data_QD7 # _chem_comp.id QD7 _chem_comp.name "(R)-(3-aminopropyl)methylphosphinic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H12 N O2 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-16 _chem_comp.pdbx_modified_date 2020-06-05 _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 137.117 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QD7 _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 6UO9 _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 QD7 CAB C1 C 0 1 N N N 125.101 128.265 202.627 2.787 0.575 -0.183 CAB QD7 1 QD7 CAC C2 C 0 1 N N N 126.325 129.147 202.561 1.454 -0.132 0.071 CAC QD7 2 QD7 CAD C3 C 0 1 N N N 126.738 129.551 203.958 0.302 0.818 -0.262 CAD QD7 3 QD7 CAG C4 C 0 1 N N N 127.579 132.174 203.325 -2.656 1.153 -0.212 CAG QD7 4 QD7 NAA N1 N 0 1 N N N 124.718 127.921 201.257 3.894 -0.338 0.136 NAA QD7 5 QD7 OAF O1 O 0 1 N N N 128.832 130.786 205.198 -1.443 -1.257 -0.983 OAF QD7 6 QD7 OAH O2 O 0 1 N N N 129.127 129.969 202.785 -1.320 -0.530 1.431 OAH QD7 7 QD7 PAE P1 P 0 1 N N N 128.158 130.538 203.752 -1.286 -0.024 0.040 PAE QD7 8 QD7 H1 H1 H 0 1 N N N 124.279 128.804 203.121 2.849 0.869 -1.230 H1 QD7 9 QD7 H2 H2 H 0 1 N N N 125.331 127.349 203.192 2.854 1.461 0.448 H2 QD7 10 QD7 H3 H3 H 0 1 N N N 127.147 128.596 202.082 1.388 -1.018 -0.560 H3 QD7 11 QD7 H4 H4 H 0 1 N N N 126.095 130.048 201.973 1.392 -0.426 1.118 H4 QD7 12 QD7 H5 H5 H 0 1 N N N 125.937 130.126 204.445 0.369 1.705 0.369 H5 QD7 13 QD7 H6 H6 H 0 1 N N N 126.971 128.662 204.563 0.364 1.112 -1.309 H6 QD7 14 QD7 H7 H7 H 0 1 N N N 126.868 132.523 204.088 -2.550 1.988 0.481 H7 QD7 15 QD7 H8 H8 H 0 1 N N N 128.434 132.865 203.278 -2.631 1.525 -1.237 H8 QD7 16 QD7 H9 H9 H 0 1 N N N 127.079 132.142 202.346 -3.605 0.649 -0.032 H9 QD7 17 QD7 H10 H10 H 0 1 N N N 123.907 127.336 201.274 3.818 -1.196 -0.389 H10 QD7 18 QD7 H11 H11 H 0 1 N N N 124.514 128.757 200.748 4.786 0.106 -0.023 H11 QD7 19 QD7 H13 H13 H 0 1 N N N 129.744 130.520 205.173 -2.267 -1.752 -0.880 H13 QD7 20 # # 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 QD7 NAA CAB SING N N 1 QD7 CAC CAB SING N N 2 QD7 CAC CAD SING N N 3 QD7 OAH PAE DOUB N N 4 QD7 CAG PAE SING N N 5 QD7 PAE CAD SING N N 6 QD7 PAE OAF SING N N 7 QD7 CAB H1 SING N N 8 QD7 CAB H2 SING N N 9 QD7 CAC H3 SING N N 10 QD7 CAC H4 SING N N 11 QD7 CAD H5 SING N N 12 QD7 CAD H6 SING N N 13 QD7 CAG H7 SING N N 14 QD7 CAG H8 SING N N 15 QD7 CAG H9 SING N N 16 QD7 NAA H10 SING N N 17 QD7 NAA H11 SING N N 18 QD7 OAF H13 SING N N 19 # # 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 QD7 SMILES ACDLabs 12.01 "C(CCP(C)(O)=O)N" QD7 InChI InChI 1.03 "InChI=1S/C4H12NO2P/c1-8(6,7)4-2-3-5/h2-5H2,1H3,(H,6,7)" QD7 InChIKey InChI 1.03 NHVRIDDXGZPJTJ-UHFFFAOYSA-N QD7 SMILES_CANONICAL CACTVS 3.385 "C[P](O)(=O)CCCN" QD7 SMILES CACTVS 3.385 "C[P](O)(=O)CCCN" QD7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CP(=O)(CCCN)O" QD7 SMILES "OpenEye OEToolkits" 2.0.7 "CP(=O)(CCCN)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 QD7 "SYSTEMATIC NAME" ACDLabs 12.01 "(R)-(3-aminopropyl)methylphosphinic acid" QD7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-azanylpropyl(methyl)phosphinic 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 QD7 "Create component" 2019-10-16 RCSB QD7 "Initial release" 2020-06-10 RCSB ##