data_F98 # _chem_comp.id F98 _chem_comp.name "3-[ethanoyl(hydroxy)amino]propylphosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H12 N O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-10 _chem_comp.pdbx_modified_date 2011-08-05 _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 197.126 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F98 _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 3AUA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 F98 C1 C1 C 0 1 N N N 21.387 10.558 34.350 -3.038 0.662 -0.044 C1 F98 1 F98 N1 N1 N 0 1 N N N 22.275 10.410 35.251 -2.529 -0.579 -0.176 N1 F98 2 F98 O1 O1 O 0 1 N N N 20.206 10.475 34.607 -2.470 1.607 -0.548 O1 F98 3 F98 C2 C2 C 0 1 N N N 23.724 10.424 35.088 -1.289 -0.785 -0.928 C2 F98 4 F98 O2 O2 O 0 1 N N N 21.848 10.137 36.552 -3.192 -1.683 0.412 O2 F98 5 F98 C3 C3 C 0 1 N N N 23.995 8.938 34.856 -0.099 -0.312 -0.091 C3 F98 6 F98 C4 C4 C 0 1 N N N 25.419 8.542 35.141 1.196 -0.527 -0.877 C4 F98 7 F98 C11 C11 C 0 1 N N N 21.806 10.831 32.939 -4.317 0.873 0.725 C11 F98 8 F98 PA1 PA1 P 0 1 N N N 25.760 6.865 35.159 2.613 0.037 0.121 PA1 F98 9 F98 OP1 OP1 O 0 1 N N N 25.186 6.340 33.873 2.511 1.628 0.347 OP1 F98 10 F98 OP2 OP2 O 0 1 N N N 25.106 6.324 36.393 2.597 -0.650 1.433 OP2 F98 11 F98 OP3 OP3 O 0 1 N N N 27.277 6.786 35.215 3.984 -0.310 -0.649 OP3 F98 12 F98 H2 H2 H 0 1 N N N 24.047 11.049 34.242 -1.174 -1.845 -1.156 H2 F98 13 F98 H2A H2A H 0 1 N N N 24.244 10.814 35.975 -1.329 -0.216 -1.857 H2A F98 14 F98 HO2 HO2 H 0 1 N N N 20.899 10.103 36.574 -2.752 -2.531 0.264 HO2 F98 15 F98 H3 H3 H 0 1 N N N 23.337 8.360 35.522 -0.214 0.748 0.137 H3 F98 16 F98 H3A H3A H 0 1 N N N 23.779 8.709 33.802 -0.060 -0.881 0.838 H3A F98 17 F98 H4 H4 H 0 1 N N N 26.044 8.992 34.356 1.310 -1.587 -1.105 H4 F98 18 F98 H4A H4A H 0 1 N N N 25.672 8.935 36.137 1.156 0.042 -1.806 H4A F98 19 F98 H11 H11 H 0 1 N N N 20.914 10.922 32.302 -4.680 -0.085 1.097 H11 F98 20 F98 H11A H11A H 0 0 N N N 22.380 11.769 32.902 -4.130 1.541 1.566 H11A F98 21 F98 H11B H11B H 0 0 N N N 22.433 10.003 32.576 -5.067 1.316 0.069 H11B F98 22 F98 HOP1 HOP1 H 0 0 N N N 24.481 5.733 34.065 2.516 2.142 -0.472 HOP1 F98 23 F98 HOP3 HOP3 H 0 0 N N N 27.544 6.399 36.041 4.781 -0.037 -0.175 HOP3 F98 24 # # 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 F98 C1 N1 SING N N 1 F98 C1 O1 DOUB N N 2 F98 C1 C11 SING N N 3 F98 N1 C2 SING N N 4 F98 N1 O2 SING N N 5 F98 C2 C3 SING N N 6 F98 C3 C4 SING N N 7 F98 C4 PA1 SING N N 8 F98 PA1 OP1 SING N N 9 F98 PA1 OP2 DOUB N N 10 F98 PA1 OP3 SING N N 11 F98 C2 H2 SING N N 12 F98 C2 H2A SING N N 13 F98 O2 HO2 SING N N 14 F98 C3 H3 SING N N 15 F98 C3 H3A SING N N 16 F98 C4 H4 SING N N 17 F98 C4 H4A SING N N 18 F98 C11 H11 SING N N 19 F98 C11 H11A SING N N 20 F98 C11 H11B SING N N 21 F98 OP1 HOP1 SING N N 22 F98 OP3 HOP3 SING N N 23 # # 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 F98 SMILES ACDLabs 12.01 "O=P(O)(O)CCCN(O)C(=O)C" F98 SMILES_CANONICAL CACTVS 3.370 "CC(=O)N(O)CCC[P](O)(O)=O" F98 SMILES CACTVS 3.370 "CC(=O)N(O)CCC[P](O)(O)=O" F98 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=O)N(CCCP(=O)(O)O)O" F98 SMILES "OpenEye OEToolkits" 1.7.0 "CC(=O)N(CCCP(=O)(O)O)O" F98 InChI InChI 1.03 "InChI=1S/C5H12NO5P/c1-5(7)6(8)3-2-4-12(9,10)11/h8H,2-4H2,1H3,(H2,9,10,11)" F98 InChIKey InChI 1.03 PKMNDDZSIHLLLI-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 F98 "SYSTEMATIC NAME" ACDLabs 12.01 "{3-[acetyl(hydroxy)amino]propyl}phosphonic acid" F98 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-[ethanoyl(hydroxy)amino]propylphosphonic 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 F98 "Create component" 2011-02-10 PDBJ F98 "Modify descriptor" 2011-06-04 RCSB ##