data_PSN
# 
_chem_comp.id                                    PSN 
_chem_comp.name                                  "BENZYL 2-FORMYLPHENYL HYDROGEN PHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H13 O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         PASBN 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-06-20 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        292.224 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PSN 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        1O4K 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
PSN C1   C1   C 0 1 Y N N N N N 18.255 26.221 20.886 -4.268 1.804  0.065  C1   PSN 1  
PSN C2   C2   C 0 1 Y N N N N N 18.298 24.848 20.500 -5.066 0.728  0.421  C2   PSN 2  
PSN C3   C3   C 0 1 Y N N N N N 17.409 24.374 19.484 -4.603 -0.560 0.271  C3   PSN 3  
PSN C4   C4   C 0 1 Y N N N N N 16.480 25.236 18.809 -3.322 -0.785 -0.249 C4   PSN 4  
PSN C5   C5   C 0 1 Y N N N N N 16.436 26.596 19.232 -2.516 0.309  -0.603 C5   PSN 5  
PSN C6   C6   C 0 1 Y N N N N N 17.292 27.103 20.294 -3.001 1.599  -0.444 C6   PSN 6  
PSN C7   C7   C 0 1 N N N N N N 15.607 24.671 17.714 -2.822 -2.155 -0.412 C7   PSN 7  
PSN O8   O8   O 0 1 N N N N N N 15.448 27.415 18.587 -1.272 0.106  -1.102 O8   PSN 8  
PSN P9   P9   P 0 1 N N R N N N 15.828 28.279 17.291 -0.233 0.471  0.072  P9   PSN 9  
PSN O10  O10  O 0 1 N N N N N N 16.551 29.599 17.580 1.264  0.126  -0.409 O10  PSN 10 
PSN O11  O11  O 0 1 N N N N N N 14.459 28.783 16.749 -0.340 2.040  0.414  O11  PSN 11 
PSN C12  C12  C 0 1 N N N N N N 17.561 29.847 18.630 2.121  0.359  0.710  C12  PSN 12 
PSN C13  C13  C 0 1 Y N N N N N 18.959 29.128 18.441 3.546  0.053  0.324  C13  PSN 13 
PSN C16  C16  C 0 1 Y N N N N N 20.020 29.470 19.379 4.347  1.049  -0.203 C16  PSN 14 
PSN C17  C17  C 0 1 Y N N N N N 21.311 28.898 19.155 5.654  0.769  -0.558 C17  PSN 15 
PSN C18  C18  C 0 1 Y N N N N N 21.538 27.994 18.029 6.159  -0.507 -0.385 C18  PSN 16 
PSN C19  C19  C 0 1 Y N N N N N 20.446 27.550 17.199 5.357  -1.502 0.143  C19  PSN 17 
PSN C20  C20  C 0 1 Y N N N N N 19.159 28.135 17.387 4.052  -1.221 0.501  C20  PSN 18 
PSN O32  O32  O 0 1 N N N N N N 16.524 27.465 16.187 -0.557 -0.320 1.281  O32  PSN 19 
PSN O25  O25  O 0 1 N N N N N N 15.770 24.824 16.382 -3.518 -3.097 -0.097 O25  PSN 20 
PSN H1   H1   H 0 1 N N N N N N 18.965 26.600 21.641 -4.640 2.811  0.188  H1   PSN 21 
PSN H2   H2   H 0 1 N N N N N N 19.012 24.159 20.983 -6.055 0.900  0.818  H2   PSN 22 
PSN H3   H3   H 0 1 N N N N N N 17.441 23.306 19.211 -5.228 -1.395 0.549  H3   PSN 23 
PSN H6   H6   H 0 1 N N N N N N 17.212 28.145 20.647 -2.387 2.443  -0.718 H6   PSN 24 
PSN H7   H7   H 0 1 N N N N N N 14.716 24.054 17.918 -1.833 -2.325 -0.814 H7   PSN 25 
PSN H121 1H12 H 0 0 N N N N N N 17.137 29.590 19.629 2.044  1.402  1.017  H121 PSN 26 
PSN H122 2H12 H 0 0 N N N N N N 17.715 30.944 18.753 1.823  -0.286 1.536  H122 PSN 27 
PSN H16  H16  H 0 1 N N N N N N 19.850 30.144 20.236 3.953  2.045  -0.338 H16  PSN 28 
PSN H17  H17  H 0 1 N N N N N N 22.130 29.153 19.849 6.280  1.546  -0.970 H17  PSN 29 
