data_PPH # _chem_comp.id PPH _chem_comp.name "[(1R)-1-amino-2-phenylethyl]phosphonic acid" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H12 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 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 201.160 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PPH _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 1CGH _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 PPH O1 O1 O 0 1 N N N 2.476 6.440 2.895 1.831 0.884 1.298 O1 PPH 1 PPH P1 P1 P 0 1 N N N 2.574 5.957 1.485 1.524 0.568 -0.115 P1 PPH 2 PPH O2 O2 O 0 1 N N N 3.950 5.990 0.805 2.794 0.936 -1.034 O2 PPH 3 PPH C1 C1 C 0 1 N N R 1.941 4.354 1.406 1.152 -1.209 -0.274 C1 PPH 4 PPH N1 N1 N 0 1 N N N 0.722 4.373 2.223 2.354 -1.991 0.047 N1 PPH 5 PPH C2 C2 C 0 1 N N N 1.661 3.880 -0.050 0.027 -1.583 0.693 C2 PPH 6 PPH C3 C3 C 0 1 Y N N 1.114 2.494 -0.103 -1.206 -0.781 0.363 C3 PPH 7 PPH C4 C4 C 0 1 Y N N -0.283 2.267 -0.146 -2.130 -1.273 -0.539 C4 PPH 8 PPH C5 C5 C 0 1 Y N N -0.801 0.958 -0.173 -3.260 -0.537 -0.841 C5 PPH 9 PPH C6 C6 C 0 1 Y N N 0.071 -0.143 -0.159 -3.467 0.691 -0.241 C6 PPH 10 PPH C7 C7 C 0 1 Y N N 1.461 0.064 -0.125 -2.543 1.183 0.662 C7 PPH 11 PPH C8 C8 C 0 1 Y N N 1.978 1.372 -0.093 -1.414 0.445 0.968 C8 PPH 12 PPH O3 O3 O 0 1 N Y N 3.996 6.924 1.535 0.250 1.428 -0.592 O3 PPH 13 PPH H1 H1 H 0 1 N N N 4.595 6.335 1.411 3.049 1.868 -0.998 H1 PPH 14 PPH H2 H2 H 0 1 N N N 2.675 3.627 1.785 0.841 -1.425 -1.296 H2 PPH 15 PPH H3 H3 H 0 1 N Y N 0.303 3.465 2.219 3.091 -1.810 -0.617 H3 PPH 16 PPH H4 H4 H 0 1 N N N 0.954 4.628 3.162 2.663 -1.809 0.990 H4 PPH 17 PPH H5 H5 H 0 1 N N N 0.927 4.562 -0.504 -0.196 -2.646 0.597 H5 PPH 18 PPH H6 H6 H 0 1 N N N 2.606 3.904 -0.612 0.338 -1.367 1.714 H6 PPH 19 PPH H7 H7 H 0 1 N N N -0.960 3.109 -0.158 -1.969 -2.232 -1.008 H7 PPH 20 PPH H8 H8 H 0 1 N N N -1.869 0.801 -0.204 -3.982 -0.921 -1.547 H8 PPH 21 PPH H9 H9 H 0 1 N N N -0.326 -1.147 -0.174 -4.349 1.267 -0.478 H9 PPH 22 PPH H10 H10 H 0 1 N N N 2.133 -0.782 -0.123 -2.704 2.142 1.131 H10 PPH 23 PPH H11 H11 H 0 1 N N N 3.047 1.522 -0.060 -0.694 0.827 1.676 H11 PPH 24 PPH H12 H12 H 0 1 N Y N 4.083 7.316 2.396 -0.009 1.272 -1.511 H12 PPH 25 # 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 PPH O1 P1 DOUB N N 1 PPH P1 O2 SING N N 2 PPH P1 C1 SING N N 3 PPH C1 N1 SING N N 4 PPH C1 C2 SING N N 5 PPH C2 C3 SING N N 6 PPH C3 C4 DOUB Y N 7 PPH C4 C5 SING Y N 8 PPH C5 C6 DOUB Y N 9 PPH C6 C7 SING Y N 10 PPH C7 C8 DOUB Y N 11 PPH C3 C8 SING Y N 12 PPH P1 O3 SING N N 13 PPH O2 H1 SING N N 14 PPH C1 H2 SING N N 15 PPH N1 H3 SING N N 16 PPH N1 H4 SING N N 17 PPH C2 H5 SING N N 18 PPH C2 H6 SING N N 19 PPH C4 H7 SING N N 20 PPH C5 H8 SING N N 21 PPH C6 H9 SING N N 22 PPH C7 H10 SING N N 23 PPH C8 H11 SING N N 24 PPH O3 H12 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 PPH SMILES ACDLabs 12.01 "O=P(O)(O)C(N)Cc1ccccc1" PPH SMILES_CANONICAL CACTVS 3.370 "N[C@@H](Cc1ccccc1)[P](O)(O)=O" PPH SMILES CACTVS 3.370 "N[CH](Cc1ccccc1)[P](O)(O)=O" PPH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)C[C@H](N)P(=O)(O)O" PPH SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CC(N)P(=O)(O)O" PPH InChI InChI 1.03 "InChI=1S/C8H12NO3P/c9-8(13(10,11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,9H2,(H2,10,11,12)/t8-/m1/s1" PPH InChIKey InChI 1.03 FQCNOURLMNHAQN-MRVPVSSYSA-N # 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 PPH "SYSTEMATIC NAME" ACDLabs 12.01 "[(1R)-1-amino-2-phenylethyl]phosphonic acid" PPH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(1R)-1-azanyl-2-phenyl-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 PPH "Create component" 1999-07-08 RCSB PPH "Modify aromatic_flag" 2011-06-04 RCSB PPH "Modify descriptor" 2011-06-04 RCSB #