data_A1AQW
# 
_chem_comp.id                                    A1AQW 
_chem_comp.name                                  "(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)glycine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 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                     2024-05-07 
_chem_comp.pdbx_modified_date                    2024-08-23 
_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                        304.193 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AQW 
_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        9BOX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AQW NZ  N1  N 0 1 N N N N N N 39.167 20.310 14.762 -2.776 -0.599 -0.651 NZ  A1AQW 1  
A1AQW CA  C1  C 0 1 N N N N N N 39.122 20.489 16.202 -3.402 -1.896 -0.921 CA  A1AQW 2  
A1AQW C   C2  C 0 1 N N N N N N 40.522 20.396 16.856 -4.291 -2.275 0.235  C   A1AQW 3  
A1AQW O   O1  O 0 1 N N N N N N 40.574 20.495 18.098 -4.971 -3.432 0.207  O   A1AQW 4  
A1AQW OXT O2  O 0 1 N N N N N N 41.467 20.230 16.069 -4.392 -1.538 1.186  OXT A1AQW 5  
A1AQW C2  C3  C 0 1 Y N N N N N 39.633 20.035 10.506 -1.000 3.163  0.128  C2  A1AQW 6  
A1AQW C2A C4  C 0 1 N N N N N N 40.935 19.963 9.796  -1.813 4.427  0.239  C2A A1AQW 7  
A1AQW C3  C5  C 0 1 Y N N N N N 39.580 20.237 11.937 -1.638 1.957  -0.128 C3  A1AQW 8  
A1AQW C4  C6  C 0 1 Y N N N N N 38.269 20.295 12.534 -0.865 0.789  -0.228 C4  A1AQW 9  
A1AQW C4A C7  C 0 1 N N N N N N 38.168 20.486 13.949 -1.495 -0.517 -0.501 C4A A1AQW 10 
A1AQW C5  C8  C 0 1 Y N N N N N 37.094 20.160 11.733 0.521  0.900  -0.063 C5  A1AQW 11 
A1AQW C5A C9  C 0 1 N N N N N N 35.700 20.193 12.313 1.402  -0.318 -0.159 C5A A1AQW 12 
A1AQW C6  C10 C 0 1 Y N N N N N 37.242 19.968 10.385 1.068  2.141  0.190  C6  A1AQW 13 
A1AQW N1  N2  N 0 1 Y N N N N N 38.492 19.920 9.846  0.308  3.216  0.272  N1  A1AQW 14 
A1AQW O3  O3  O 0 1 N N N N N N 40.661 20.345 12.579 -2.986 1.908  -0.280 O3  A1AQW 15 
A1AQW OP1 O4  O 0 1 N N N N N N 32.912 20.607 13.058 3.960  -1.730 -1.270 OP1 A1AQW 16 
A1AQW OP2 O5  O 0 1 N N N N N N 34.513 21.068 15.017 3.831  -2.028 1.233  OP2 A1AQW 17 
A1AQW OP3 O6  O 0 1 N N N N N N 33.514 23.032 13.668 5.379  -0.199 0.150  OP3 A1AQW 18 
A1AQW OP4 O7  O 0 1 N N N N N N 35.306 21.488 12.687 2.765  0.062  0.046  OP4 A1AQW 19 
A1AQW P   P1  P 0 1 N N N N N N 33.924 21.560 13.698 3.983  -0.990 0.011  P   A1AQW 20 
A1AQW H1  H1  H 0 1 N N N N N N 38.696 21.479 16.421 -3.997 -1.829 -1.832 H1  A1AQW 21 
A1AQW H2  H2  H 0 1 N N N N N N 38.478 19.709 16.634 -2.628 -2.653 -1.048 H2  A1AQW 22 
A1AQW H3  H3  H 0 1 N N N N N N 41.477 20.424 18.384 -5.529 -3.632 0.971  H3  A1AQW 23 
A1AQW H4  H4  H 0 1 N N N N N N 40.759 19.810 8.721  -2.118 4.574  1.275  H4  A1AQW 24 
A1AQW H5  H5  H 0 1 N N N N N N 41.487 20.902 9.947  -1.212 5.275  -0.087 H5  A1AQW 25 
A1AQW H6  H6  H 0 1 N N N N N N 41.524 19.123 10.194 -2.698 4.345  -0.392 H6  A1AQW 26 
A1AQW H8  H8  H 0 1 N N N N N N 37.217 20.791 14.361 -0.885 -1.406 -0.574 H8  A1AQW 27 
