data_2BW # _chem_comp.id 2BW _chem_comp.name "(S)-(3-aminopropyl)(diethoxymethyl)phosphinic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H20 N O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "CGP 35348" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-19 _chem_comp.pdbx_modified_date 2020-06-17 _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 225.222 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2BW _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 4MR8 _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 2BW O3 O3 O 0 1 N N N -45.445 20.051 -26.105 0.199 0.963 1.404 O3 2BW 1 2BW P P P 0 1 N N N -46.538 21.013 -26.366 0.380 0.574 -0.148 P 2BW 2 2BW O4 O4 O 0 1 N N N -46.032 22.210 -27.302 0.654 1.798 -0.934 O4 2BW 3 2BW C6 C6 C 0 1 N N N -47.909 20.129 -27.128 1.775 -0.586 -0.324 C6 2BW 4 2BW C7 C7 C 0 1 N N N -48.988 21.129 -27.531 3.076 0.115 0.072 C7 2BW 5 2BW C8 C8 C 0 1 N N N -50.004 20.438 -28.422 4.247 -0.859 -0.076 C8 2BW 6 2BW N N N 0 1 N N N -50.887 21.437 -28.993 5.495 -0.185 0.304 N 2BW 7 2BW C3 C3 C 0 1 N N N -47.238 21.689 -24.827 -1.146 -0.213 -0.760 C3 2BW 8 2BW O2 O2 O 0 1 N N N -47.064 20.770 -23.755 -1.493 -1.306 0.093 O2 2BW 9 2BW C4 C4 C 0 1 N N N -48.071 20.837 -22.754 -2.459 -2.197 -0.468 C4 2BW 10 2BW C5 C5 C 0 1 N N N -47.770 19.727 -21.775 -2.846 -3.250 0.572 C5 2BW 11 2BW O1 O1 O 0 1 N N N -46.722 22.982 -24.503 -2.207 0.744 -0.763 O1 2BW 12 2BW C2 C2 C 0 1 N N N -45.339 22.987 -24.105 -2.438 1.360 0.505 C2 2BW 13 2BW C1 C1 C 0 1 N N N -44.767 24.369 -24.301 -3.681 2.250 0.421 C1 2BW 14 2BW H1 H1 H 0 1 N N N -44.656 20.339 -26.549 -0.058 0.221 1.968 H1 2BW 15 2BW H2 H2 H 0 1 N N N -48.326 19.407 -26.410 1.615 -1.448 0.324 H2 2BW 16 2BW H3 H3 H 0 1 N N N -47.551 19.594 -28.020 1.843 -0.919 -1.360 H3 2BW 17 2BW H4 H4 H 0 1 N N N -48.528 21.965 -28.078 3.236 0.977 -0.576 H4 2BW 18 2BW H5 H5 H 0 1 N N N -49.489 21.512 -26.630 3.008 0.447 1.108 H5 2BW 19 2BW H6 H6 H 0 1 N N N -50.591 19.724 -27.827 4.086 -1.720 0.572 H6 2BW 20 2BW H7 H7 H 0 1 N N N -49.483 19.902 -29.229 4.314 -1.191 -1.112 H7 2BW 21 2BW H8 H8 H 0 1 N N N -51.560 20.990 -29.582 5.434 0.189 1.240 H8 2BW 22 2BW H9 H9 H 0 1 N N N -51.359 21.924 -28.258 6.284 -0.808 0.215 H9 2BW 23 2BW H11 H11 H 0 1 N N N -48.314 21.785 -25.035 -0.984 -0.580 -1.773 H11 2BW 24 2BW H12 H12 H 0 1 N N N -48.039 21.812 -22.246 -3.345 -1.634 -0.762 H12 2BW 25 2BW H13 H13 H 0 1 N N N -49.064 20.690 -23.203 -2.035 -2.688 -1.343 H13 2BW 26 2BW H14 H14 H 0 1 N N N -48.523 19.731 -20.973 -3.271 -2.758 1.447 H14 2BW 27 2BW H15 H15 H 0 1 N N N -47.797 18.760 -22.298 -3.583 -3.930 0.143 H15 2BW 28 2BW H16 H16 H 0 1 N N N -46.771 19.882 -21.341 -1.960 -3.813 0.865 H16 2BW 29 2BW H17 H17 H 0 1 N N N -45.261 22.704 -23.045 -2.593 0.590 1.260 H17 2BW 30 2BW H18 H18 H 0 1 N N N -44.778 22.267 -24.719 -1.575 1.967 0.777 H18 2BW 31 2BW H19 H19 H 0 1 N N N -43.710 24.375 -23.997 -3.525 3.020 -0.334 H19 2BW 32 2BW H20 H20 H 0 1 N N N -44.846 24.651 -25.361 -4.544 1.643 0.149 H20 2BW 33 2BW H21 H21 H 0 1 N N N -45.329 25.089 -23.687 -3.857 2.719 1.389 H21 2BW 34 # # 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 2BW N C8 SING N N 1 2BW C8 C7 SING N N 2 2BW C7 C6 SING N N 3 2BW O4 P DOUB N N 4 2BW C6 P SING N N 5 2BW P O3 SING N N 6 2BW P C3 SING N N 7 2BW C3 O1 SING N N 8 2BW C3 O2 SING N N 9 2BW O1 C2 SING N N 10 2BW C1 C2 SING N N 11 2BW O2 C4 SING N N 12 2BW C4 C5 SING N N 13 2BW O3 H1 SING N N 14 2BW C6 H2 SING N N 15 2BW C6 H3 SING N N 16 2BW C7 H4 SING N N 17 2BW C7 H5 SING N N 18 2BW C8 H6 SING N N 19 2BW C8 H7 SING N N 20 2BW N H8 SING N N 21 2BW N H9 SING N N 22 2BW C3 H11 SING N N 23 2BW C4 H12 SING N N 24 2BW C4 H13 SING N N 25 2BW C5 H14 SING N N 26 2BW C5 H15 SING N N 27 2BW C5 H16 SING N N 28 2BW C2 H17 SING N N 29 2BW C2 H18 SING N N 30 2BW C1 H19 SING N N 31 2BW C1 H20 SING N N 32 2BW C1 H21 SING N N 33 # # 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 2BW SMILES ACDLabs 12.01 "O=P(O)(CCCN)C(OCC)OCC" 2BW InChI InChI 1.03 "InChI=1S/C8H20NO4P/c1-3-12-8(13-4-2)14(10,11)7-5-6-9/h8H,3-7,9H2,1-2H3,(H,10,11)" 2BW InChIKey InChI 1.03 QIIVUOWTHWIXFO-UHFFFAOYSA-N 2BW SMILES_CANONICAL CACTVS 3.385 "CCOC(OCC)[P](O)(=O)CCCN" 2BW SMILES CACTVS 3.385 "CCOC(OCC)[P](O)(=O)CCCN" 2BW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOC(OCC)P(=O)(CCCN)O" 2BW SMILES "OpenEye OEToolkits" 1.7.6 "CCOC(OCC)P(=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 2BW "SYSTEMATIC NAME" ACDLabs 12.01 "(S)-(3-aminopropyl)(diethoxymethyl)phosphinic acid" 2BW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-azanylpropyl(diethoxymethyl)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 2BW "Create component" 2013-09-19 RCSB 2BW "Initial release" 2013-12-11 RCSB 2BW "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2BW _pdbx_chem_comp_synonyms.name "CGP 35348" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##