PSN H18  H18  H 0 1 N N N N N N 22.557 27.639 17.800 7.179  -0.726 -0.663 H18  PSN 30 
PSN H19  H19  H 0 1 N N N N N N 20.593 26.773 16.430 5.751  -2.498 0.277  H19  PSN 31 
PSN H20  H20  H 0 1 N N N N N N 18.331 27.824 16.728 3.426  -1.998 0.913  H20  PSN 32 
PSN H32  H32  H 0 1 N N N N N N 16.749 27.977 15.419 ?      ?      ?      H32  PSN 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 
PSN C1  C2   SING Y N 1  
PSN C1  C6   DOUB Y N 2  
PSN C1  H1   SING N N 3  
PSN C2  C3   DOUB Y N 4  
PSN C2  H2   SING N N 5  
PSN C3  C4   SING Y N 6  
PSN C3  H3   SING N N 7  
PSN C4  C5   DOUB Y N 8  
PSN C4  C7   SING N N 9  
PSN C5  C6   SING Y N 10 
PSN C5  O8   SING N N 11 
PSN C6  H6   SING N N 12 
PSN C7  O25  DOUB N N 13 
PSN C7  H7   SING N N 14 
PSN O8  P9   SING N N 15 
PSN P9  O10  SING N N 16 
PSN P9  O11  DOUB N N 17 
PSN P9  O32  SING N N 18 
PSN O10 C12  SING N N 19 
PSN C12 C13  SING N N 20 
PSN C12 H121 SING N N 21 
PSN C12 H122 SING N N 22 
PSN C13 C16  DOUB Y N 23 
PSN C13 C20  SING Y N 24 
PSN C16 C17  SING Y N 25 
PSN C16 H16  SING N N 26 
PSN C17 C18  DOUB Y N 27 
PSN C17 H17  SING N N 28 
PSN C18 C19  SING Y N 29 
PSN C18 H18  SING N N 30 
PSN C19 C20  DOUB Y N 31 
PSN C19 H19  SING N N 32 
PSN C20 H20  SING N N 33 
PSN O32 H32  SING N N 34 
# 
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 
PSN SMILES           ACDLabs              10.04 "O=P(OCc1ccccc1)(Oc2ccccc2C=O)O"                                                                     
PSN SMILES_CANONICAL CACTVS               3.341 "O[P@](=O)(OCc1ccccc1)Oc2ccccc2C=O"                                                                  
PSN SMILES           CACTVS               3.341 "O[P](=O)(OCc1ccccc1)Oc2ccccc2C=O"                                                                   
PSN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CO[P@@](=O)(O)Oc2ccccc2C=O"                                                               
PSN SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)COP(=O)(O)Oc2ccccc2C=O"                                                                   
PSN InChI            InChI                1.03  "InChI=1S/C14H13O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,16,17)" 
PSN InChIKey         InChI                1.03  PWDTUFYQEUEVQD-UHFFFAOYSA-N                                                                          
# 
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 
PSN "SYSTEMATIC NAME" ACDLabs              10.04 "benzyl 2-formylphenyl hydrogen (R)-phosphate"        
PSN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2-methanoylphenyl) phenylmethyl hydrogen 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 
PSN "Create component"  2003-06-20 RCSB 
PSN "Modify descriptor" 2011-06-04 RCSB 
PSN "Modify synonyms"   2020-06-05 PDBE 
PSN "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      PSN 
_pdbx_chem_comp_synonyms.name         PASBN 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            PSN 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C7 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
