data_MPH # _chem_comp.id MPH _chem_comp.name "(1-AMINO-3-METHYLSULFANYL-PROPYL)-PHOSPHONIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H12 N O3 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "METHIONINE PHOSPHONATE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-28 _chem_comp.pdbx_modified_date 2021-03-01 _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 185.182 _chem_comp.one_letter_code X _chem_comp.three_letter_code MPH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1C23 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 MPH N N N 0 1 N N N 20.241 -15.409 9.201 -2.185 0.215 -1.797 N MPH 1 MPH CA CA C 0 1 N N R 20.790 -14.069 8.949 -1.061 0.585 -0.925 CA MPH 2 MPH CB CB C 0 1 N N N 22.207 -14.105 8.327 -1.286 0.002 0.471 CB MPH 3 MPH CG CG C 0 1 N N N 23.285 -14.520 9.333 -0.116 0.387 1.378 CG MPH 4 MPH SD SD S 0 1 N N N 24.836 -14.573 8.425 -0.382 -0.302 3.034 SD MPH 5 MPH CE CE C 0 1 N N N 25.971 -14.363 9.806 1.113 0.294 3.869 CE MPH 6 MPH O1 O1 O 0 1 N N N 18.310 -13.357 8.465 0.397 -1.552 -1.707 O1 MPH 7 MPH O2 O2 O 0 1 N N N 19.916 -13.736 6.400 0.725 0.534 -3.088 O2 MPH 8 MPH O3 O3 O 0 1 N N N 20.080 -11.615 7.951 1.719 0.327 -0.663 O3 MPH 9 MPH P P P 0 1 N N N 19.764 -13.157 7.865 0.488 -0.078 -1.618 P MPH 10 MPH H H H 0 1 N N N 19.307 -15.385 9.610 -3.026 0.510 -1.325 H MPH 11 MPH HN2 HN2 H 0 1 N N N 20.877 -15.961 9.775 -2.208 -0.792 -1.828 HN2 MPH 12 MPH HA HA H 0 1 N N N 20.842 -13.581 9.950 -0.994 1.671 -0.860 HA MPH 13 MPH HB1 1HB H 0 1 N N N 22.230 -14.758 7.423 -1.353 -1.083 0.405 HB1 MPH 14 MPH HB2 2HB H 0 1 N N N 22.459 -13.129 7.850 -2.213 0.399 0.885 HB2 MPH 15 MPH HG1 1HG H 0 1 N N N 23.323 -13.865 10.234 -0.049 1.473 1.444 HG1 MPH 16 MPH HG2 2HG H 0 1 N N N 23.051 -15.472 9.863 0.810 -0.008 0.964 HG2 MPH 17 MPH HE1 1HE H 0 1 N N N 26.932 -14.395 9.242 1.110 -0.042 4.905 HE1 MPH 18 MPH HE2 2HE H 0 1 N N N 25.805 -13.468 10.450 1.994 -0.098 3.361 HE2 MPH 19 MPH HE3 3HE H 0 1 N N N 25.865 -15.087 10.647 1.134 1.384 3.841 HE3 MPH 20 MPH HO2 HO2 H 0 1 N N N 19.358 -13.240 5.811 1.553 0.159 -3.418 HO2 MPH 21 MPH HO3 HO3 H 0 1 N N N 19.522 -11.119 7.362 1.743 1.293 -0.633 HO3 MPH 22 # # 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 MPH N CA SING N N 1 MPH N H SING N N 2 MPH N HN2 SING N N 3 MPH CA CB SING N N 4 MPH CA P SING N N 5 MPH CA HA SING N N 6 MPH CB CG SING N N 7 MPH CB HB1 SING N N 8 MPH CB HB2 SING N N 9 MPH CG SD SING N N 10 MPH CG HG1 SING N N 11 MPH CG HG2 SING N N 12 MPH SD CE SING N N 13 MPH CE HE1 SING N N 14 MPH CE HE2 SING N N 15 MPH CE HE3 SING N N 16 MPH O1 P DOUB N N 17 MPH O2 P SING N N 18 MPH O2 HO2 SING N N 19 MPH O3 P SING N N 20 MPH O3 HO3 SING N N 21 # # 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 MPH SMILES ACDLabs 10.04 "O=P(O)(O)C(N)CCSC" MPH SMILES_CANONICAL CACTVS 3.341 "CSCC[C@H](N)[P](O)(O)=O" MPH SMILES CACTVS 3.341 "CSCC[CH](N)[P](O)(O)=O" MPH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CSCC[C@H](N)P(=O)(O)O" MPH SMILES "OpenEye OEToolkits" 1.5.0 "CSCCC(N)P(=O)(O)O" MPH InChI InChI 1.03 "InChI=1S/C4H12NO3PS/c1-10-3-2-4(5)9(6,7)8/h4H,2-3,5H2,1H3,(H2,6,7,8)/t4-/m1/s1" MPH InChIKey InChI 1.03 XKCSXHUCPYVQIW-SCSAIBSYSA-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 MPH "SYSTEMATIC NAME" ACDLabs 10.04 "[(1R)-1-amino-3-(methylsulfanyl)propyl]phosphonic acid" MPH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R)-1-amino-3-methylsulfanyl-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 MPH "Create component" 1999-07-28 EBI MPH "Modify descriptor" 2011-06-04 RCSB MPH "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MPH _pdbx_chem_comp_synonyms.name "METHIONINE PHOSPHONATE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##