data_A1BBF
# 
_chem_comp.id                                    A1BBF 
_chem_comp.name                                  "[(3R,4R)-4-hydroxy-1-{[5-(hydroxymethyl)pyridin-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 O6 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                        318.263 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BBF 
_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        9DA5 
_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 
A1BBF C11 C1  C 0 1 Y N N N N N -27.843 -14.153 -6.423  -3.224 2.103  -0.171 C11 A1BBF 1  
A1BBF C10 C2  C 0 1 Y N N N N N -27.710 -15.993 -5.000  -5.278 1.350  -0.893 C10 A1BBF 2  
A1BBF C01 C3  C 0 1 N N R N N N -23.972 -13.229 -8.892  0.421  -1.803 -0.568 C01 A1BBF 3  
A1BBF C02 C4  C 0 1 N N R N N N -23.885 -14.499 -9.489  1.435  -1.086 0.353  C02 A1BBF 4  
A1BBF C03 C5  C 0 1 N N N N N N -23.045 -15.488 -8.571  2.671  -0.664 -0.444 C03 A1BBF 5  
A1BBF C04 C6  C 0 1 N N N N N N -25.267 -15.084 -9.595  0.690  0.155  0.881  C04 A1BBF 6  
A1BBF C05 C7  C 0 1 N N N N N N -27.258 -14.321 -8.870  -1.659 0.692  1.189  C05 A1BBF 7  
A1BBF C06 C8  C 0 1 Y N N N N N -27.446 -14.956 -7.488  -2.958 0.899  0.453  C06 A1BBF 8  
A1BBF C07 C9  C 0 1 Y N N N N N -27.169 -16.279 -7.282  -3.901 -0.115 0.394  C07 A1BBF 9  
A1BBF C08 C10 C 0 1 Y N N N N N -27.297 -16.808 -6.041  -5.082 0.121  -0.294 C08 A1BBF 10 
A1BBF C09 C11 C 0 1 N N N N N N -26.991 -18.286 -5.775  -6.139 -0.950 -0.385 C09 A1BBF 11 
A1BBF C12 C12 C 0 1 N N N N N N -25.443 -12.890 -8.719  -0.943 -1.271 -0.063 C12 A1BBF 12 
A1BBF N01 N1  N 0 1 N N N N N N -26.081 -14.200 -8.819  -0.654 0.149  0.265  N01 A1BBF 13 
A1BBF N02 N2  N 0 1 Y N N N N N -27.979 -14.680 -5.181  -4.358 2.292  -0.817 N02 A1BBF 14 
A1BBF O01 O1  O 0 1 N N N N N N -23.348 -12.273 -9.805  0.502  -3.221 -0.407 O01 A1BBF 15 
A1BBF O02 O2  O 0 1 N N N N N N -23.216 -16.784 -9.050  3.643  -0.109 0.444  O02 A1BBF 16 
A1BBF O03 O3  O 0 1 N N N N N N -21.254 -17.738 -7.650  4.852  1.719  -1.009 O03 A1BBF 17 
A1BBF O04 O4  O 0 1 N N N N N N -23.365 -18.232 -6.878  5.956  0.870  1.221  O04 A1BBF 18 
A1BBF O05 O5  O 0 1 N N N N N N -22.524 -19.278 -8.822  5.775  -0.622 -0.807 O05 A1BBF 19 
A1BBF O06 O6  O 0 1 N N N N N N -25.892 -18.731 -6.527  -7.039 -0.826 0.717  O06 A1BBF 20 
A1BBF P01 P1  P 0 1 N N N N N N -22.614 -18.002 -8.114  5.072  0.441  -0.054 P01 A1BBF 21 
A1BBF H1  H1  H 0 1 N N N N N N -28.044 -13.105 -6.587  -2.496 2.900  -0.127 H1  A1BBF 22 
A1BBF H2  H2  H 0 1 N N N N N N -27.821 -16.419 -4.014  -6.194 1.542  -1.431 H2  A1BBF 23 
A1BBF H3  H3  H 0 1 N N N N N N -23.470 -13.211 -7.913  0.582  -1.525 -1.609 H3  A1BBF 24 
A1BBF H4  H4  H 0 1 N N N N N N -23.418 -14.448 -10.483 1.722  -1.736 1.179  H4  A1BBF 25 
A1BBF H5  H5  H 0 1 N N N N N N -21.980 -15.215 -8.609  3.093  -1.534 -0.947 H5  A1BBF 26 
A1BBF H6  H6  H 0 1 N N N N N N -23.403 -15.425 -7.533  2.387  0.083  -1.186 H6  A1BBF 27 
A1BBF H7  H7  H 0 1 N N N N N N -25.603 -15.105 -10.642 0.602  0.101  1.966  H7  A1BBF 28 
A1BBF H8  H8  H 0 1 N N N N N N -25.293 -16.103 -9.181  1.226  1.060  0.594  H8  A1BBF 29 
A1BBF H9  H9  H 0 1 N N N N N N -27.776 -13.355 -8.962  -1.310 1.645  1.586  H9  A1BBF 30 
A1BBF H10 H10 H 0 1 N N N N N N -27.577 -14.987 -9.685  -1.814 -0.009 2.009  H10 A1BBF 31 
A1BBF H11 H11 H 0 1 N N N N N N -26.849 -16.900 -8.106  -3.721 -1.066 0.873  H11 A1BBF 32 
A1BBF H12 H12 H 0 1 N N N N N N -27.873 -18.887 -6.042  -6.690 -0.837 -1.319 H12 A1BBF 33 