A1AQW H9  H9  H 0 1 N N N N N N 34.995 19.813 11.559 1.108  -1.041 0.602  H9  A1AQW 28 
A1AQW H10 H10 H 0 1 N N N N N N 35.672 19.545 13.201 1.295  -0.767 -1.147 H10 A1AQW 29 
A1AQW H11 H11 H 0 1 N N N N N N 36.373 19.855 9.753  2.136  2.234  0.319  H11 A1AQW 30 
A1AQW H12 H12 H 0 1 N N N N N N 34.142 20.220 15.233 3.837  -1.612 2.106  H12 A1AQW 31 
A1AQW H13 H13 H 0 1 N N N N N N 32.669 23.117 13.242 6.158  -0.772 0.137  H13 A1AQW 32 
A1AQW H7  H7  H 0 1 N N N N N N 40.471 20.473 13.501 -3.284 2.030  -1.192 H7  A1AQW 33 
# 
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 
A1AQW C2A C2  SING N N 1  
A1AQW N1  C6  SING Y N 2  
A1AQW N1  C2  DOUB Y N 3  
A1AQW C6  C5  DOUB Y N 4  
A1AQW C2  C3  SING Y N 5  
A1AQW C5  C5A SING N N 6  
A1AQW C5  C4  SING Y N 7  
A1AQW C3  C4  DOUB Y N 8  
A1AQW C3  O3  SING N N 9  
A1AQW C5A OP4 SING N N 10 
A1AQW C4  C4A SING N N 11 
A1AQW OP4 P   SING N N 12 
A1AQW OP1 P   DOUB N N 13 
A1AQW OP3 P   SING N N 14 
A1AQW P   OP2 SING N N 15 
A1AQW C4A NZ  DOUB N N 16 
A1AQW NZ  CA  SING N N 17 
A1AQW OXT C   DOUB N N 18 
A1AQW CA  C   SING N N 19 
A1AQW C   O   SING N N 20 
A1AQW CA  H1  SING N N 21 
A1AQW CA  H2  SING N N 22 
A1AQW O   H3  SING N N 23 
A1AQW C2A H4  SING N N 24 
A1AQW C2A H5  SING N N 25 
A1AQW C2A H6  SING N N 26 
A1AQW C4A H8  SING N N 27 
A1AQW C5A H9  SING N N 28 
A1AQW C5A H10 SING N N 29 
A1AQW C6  H11 SING N N 30 
A1AQW OP2 H12 SING N N 31 
A1AQW OP3 H13 SING N N 32 
A1AQW O3  H7  SING N N 33 
# 
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 
A1AQW SMILES           ACDLabs              12.01 "Oc1c(/C=N/CC(=O)O)c(cnc1C)COP(=O)(O)O"                                                                                       
A1AQW InChI            InChI                1.06  "InChI=1S/C10H13N2O7P/c1-6-10(15)8(3-11-4-9(13)14)7(2-12-6)5-19-20(16,17)18/h2-3,15H,4-5H2,1H3,(H,13,14)(H2,16,17,18)/b11-3+" 
A1AQW InChIKey         InChI                1.06  HQEMYVORUPOKEX-QDEBKDIKSA-N                                                                                                   
A1AQW SMILES_CANONICAL CACTVS               3.385 "Cc1ncc(CO[P](O)(O)=O)c(C=NCC(O)=O)c1O"                                                                                       
A1AQW SMILES           CACTVS               3.385 "Cc1ncc(CO[P](O)(O)=O)c(C=NCC(O)=O)c1O"                                                                                       
A1AQW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/CC(=O)O)O"                                                                                     
A1AQW SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(c(cn1)COP(=O)(O)O)C=NCC(=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 
A1AQW "SYSTEMATIC NAME" ACDLabs              12.01 "(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)glycine"              
A1AQW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]ethanoic 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 
A1AQW "Create component" 2024-05-07 RCSB 
A1AQW "Initial release"  2024-08-28 RCSB 
# 
