data_A1BBD
# 
_chem_comp.id                                    A1BBD 
_chem_comp.name                                  "[(3R,4R)-4-hydroxy-1-{[5-(hydroxymethyl)-6-oxo-1,6-dihydropyridin-3-yl]methyl}pyrrolidin-3-yl]methyl dihydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H19 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                     2024-09-29 
_chem_comp.pdbx_modified_date                    2025-01-31 
_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                        334.262 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BBD 
_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        9DA3 
_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 
A1BBD C12 C1  C 0 1 N N N N N N -25.682 -12.784 -8.835  0.569  -1.004 -0.210 C12 A1BBD 1  
A1BBD C11 C2  C 0 1 N N N N N N -27.292 -15.902 -7.642  3.461  -0.116 0.741  C11 A1BBD 2  
A1BBD C10 C3  C 0 1 N N N N N N -26.869 -17.753 -5.909  5.575  -1.429 0.863  C10 A1BBD 3  
A1BBD C01 C4  C 0 1 N N R N N N -24.180 -12.896 -9.155  -0.673 -1.541 -0.954 C01 A1BBD 4  
A1BBD C02 C5  C 0 1 N N R N N N -24.056 -14.356 -9.758  -1.676 -0.369 -0.958 C02 A1BBD 5  
A1BBD C03 C6  C 0 1 N N N N N N -23.431 -15.323 -8.650  -2.955 -0.762 -0.215 C03 A1BBD 6  
A1BBD C04 C7  C 0 1 N N N N N N -25.277 -14.795 -10.092 -0.956 0.777  -0.216 C04 A1BBD 7  
A1BBD C05 C8  C 0 1 N N N N N N -27.671 -14.038 -9.360  1.285  1.154  0.665  C05 A1BBD 8  
A1BBD C06 C9  C 0 1 N N N N N N -27.735 -14.594 -7.909  2.751  1.025  0.340  C06 A1BBD 9  
A1BBD C07 C10 C 0 1 N N N N N N -28.250 -13.802 -6.882  3.384  2.010  -0.339 C07 A1BBD 10 
A1BBD C08 C11 C 0 1 N N N N N N -27.866 -15.486 -5.377  5.411  0.823  -0.272 C08 A1BBD 11 
A1BBD C09 C12 C 0 1 N N N N N N -27.351 -16.348 -6.333  4.787  -0.216 0.439  C09 A1BBD 12 
A1BBD N01 N1  N 0 1 N N N N N N -26.304 -13.578 -9.737  0.493  0.472  -0.367 N01 A1BBD 13 
A1BBD N02 N2  N 0 1 N N N N N N -28.298 -14.259 -5.635  4.704  1.909  -0.638 N02 A1BBD 14 
A1BBD O01 O1  O 0 1 N N N N N N -23.733 -11.972 -10.046 -0.330 -1.908 -2.292 O01 A1BBD 15 
A1BBD O02 O2  O 0 1 N N N N N N -23.432 -16.614 -9.233  -3.914 0.291  -0.329 O02 A1BBD 16 
A1BBD O03 O3  O 0 1 N N N N N N -22.959 -19.037 -9.275  -6.069 -1.008 -0.128 O03 A1BBD 17 
A1BBD O04 O4  O 0 1 N N N N N N -21.483 -17.555 -7.896  -5.242 0.183  1.937  O04 A1BBD 18 
A1BBD O05 O5  O 0 1 N N N N N N -23.825 -17.940 -7.139  -6.232 1.511  -0.104 O05 A1BBD 19 
A1BBD O06 O6  O 0 1 N N N N N N -27.934 -15.921 -4.051  6.598  0.746  -0.549 O06 A1BBD 20 
A1BBD O07 O7  O 0 1 N N N N N N -26.317 -18.455 -7.007  4.718  -2.332 1.564  O07 A1BBD 21 
A1BBD P01 P1  P 0 1 N N N N N N -22.904 -17.864 -8.336  -5.379 0.217  0.334  P01 A1BBD 22 
A1BBD H1  H1  H 0 1 N N N N N N -26.021 -11.743 -8.941  0.528  -1.277 0.844  H1  A1BBD 23 
A1BBD H2  H2  H 0 1 N N N N N N -25.884 -13.133 -7.812  1.481  -1.388 -0.666 H2  A1BBD 24 
A1BBD H3  H3  H 0 1 N N N N N N -26.918 -16.537 -8.432  2.964  -0.904 1.286  H3  A1BBD 25 
A1BBD H4  H4  H 0 1 N N N N N N -27.723 -18.321 -5.512  5.981  -1.925 -0.019 H4  A1BBD 26 
A1BBD H5  H5  H 0 1 N N N N N N -26.102 -17.649 -5.127  6.391  -1.122 1.516  H5  A1BBD 27 
A1BBD H6  H6  H 0 1 N N N N N N -23.611 -12.859 -8.214  -1.091 -2.396 -0.423 H6  A1BBD 28 
A1BBD H7  H7  H 0 1 N N N N N N -23.374 -14.325 -10.620 -1.908 -0.073 -1.981 H7  A1BBD 29 
A1BBD H8  H8  H 0 1 N N N N N N -22.405 -15.013 -8.403  -3.362 -1.674 -0.651 H8  A1BBD 30 
A1BBD H9  H9  H 0 1 N N N N N N -24.046 -15.312 -7.738  -2.726 -0.933 0.837  H9  A1BBD 31 
A1BBD H10 H10 H 0 1 N N N N N N -25.319 -15.029 -11.166 -1.192 1.736  -0.678 H10 A1BBD 32 
A1BBD H11 H11 H 0 1 N N N N N N -25.533 -15.693 -9.511  -1.235 0.783  0.837  H11 A1BBD 33 
A1BBD H12 H12 H 0 1 N N N N N N -28.364 -13.188 -9.443  1.087  0.700  1.635  H12 A1BBD 34 
