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 2020-06-17 _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 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 # # 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.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 18.255 26.221 20.886 -4.268 1.804 0.065 C1 PSN 1 PSN C2 C2 C 0 1 Y 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 17.409 24.374 19.484 -4.603 -0.560 0.271 C3 PSN 3 PSN C4 C4 C 0 1 Y 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 16.436 26.596 19.232 -2.516 0.309 -0.603 C5 PSN 5 PSN C6 C6 C 0 1 Y 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 15.607 24.671 17.714 -2.822 -2.155 -0.412 C7 PSN 7 PSN O8 O8 O 0 1 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 15.828 28.279 17.291 -0.233 0.471 0.072 P9 PSN 9 PSN O10 O10 O 0 1 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 14.459 28.783 16.749 -0.340 2.040 0.414 O11 PSN 11 PSN C12 C12 C 0 1 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 18.959 29.128 18.441 3.546 0.053 0.324 C13 PSN 13 PSN C16 C16 C 0 1 Y 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 21.311 28.898 19.155 5.654 0.769 -0.558 C17 PSN 15 PSN C18 C18 C 0 1 Y 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 20.446 27.550 17.199 5.357 -1.502 0.143 C19 PSN 17 PSN C20 C20 C 0 1 Y 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 16.524 27.465 16.187 -0.557 -0.320 1.281 O32 PSN 19 PSN O25 O25 O 0 1 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 18.965 26.600 21.641 -4.640 2.811 0.188 H1 PSN 21 PSN H2 H2 H 0 1 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 17.441 23.306 19.211 -5.228 -1.395 0.549 H3 PSN 23 PSN H6 H6 H 0 1 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 14.716 24.054 17.918 -1.833 -2.325 -0.814 H7 PSN 25 PSN H121 1H12 H 0 0 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 17.715 30.944 18.753 1.823 -0.286 1.536 H122 PSN 27 PSN H16 H16 H 0 1 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 22.130 29.153 19.849 6.280 1.546 -0.970 H17 PSN 29 PSN H18 H18 H 0 1 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 20.593 26.773 16.430 5.751 -2.498 0.277 H19 PSN 31 PSN H20 H20 H 0 1 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 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 # _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 ? ##