data_KVM # _chem_comp.id KVM _chem_comp.name "[(3S)-1-hydroxy-2,5-dioxopyrrolidin-3-yl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H6 N O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-18 _chem_comp.pdbx_modified_date 2019-11-22 _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 195.067 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KVM _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 6NPF _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 KVM OAH O1 O 0 1 N N N -38.795 -62.712 85.363 2.678 -1.357 -0.262 OAH KVM 1 KVM PAG P1 P 0 1 N N N -38.041 -61.888 84.203 1.744 -0.109 0.142 PAG KVM 2 KVM OAI O2 O 0 1 N N N -39.082 -61.609 83.041 1.378 -0.209 1.573 OAI KVM 3 KVM OAJ O3 O 0 1 N N N -37.628 -60.552 84.660 2.544 1.264 -0.113 OAJ KVM 4 KVM CAF C1 C 0 1 N N S -36.757 -63.040 83.577 0.231 -0.128 -0.875 CAF KVM 5 KVM CAE C2 C 0 1 N N N -35.566 -62.168 83.896 -0.557 -1.435 -0.650 CAE KVM 6 KVM CAB C3 C 0 1 N N N -34.884 -62.834 84.857 -1.881 -0.960 -0.092 CAB KVM 7 KVM OAA O4 O 0 1 N N N -33.848 -62.346 85.302 -2.806 -1.676 0.227 OAA KVM 8 KVM NAC N1 N 0 1 N N N -35.394 -64.080 85.050 -1.868 0.376 -0.006 NAC KVM 9 KVM OAD O5 O 0 1 N N N -34.980 -65.270 85.894 -2.968 1.123 0.481 OAD KVM 10 KVM CAK C4 C 0 1 N N N -36.491 -64.238 84.320 -0.731 0.948 -0.419 CAK KVM 11 KVM OAL O6 O 0 1 N N N -37.081 -65.332 84.270 -0.506 2.139 -0.427 OAL KVM 12 KVM H1 H1 H 0 1 N N N -39.699 -62.858 85.112 2.956 -1.357 -1.188 H1 KVM 13 KVM H2 H2 H 0 1 N N N -38.081 -59.889 84.153 3.362 1.343 0.397 H2 KVM 14 KVM H3 H3 H 0 1 N N N -36.908 -63.193 82.498 0.477 -0.005 -1.929 H3 KVM 15 KVM H4 H4 H 0 1 N N N -34.939 -62.031 83.003 -0.705 -1.961 -1.594 H4 KVM 16 KVM H5 H5 H 0 1 N N N -35.895 -61.186 84.267 -0.045 -2.074 0.069 H5 KVM 17 KVM H6 H6 H 0 1 N N N -35.578 -65.992 85.739 -3.725 0.582 0.745 H6 KVM 18 # # 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 KVM OAI PAG DOUB N N 1 KVM CAF CAE SING N N 2 KVM CAF PAG SING N N 3 KVM CAF CAK SING N N 4 KVM CAE CAB SING N N 5 KVM PAG OAJ SING N N 6 KVM PAG OAH SING N N 7 KVM OAL CAK DOUB N N 8 KVM CAK NAC SING N N 9 KVM CAB NAC SING N N 10 KVM CAB OAA DOUB N N 11 KVM NAC OAD SING N N 12 KVM OAH H1 SING N N 13 KVM OAJ H2 SING N N 14 KVM CAF H3 SING N N 15 KVM CAE H4 SING N N 16 KVM CAE H5 SING N N 17 KVM OAD H6 SING N N 18 # # 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 KVM SMILES ACDLabs 12.01 "OP(O)(=O)C1CC(N(O)C1=O)=O" KVM InChI InChI 1.03 "InChI=1S/C4H6NO6P/c6-3-1-2(12(9,10)11)4(7)5(3)8/h2,8H,1H2,(H2,9,10,11)/t2-/m0/s1" KVM InChIKey InChI 1.03 DIVWAHZZQUETIB-REOHCLBHSA-N KVM SMILES_CANONICAL CACTVS 3.385 "ON1C(=O)C[C@@H](C1=O)[P](O)(O)=O" KVM SMILES CACTVS 3.385 "ON1C(=O)C[CH](C1=O)[P](O)(O)=O" KVM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@@H](C(=O)N(C1=O)O)P(=O)(O)O" KVM SMILES "OpenEye OEToolkits" 2.0.6 "C1C(C(=O)N(C1=O)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 KVM "SYSTEMATIC NAME" ACDLabs 12.01 "[(3S)-1-hydroxy-2,5-dioxopyrrolidin-3-yl]phosphonic acid" KVM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(3~{S})-1-oxidanyl-2,5-bis(oxidanylidene)pyrrolidin-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 KVM "Create component" 2019-01-18 RCSB KVM "Initial release" 2019-11-27 RCSB ##