A1BBD H13 H13 H 0 1 N N N N N N -27.980 -14.832 -10.056 1.011  2.209  0.695  H13 A1BBD 35 
A1BBD H14 H14 H 0 1 N N N N N N -28.656 -13.684 -4.899  5.142  2.624  -1.126 H14 A1BBD 36 
A1BBD H15 H15 H 0 1 N N N N N N -28.613 -12.809 -7.102  2.832  2.887  -0.646 H15 A1BBD 37 
A1BBD H17 H17 H 0 1 N N N N N N -23.814 -11.103 -9.670  0.332  -2.611 -2.349 H17 A1BBD 38 
A1BBD H18 H18 H 0 1 N N N N N N -20.884 -18.170 -8.303  -4.798 0.957  2.311  H18 A1BBD 39 
A1BBD H19 H19 H 0 1 N N N N N N -24.316 -18.753 -7.168  -7.128 1.533  0.259  H19 A1BBD 40 
A1BBD H20 H20 H 0 1 N N N N N N -26.029 -19.314 -6.722  5.159  -3.137 1.868  H20 A1BBD 41 
# 
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 
A1BBD C04 C02 SING N N 1  
A1BBD C04 N01 SING N N 2  
A1BBD O01 C01 SING N N 3  
A1BBD C02 C01 SING N N 4  
A1BBD C02 C03 SING N N 5  
A1BBD N01 C05 SING N N 6  
A1BBD N01 C12 SING N N 7  
A1BBD C05 C06 SING N N 8  
A1BBD O03 P01 DOUB N N 9  
A1BBD O02 C03 SING N N 10 
A1BBD O02 P01 SING N N 11 
A1BBD C01 C12 SING N N 12 
A1BBD P01 O04 SING N N 13 
A1BBD P01 O05 SING N N 14 
A1BBD C06 C11 SING N N 15 
A1BBD C06 C07 DOUB N N 16 
A1BBD C11 C09 DOUB N N 17 
A1BBD O07 C10 SING N N 18 
A1BBD C07 N02 SING N N 19 
A1BBD C09 C10 SING N N 20 
A1BBD C09 C08 SING N N 21 
A1BBD N02 C08 SING N N 22 
A1BBD C08 O06 DOUB N N 23 
A1BBD C12 H1  SING N N 24 
A1BBD C12 H2  SING N N 25 
A1BBD C11 H3  SING N N 26 
A1BBD C10 H4  SING N N 27 
A1BBD C10 H5  SING N N 28 
A1BBD C01 H6  SING N N 29 
A1BBD C02 H7  SING N N 30 
A1BBD C03 H8  SING N N 31 
A1BBD C03 H9  SING N N 32 
A1BBD C04 H10 SING N N 33 
A1BBD C04 H11 SING N N 34 
A1BBD C05 H12 SING N N 35 
A1BBD C05 H13 SING N N 36 
A1BBD C07 H15 SING N N 37 
A1BBD O01 H17 SING N N 38 
A1BBD O04 H18 SING N N 39 
A1BBD O05 H19 SING N N 40 
A1BBD O07 H20 SING N N 41 
A1BBD N02 H14 SING N N 42 
# 
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 
A1BBD SMILES           ACDLabs              14.52   "O=P(O)(O)OCC1CN(CC2=CNC(=O)C(CO)=C2)CC1O"                                                                                                          
A1BBD InChI            InChI                1.06    "InChI=1S/C12H19N2O7P/c15-6-9-1-8(2-13-12(9)17)3-14-4-10(11(16)5-14)7-21-22(18,19)20/h1-2,10-11,15-16H,3-7H2,(H,13,17)(H2,18,19,20)/t10-,11+/m1/s1" 
A1BBD InChIKey         InChI                1.06    SCJDKIAFOJPYRJ-MNOVXSKESA-N                                                                                                                         
A1BBD SMILES_CANONICAL CACTVS               3.385   "OCC1=CC(=CNC1=O)CN2C[C@H](O)[C@@H](CO[P](O)(O)=O)C2"                                                                                               
A1BBD SMILES           CACTVS               3.385   "OCC1=CC(=CNC1=O)CN2C[CH](O)[CH](CO[P](O)(O)=O)C2"                                                                                                  
A1BBD SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C1[C@@H]([C@H](CN1CC2=CNC(=O)C(=C2)CO)O)COP(=O)(O)O"                                                                                               
A1BBD SMILES           "OpenEye OEToolkits" 3.1.0.0 "C1C(C(CN1CC2=CNC(=O)C(=C2)CO)O)COP(=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 
A1BBD "SYSTEMATIC NAME" ACDLabs              14.52   "[(3R,4R)-4-hydroxy-1-{[5-(hydroxymethyl)-6-oxo-1,6-dihydropyridin-3-yl]methyl}pyrrolidin-3-yl]methyl dihydrogen phosphate"              
A1BBD "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(3~{R},4~{R})-1-[[5-(hydroxymethyl)-6-oxidanylidene-1~{H}-pyridin-3-yl]methyl]-4-oxidanyl-pyrrolidin-3-yl]methyl dihydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BBD "Create component"   2024-09-29 RCSB 
A1BBD "Other modification" 2024-10-09 RCSB 
A1BBD "Initial release"    2025-02-05 RCSB 
# 
