data_2X0 # _chem_comp.id 2X0 _chem_comp.name "[(1R)-1-amino-3-phenylpropyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H14 N O3 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-26 _chem_comp.pdbx_modified_date 2014-06-20 _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 215.186 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2X0 _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 4PW4 _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 2X0 C6 C6 C 0 1 N N N 13.382 43.838 -22.755 0.558 0.148 -0.705 C6 2X0 1 2X0 C8 C8 C 0 1 Y N N 14.267 42.830 -22.418 2.010 0.004 -0.328 C8 2X0 2 2X0 C3 C3 C 0 1 N N R 11.299 44.373 -23.627 -1.614 1.218 -0.088 C3 2X0 3 2X0 O11 O11 O 0 1 N N N 9.032 44.899 -24.797 -2.208 -1.050 1.260 O11 2X0 4 2X0 P11 P11 P 0 1 N N N 9.488 44.071 -23.663 -2.414 -0.420 -0.063 P11 2X0 5 2X0 O12 O12 O 0 1 N N N 9.112 44.384 -22.374 -3.991 -0.251 -0.337 O12 2X0 6 2X0 O13 O13 O 0 1 N N N 9.353 42.649 -23.866 -1.767 -1.350 -1.207 O13 2X0 7 2X0 N10 N10 N 0 1 N N N 11.518 45.876 -23.448 -2.284 2.105 0.873 N10 2X0 8 2X0 C1 C1 C 0 1 N N N 11.925 43.548 -22.552 -0.140 1.072 0.295 C1 2X0 9 2X0 C17 C17 C 0 1 Y N N 15.036 42.961 -21.234 2.404 -1.007 0.528 C17 2X0 10 2X0 C18 C18 C 0 1 Y N N 15.997 42.000 -20.911 3.736 -1.139 0.874 C18 2X0 11 2X0 C19 C19 C 0 1 Y N N 16.178 40.879 -21.775 4.673 -0.260 0.364 C19 2X0 12 2X0 C20 C20 C 0 1 Y N N 15.405 40.758 -22.950 4.278 0.751 -0.492 C20 2X0 13 2X0 C21 C21 C 0 1 Y N N 14.470 41.754 -23.285 2.947 0.880 -0.842 C21 2X0 14 2X0 H1 H1 H 0 1 N N N 13.531 44.070 -23.820 0.483 0.574 -1.706 H1 2X0 15 2X0 H2 H2 H 0 1 N N N 13.634 44.720 -22.148 0.079 -0.831 -0.691 H2 2X0 16 2X0 H3 H3 H 0 1 N N N 11.680 44.061 -24.610 -1.689 1.644 -1.088 H3 2X0 17 2X0 H4 H4 H 0 1 N N N 8.561 45.158 -22.383 -4.482 -1.085 -0.338 H4 2X0 18 2X0 H5 H5 H 0 1 N N N 8.981 42.485 -24.725 -1.865 -0.999 -2.102 H5 2X0 19 2X0 H6 H6 H 0 1 N N N 12.499 46.070 -23.425 -2.228 1.732 1.809 H6 2X0 20 2X0 H7 H7 H 0 1 N N N 11.099 46.367 -24.212 -1.901 3.037 0.832 H7 2X0 21 2X0 H9 H9 H 0 1 N N N 11.588 43.867 -21.555 -0.065 0.646 1.296 H9 2X0 22 2X0 H10 H10 H 0 1 N N N 11.706 42.479 -22.689 0.338 2.051 0.280 H10 2X0 23 2X0 H11 H11 H 0 1 N N N 14.878 43.806 -20.580 1.672 -1.694 0.927 H11 2X0 24 2X0 H12 H12 H 0 1 N N N 16.596 42.104 -20.018 4.044 -1.929 1.543 H12 2X0 25 2X0 H13 H13 H 0 1 N N N 16.908 40.122 -21.530 5.714 -0.363 0.635 H13 2X0 26 2X0 H14 H14 H 0 1 N N N 15.532 39.899 -23.593 5.010 1.438 -0.890 H14 2X0 27 2X0 H15 H15 H 0 1 N N N 13.912 41.687 -24.207 2.639 1.670 -1.511 H15 2X0 28 # 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 2X0 O11 P11 DOUB N N 1 2X0 O13 P11 SING N N 2 2X0 P11 C3 SING N N 3 2X0 P11 O12 SING N N 4 2X0 C3 N10 SING N N 5 2X0 C3 C1 SING N N 6 2X0 C21 C20 DOUB Y N 7 2X0 C21 C8 SING Y N 8 2X0 C20 C19 SING Y N 9 2X0 C6 C1 SING N N 10 2X0 C6 C8 SING N N 11 2X0 C8 C17 DOUB Y N 12 2X0 C19 C18 DOUB Y N 13 2X0 C17 C18 SING Y N 14 2X0 C6 H1 SING N N 15 2X0 C6 H2 SING N N 16 2X0 C3 H3 SING N N 17 2X0 O12 H4 SING N N 18 2X0 O13 H5 SING N N 19 2X0 N10 H6 SING N N 20 2X0 N10 H7 SING N N 21 2X0 C1 H9 SING N N 22 2X0 C1 H10 SING N N 23 2X0 C17 H11 SING N N 24 2X0 C18 H12 SING N N 25 2X0 C19 H13 SING N N 26 2X0 C20 H14 SING N N 27 2X0 C21 H15 SING N N 28 # 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 2X0 SMILES ACDLabs 12.01 "O=P(O)(O)C(N)CCc1ccccc1" 2X0 InChI InChI 1.03 "InChI=1S/C9H14NO3P/c10-9(14(11,12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,10H2,(H2,11,12,13)/t9-/m1/s1" 2X0 InChIKey InChI 1.03 NAPHUBPIUWHFCT-SECBINFHSA-N 2X0 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCc1ccccc1)[P](O)(O)=O" 2X0 SMILES CACTVS 3.385 "N[CH](CCc1ccccc1)[P](O)(O)=O" 2X0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC[C@H](N)P(=O)(O)O" 2X0 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCC(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 2X0 "SYSTEMATIC NAME" ACDLabs 12.01 "[(1R)-1-amino-3-phenylpropyl]phosphonic acid" 2X0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(1R)-1-azanyl-3-phenyl-propyl]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 2X0 "Create component" 2014-03-26 RCSB 2X0 "Initial release" 2014-06-25 RCSB #