data_KVP # _chem_comp.id KVP _chem_comp.name "(2R)-2-hydroxy-N,N,N-trimethyl-2-phosphonoethan-1-aminium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H15 N O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2019-01-18 _chem_comp.pdbx_modified_date 2019-03-01 _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 184.151 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KVP _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 6NPA _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 KVP C1 C1 C 0 1 N N R 25.083 58.251 -23.396 -0.077 0.347 -0.376 C1 KVP 1 KVP C2 C2 C 0 1 N N N 24.916 59.023 -24.721 0.914 -0.494 0.431 C2 KVP 2 KVP N3 N1 N 1 1 N N N 25.475 58.425 -25.968 2.284 -0.183 0.002 N3 KVP 3 KVP P4 P1 P 0 1 N N N 24.961 59.423 -22.003 -1.780 -0.146 0.048 P4 KVP 4 KVP C5 C3 C 0 1 N N N 24.591 57.361 -26.483 2.392 -0.359 -1.453 C5 KVP 5 KVP C6 C4 C 0 1 N N N 26.839 57.889 -25.784 2.603 1.207 0.352 C6 KVP 6 KVP C8 C5 C 0 1 N N N 25.547 59.489 -26.991 3.225 -1.087 0.676 C8 KVP 7 KVP O9 O1 O 0 1 N N N 24.095 60.562 -22.498 -2.024 0.110 1.486 O9 KVP 8 KVP O10 O2 O 0 1 N N N 26.382 59.858 -21.722 -2.822 0.708 -0.833 O10 KVP 9 KVP O11 O3 O 0 1 N N N 24.311 58.684 -20.867 -1.977 -1.714 -0.259 O11 KVP 10 KVP O1 O4 O 0 1 N N N 24.083 57.226 -23.201 0.109 1.730 -0.068 O1 KVP 11 KVP H1 H1 H 0 1 N N N 26.095 57.821 -23.350 0.093 0.186 -1.441 H1 KVP 12 KVP H2 H2 H 0 1 N N N 25.395 60.004 -24.588 0.805 -0.265 1.491 H2 KVP 13 KVP H3 H3 H 0 1 N N N 23.837 59.161 -24.883 0.712 -1.552 0.265 H3 KVP 14 KVP H4 H4 H 0 1 N N N 24.518 56.553 -25.740 3.439 -0.295 -1.749 H4 KVP 15 KVP H5 H5 H 0 1 N N N 23.590 57.776 -26.673 1.995 -1.335 -1.731 H5 KVP 16 KVP H6 H6 H 0 1 N N N 25.006 56.961 -27.420 1.824 0.422 -1.957 H6 KVP 17 KVP H7 H7 H 0 1 N N N 26.821 57.092 -25.026 2.404 1.370 1.411 H7 KVP 18 KVP H8 H8 H 0 1 N N N 27.204 57.480 -26.738 3.656 1.401 0.146 H8 KVP 19 KVP H9 H9 H 0 1 N N N 27.508 58.696 -25.451 1.987 1.883 -0.242 H9 KVP 20 KVP H10 H10 H 0 1 N N N 26.201 60.298 -26.634 3.145 -0.956 1.755 H10 KVP 21 KVP H11 H11 H 0 1 N N N 25.955 59.073 -27.924 2.988 -2.118 0.416 H11 KVP 22 KVP H12 H12 H 0 1 N N N 24.539 59.888 -27.177 4.242 -0.856 0.357 H12 KVP 23 KVP H13 H13 H 0 1 N N N 26.473 60.784 -21.911 -3.750 0.498 -0.659 H13 KVP 24 KVP H14 H14 H 0 1 N N N 23.469 59.078 -20.673 -1.832 -1.955 -1.184 H14 KVP 25 KVP H15 H15 H 0 1 N N N 24.236 56.787 -22.373 -0.104 1.961 0.847 H15 KVP 26 # # 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 KVP C8 N3 SING N N 1 KVP C5 N3 SING N N 2 KVP N3 C6 SING N N 3 KVP N3 C2 SING N N 4 KVP C2 C1 SING N N 5 KVP C1 O1 SING N N 6 KVP C1 P4 SING N N 7 KVP O9 P4 DOUB N N 8 KVP P4 O10 SING N N 9 KVP P4 O11 SING N N 10 KVP C1 H1 SING N N 11 KVP C2 H2 SING N N 12 KVP C2 H3 SING N N 13 KVP C5 H4 SING N N 14 KVP C5 H5 SING N N 15 KVP C5 H6 SING N N 16 KVP C6 H7 SING N N 17 KVP C6 H8 SING N N 18 KVP C6 H9 SING N N 19 KVP C8 H10 SING N N 20 KVP C8 H11 SING N N 21 KVP C8 H12 SING N N 22 KVP O10 H13 SING N N 23 KVP O11 H14 SING N N 24 KVP O1 H15 SING N N 25 # # 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 KVP SMILES ACDLabs 12.01 "C(O)(P(O)(O)=O)C[N+](C)(C)C" KVP InChI InChI 1.03 "InChI=1S/C5H14NO4P/c1-6(2,3)4-5(7)11(8,9)10/h5,7H,4H2,1-3H3,(H-,8,9,10)/p+1/t5-/m1/s1" KVP InChIKey InChI 1.03 YJIOAKRBBHTUPD-RXMQYKEDSA-O KVP SMILES_CANONICAL CACTVS 3.385 "C[N+](C)(C)C[C@H](O)[P](O)(O)=O" KVP SMILES CACTVS 3.385 "C[N+](C)(C)C[CH](O)[P](O)(O)=O" KVP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[N+](C)(C)C[C@H](O)P(=O)(O)O" KVP SMILES "OpenEye OEToolkits" 2.0.6 "C[N+](C)(C)CC(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 KVP "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-hydroxy-N,N,N-trimethyl-2-phosphonoethan-1-aminium" KVP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "trimethyl-[(2~{R})-2-oxidanyl-2-phosphono-ethyl]azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KVP "Create component" 2019-01-18 RCSB KVP "Initial release" 2019-03-06 RCSB ##