N N 17 
A1A8V N24 C25 DOUB N N 18 
A1A8V C26 C25 SING N N 19 
A1A8V C25 C28 SING N N 20 
A1A8V C28 O30 DOUB N N 21 
A1A8V C28 O29 SING N N 22 
A1A8V C01 H1  SING N N 23 
A1A8V C01 H2  SING N N 24 
A1A8V C01 H3  SING N N 25 
A1A8V C04 H4  SING N N 26 
A1A8V C06 H5  SING N N 27 
A1A8V C06 H6  SING N N 28 
A1A8V C13 H7  SING N N 29 
A1A8V C13 H8  SING N N 30 
A1A8V C26 H9  SING N N 31 
A1A8V C26 H10 SING N N 32 
A1A8V C27 H11 SING N N 33 
A1A8V C27 H12 SING N N 34 
A1A8V C27 H13 SING N N 35 
A1A8V O09 H14 SING N N 36 
A1A8V O11 H15 SING N N 37 
A1A8V O29 H16 SING N N 38 
A1A8V O32 H17 SING N N 39 
# 
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 
A1A8V SMILES           ACDLabs              14.52 "Oc1c(C\N=C(\CC)C(=O)O)c(cnc1C)COP(=O)(O)O"                                                                                            
A1A8V InChI            InChI                1.06  "InChI=1S/C12H17N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h4,15H,3,5-6H2,1-2H3,(H,16,17)(H2,18,19,20)/b14-10-" 
A1A8V InChIKey         InChI                1.06  MCYPVVOCEWZTOC-UVTDQMKNSA-N                                                                                                            
A1A8V SMILES_CANONICAL CACTVS               3.385 "CCC(=NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O"                                                                                            
A1A8V SMILES           CACTVS               3.385 "CCC(=NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O"                                                                                            
A1A8V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC/C(=N/Cc1c(cnc(c1O)C)COP(=O)(O)O)/C(=O)O"                                                                                           
A1A8V SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=NCc1c(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 
A1A8V "SYSTEMATIC NAME" ACDLabs              14.52 "(2Z)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]butanoic acid" 
A1A8V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{Z})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]butanoic 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 
A1A8V "Create component" 2024-09-21 RCSB 
A1A8V "Initial release"  2025-10-22 RCSB 
# 