A1BBF H13 H13 H 0 1 N N N N N N -26.768 -18.417 -4.706  -5.665 -1.931 -0.359 H13 A1BBF 34 
A1BBF H14 H14 H 0 1 N N N N N N -25.632 -12.429 -7.738  -1.697 -1.339 -0.847 H14 A1BBF 35 
A1BBF H15 H15 H 0 1 N N N N N N -25.792 -12.216 -9.515  -1.264 -1.815 0.826  H15 A1BBF 36 
A1BBF H17 H17 H 0 1 N N N N N N -23.391 -11.402 -9.429  -0.165 -3.712 -0.907 H17 A1BBF 37 
A1BBF H18 H18 H 0 1 N N N N N N -20.683 -18.446 -7.923  4.397  2.456  -0.581 H18 A1BBF 38 
A1BBF H19 H19 H 0 1 N N N N N N -23.616 -19.147 -6.825  6.832  1.211  0.995  H19 A1BBF 39 
A1BBF H20 H20 H 0 1 N N N N N N -25.730 -19.648 -6.339  -7.747 -1.484 0.723  H20 A1BBF 40 
# 
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 
A1BBF O01 C01 SING N N 1  
A1BBF C04 C02 SING N N 2  
A1BBF C04 N01 SING N N 3  
A1BBF C02 C01 SING N N 4  
A1BBF C02 C03 SING N N 5  
A1BBF O02 C03 SING N N 6  
A1BBF O02 P01 SING N N 7  
A1BBF C01 C12 SING N N 8  
A1BBF C05 N01 SING N N 9  
A1BBF C05 C06 SING N N 10 
A1BBF O05 P01 DOUB N N 11 
A1BBF N01 C12 SING N N 12 
A1BBF P01 O03 SING N N 13 
A1BBF P01 O04 SING N N 14 
A1BBF C06 C07 DOUB Y N 15 
A1BBF C06 C11 SING Y N 16 
A1BBF C07 C08 SING Y N 17 
A1BBF O06 C09 SING N N 18 
A1BBF C11 N02 DOUB Y N 19 
A1BBF C08 C09 SING N N 20 
A1BBF C08 C10 DOUB Y N 21 
A1BBF N02 C10 SING Y N 22 
A1BBF C11 H1  SING N N 23 
A1BBF C10 H2  SING N N 24 
A1BBF C01 H3  SING N N 25 
A1BBF C02 H4  SING N N 26 
A1BBF C03 H5  SING N N 27 
A1BBF C03 H6  SING N N 28 
A1BBF C04 H7  SING N N 29 
A1BBF C04 H8  SING N N 30 
A1BBF C05 H9  SING N N 31 
A1BBF C05 H10 SING N N 32 
A1BBF C07 H11 SING N N 33 
A1BBF C09 H12 SING N N 34 
A1BBF C09 H13 SING N N 35 
A1BBF C12 H14 SING N N 36 
A1BBF C12 H15 SING N N 37 
A1BBF O01 H17 SING N N 38 
A1BBF O03 H18 SING N N 39 
A1BBF O04 H19 SING N N 40 
A1BBF O06 H20 SING N N 41 
# 
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 
A1BBF SMILES           ACDLabs              14.52 "O=P(O)(O)OCC1CN(Cc2cncc(CO)c2)CC1O"                                                                                                     
A1BBF InChI            InChI                1.06  "InChI=1S/C12H19N2O6P/c15-7-10-1-9(2-13-3-10)4-14-5-11(12(16)6-14)8-20-21(17,18)19/h1-3,11-12,15-16H,4-8H2,(H2,17,18,19)/t11-,12+/m1/s1" 
A1BBF InChIKey         InChI                1.06  SZNYLPNTDKRZQR-NEPJUHHUSA-N                                                                                                              
A1BBF SMILES_CANONICAL CACTVS               3.385 "OCc1cncc(CN2C[C@H](O)[C@@H](CO[P](O)(O)=O)C2)c1"                                                                                        
A1BBF SMILES           CACTVS               3.385 "OCc1cncc(CN2C[CH](O)[CH](CO[P](O)(O)=O)C2)c1"                                                                                           
A1BBF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cncc1CO)CN2C[C@@H]([C@H](C2)O)COP(=O)(O)O"                                                                                          
A1BBF SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(cncc1CO)CN2CC(C(C2)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 
A1BBF "SYSTEMATIC NAME" ACDLabs              14.52 "[(3R,4R)-4-hydroxy-1-{[5-(hydroxymethyl)pyridin-3-yl]methyl}pyrrolidin-3-yl]methyl dihydrogen phosphate"         
A1BBF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(3~{R},4~{R})-1-[[5-(hydroxymethyl)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 
A1BBF "Create component" 2024-09-29 RCSB 
A1BBF "Initial release"  2025-02-05 RCSB 
# 
