data_5HR # _chem_comp.id 5HR _chem_comp.name "[(1R)-1-amino-2-(benzylamino)ethyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H15 N2 O3 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-25 _chem_comp.pdbx_modified_date 2015-11-20 _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 230.201 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5HR _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 5DYF _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 5HR N1 N1 N 0 1 N N N 12.539 -42.501 -15.778 -0.107 -0.781 -0.415 N1 5HR 1 5HR C20 C1 C 0 1 Y N N 15.041 -42.116 -16.123 -2.487 -0.305 -0.529 C20 5HR 2 5HR C21 C2 C 0 1 Y N N 15.275 -42.908 -17.287 -3.267 -1.087 0.303 C21 5HR 3 5HR C22 C3 C 0 1 Y N N 16.342 -42.607 -18.170 -4.350 -0.533 0.958 C22 5HR 4 5HR C24 C4 C 0 1 Y N N 16.978 -40.714 -16.748 -3.871 1.588 -0.045 C24 5HR 5 5HR O10 O1 O 0 1 N N N 8.922 -44.698 -16.503 1.371 1.175 0.697 O10 5HR 6 5HR P4 P1 P 0 1 N N N 9.529 -44.213 -15.199 2.594 0.562 0.132 P4 5HR 7 5HR O8 O2 O 0 1 N N N 9.470 -42.727 -15.041 2.976 1.300 -1.247 O8 5HR 8 5HR O9 O3 O 0 1 N N N 8.950 -44.967 -13.980 3.806 0.719 1.179 O9 5HR 9 5HR C3 C5 C 0 1 N N R 11.417 -44.698 -15.175 2.294 -1.208 -0.189 C3 5HR 10 5HR N6 N2 N 0 1 N N N 11.571 -46.160 -15.385 2.063 -1.904 1.084 N6 5HR 11 5HR C2 C6 C 0 1 N N N 12.201 -43.929 -16.251 1.064 -1.362 -1.086 C2 5HR 12 5HR C1 C7 C 0 1 N N N 13.877 -42.401 -15.114 -1.310 -0.911 -1.248 C1 5HR 13 5HR C25 C8 C 0 1 Y N N 15.892 -41.022 -15.862 -2.791 1.032 -0.705 C25 5HR 14 5HR C23 C9 C 0 1 Y N N 17.202 -41.508 -17.897 -4.654 0.804 0.782 C23 5HR 15 5HR H11 H1 H 0 1 N N N 12.532 -41.893 -16.572 -0.249 -1.199 0.493 H11 5HR 16 5HR H211 H3 H 0 0 N N N 14.630 -43.748 -17.498 -3.029 -2.132 0.440 H211 5HR 17 5HR H221 H4 H 0 0 N N N 16.502 -43.212 -19.050 -4.960 -1.144 1.607 H221 5HR 18 5HR H241 H5 H 0 0 N N N 17.625 -39.875 -16.537 -4.109 2.633 -0.183 H241 5HR 19 5HR H2 H6 H 0 1 N N N 9.053 -42.343 -15.804 3.150 2.246 -1.151 H2 5HR 20 5HR H3 H7 H 0 1 N N N 8.311 -45.605 -14.276 4.642 0.339 0.874 H3 5HR 21 5HR H31 H8 H 0 1 N N N 11.780 -44.413 -14.176 3.162 -1.639 -0.687 H31 5HR 22 5HR H62 H9 H 0 1 N N N 11.059 -46.654 -14.682 2.885 -1.872 1.668 H62 5HR 23 5HR H61 H10 H 0 1 N N N 11.219 -46.406 -16.288 1.262 -1.522 1.565 H61 5HR 24 5HR H22 H12 H 0 1 N N N 11.592 -43.870 -17.165 0.884 -2.420 -1.277 H22 5HR 25 5HR H21 H13 H 0 1 N N N 13.136 -44.467 -16.467 1.235 -0.845 -2.030 H21 5HR 26 5HR H12 H14 H 0 1 N N N 14.084 -43.350 -14.599 -1.155 -0.391 -2.194 H12 5HR 27 5HR H13 H15 H 0 1 N N N 13.843 -41.584 -14.378 -1.506 -1.966 -1.441 H13 5HR 28 5HR H251 H16 H 0 0 N N N 15.725 -40.411 -14.988 -2.185 1.642 -1.358 H251 5HR 29 5HR H231 H17 H 0 0 N N N 18.021 -41.281 -18.563 -5.501 1.238 1.293 H231 5HR 30 # 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 5HR C22 C23 DOUB Y N 1 5HR C22 C21 SING Y N 2 5HR C23 C24 SING Y N 3 5HR C21 C20 DOUB Y N 4 5HR C24 C25 DOUB Y N 5 5HR O10 P4 DOUB N N 6 5HR C2 N1 SING N N 7 5HR C2 C3 SING N N 8 5HR C20 C25 SING Y N 9 5HR C20 C1 SING N N 10 5HR N1 C1 SING N N 11 5HR N6 C3 SING N N 12 5HR P4 C3 SING N N 13 5HR P4 O8 SING N N 14 5HR P4 O9 SING N N 15 5HR N1 H11 SING N N 16 5HR C21 H211 SING N N 17 5HR C22 H221 SING N N 18 5HR C24 H241 SING N N 19 5HR O8 H2 SING N N 20 5HR O9 H3 SING N N 21 5HR C3 H31 SING N N 22 5HR N6 H62 SING N N 23 5HR N6 H61 SING N N 24 5HR C2 H22 SING N N 25 5HR C2 H21 SING N N 26 5HR C1 H12 SING N N 27 5HR C1 H13 SING N N 28 5HR C25 H251 SING N N 29 5HR C23 H231 SING N N 30 # 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 5HR SMILES ACDLabs 12.01 "N(Cc1ccccc1)CC(P(=O)(O)O)N" 5HR InChI InChI 1.03 "InChI=1S/C9H15N2O3P/c10-9(15(12,13)14)7-11-6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2,(H2,12,13,14)/t9-/m1/s1" 5HR InChIKey InChI 1.03 TYSJLDXCWVWYDI-SECBINFHSA-N 5HR SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CNCc1ccccc1)[P](O)(O)=O" 5HR SMILES CACTVS 3.385 "N[CH](CNCc1ccccc1)[P](O)(O)=O" 5HR SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CNC[C@H](N)P(=O)(O)O" 5HR SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CNCC(N)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 5HR "SYSTEMATIC NAME" ACDLabs 12.01 "[(1R)-1-amino-2-(benzylamino)ethyl]phosphonic acid" 5HR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(1R)-1-azanyl-2-[(phenylmethyl)amino]ethyl]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 5HR "Create component" 2015-09-25 RCSB 5HR "Initial release" 2015-11-25 RCSB #