data_6BM # _chem_comp.id 6BM _chem_comp.name "[(3S)-1-hydroxy-2-oxopiperidin-3-yl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H10 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 2016-03-02 _chem_comp.pdbx_modified_date 2017-02-17 _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 195.110 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6BM _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 5IDZ _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 6BM N01 N1 N 0 1 N N N 76.569 220.544 -92.262 2.139 -0.341 0.076 N01 6BM 1 6BM C02 C1 C 0 1 N N N 75.793 221.357 -91.297 2.657 1.002 0.306 C02 6BM 2 6BM C03 C2 C 0 1 N N N 74.287 221.489 -91.578 1.775 2.042 -0.386 C03 6BM 3 6BM C04 C3 C 0 1 N N N 73.906 221.150 -93.012 0.315 1.789 0.010 C04 6BM 4 6BM C05 C4 C 0 1 N N S 74.431 219.792 -93.424 -0.130 0.459 -0.603 C05 6BM 5 6BM C06 C5 C 0 1 N N N 75.880 219.804 -93.292 0.891 -0.604 -0.315 C06 6BM 6 6BM O07 O1 O 0 1 N N N 77.915 220.564 -92.120 3.017 -1.434 0.274 O07 6BM 7 6BM O08 O2 O 0 1 N N N 76.667 219.162 -94.045 0.561 -1.765 -0.436 O08 6BM 8 6BM P09 P1 P 0 1 N N N 73.481 218.188 -92.526 -1.736 -0.038 0.101 P09 6BM 9 6BM O10 O3 O 0 1 N N N 72.280 217.914 -93.397 -1.601 -0.211 1.565 O10 6BM 10 6BM O11 O4 O 0 1 N N N 74.522 217.088 -92.527 -2.832 1.101 -0.206 O11 6BM 11 6BM O12 O5 O 0 1 N N N 73.157 218.740 -91.159 -2.206 -1.428 -0.562 O12 6BM 12 6BM H1 H1 H 0 1 N N N 75.910 220.901 -90.303 2.677 1.202 1.377 H1 6BM 13 6BM H2 H2 H 0 1 N N N 76.223 222.369 -91.289 3.669 1.070 -0.093 H2 6BM 14 6BM H3 H3 H 0 1 N N N 73.984 222.526 -91.373 2.072 3.042 -0.070 H3 6BM 15 6BM H4 H4 H 0 1 N N N 73.746 220.809 -90.904 1.883 1.952 -1.467 H4 6BM 16 6BM H5 H5 H 0 1 N N N 74.327 221.913 -93.683 0.233 1.738 1.096 H5 6BM 17 6BM H6 H6 H 0 1 N N N 72.809 221.150 -93.099 -0.313 2.596 -0.368 H6 6BM 18 6BM H7 H7 H 0 1 N N N 74.185 219.653 -94.487 -0.230 0.581 -1.681 H7 6BM 19 6BM H8 H8 H 0 1 N N N 78.313 220.021 -92.790 2.614 -2.297 0.106 H8 6BM 20 6BM H9 H9 H 0 1 N N N 74.237 216.382 -93.096 -2.972 1.267 -1.148 H9 6BM 21 6BM H10 H10 H 0 1 N N N 72.215 218.828 -91.067 -3.055 -1.753 -0.234 H10 6BM 22 # 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 6BM O08 C06 DOUB N N 1 6BM C05 C06 SING N N 2 6BM C05 C04 SING N N 3 6BM C05 P09 SING N N 4 6BM O10 P09 DOUB N N 5 6BM C06 N01 SING N N 6 6BM C04 C03 SING N N 7 6BM O11 P09 SING N N 8 6BM P09 O12 SING N N 9 6BM N01 O07 SING N N 10 6BM N01 C02 SING N N 11 6BM C03 C02 SING N N 12 6BM C02 H1 SING N N 13 6BM C02 H2 SING N N 14 6BM C03 H3 SING N N 15 6BM C03 H4 SING N N 16 6BM C04 H5 SING N N 17 6BM C04 H6 SING N N 18 6BM C05 H7 SING N N 19 6BM O07 H8 SING N N 20 6BM O11 H9 SING N N 21 6BM O12 H10 SING N N 22 # 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 6BM SMILES ACDLabs 12.01 "N1(O)CCCC(C1=O)P(O)(=O)O" 6BM InChI InChI 1.03 "InChI=1S/C5H10NO5P/c7-5-4(12(9,10)11)2-1-3-6(5)8/h4,8H,1-3H2,(H2,9,10,11)/t4-/m0/s1" 6BM InChIKey InChI 1.03 DVZQUMSQEGOYMX-BYPYZUCNSA-N 6BM SMILES_CANONICAL CACTVS 3.385 "ON1CCC[C@@H](C1=O)[P](O)(O)=O" 6BM SMILES CACTVS 3.385 "ON1CCC[CH](C1=O)[P](O)(O)=O" 6BM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C1C[C@@H](C(=O)N(C1)O)P(=O)(O)O" 6BM SMILES "OpenEye OEToolkits" 2.0.4 "C1CC(C(=O)N(C1)O)P(=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 6BM "SYSTEMATIC NAME" ACDLabs 12.01 "[(3S)-1-hydroxy-2-oxopiperidin-3-yl]phosphonic acid" 6BM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[(3~{S})-1-oxidanyl-2-oxidanylidene-piperidin-3-yl]phosphonic 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 6BM "Create component" 2016-03-02 RCSB 6BM "Initial release" 2017-02-22 RCSB #