data_SGB # _chem_comp.id SGB _chem_comp.name "O-[(S)-METHYL(1-METHYLETHOXY)PHOSPHORYL]-L-SERINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H16 N O5 P" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-02-13 _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 225.179 _chem_comp.one_letter_code S _chem_comp.three_letter_code SGB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 SGB N N N 0 1 N N N 25.566 12.376 14.374 -1.820 1.165 1.864 N SGB 1 SGB CA CA C 0 1 N N S 26.658 12.710 13.413 -1.867 -0.222 1.469 CA SGB 2 SGB C C C 0 1 N N N 27.914 11.801 13.530 -0.632 -0.894 2.033 C SGB 3 SGB O O O 0 1 N N N 27.826 10.582 13.392 0.471 -0.373 2.133 O SGB 4 SGB CB CB C 0 1 N N N 27.011 14.202 13.497 -1.912 -0.374 -0.044 CB SGB 5 SGB OG OG O 0 1 N N N 27.549 14.653 12.272 -1.915 -1.751 -0.374 OG SGB 6 SGB O1 O1 O 0 1 N N N 29.743 15.527 13.424 -0.828 -3.884 -1.424 O1 SGB 7 SGB P1 P1 P 0 1 N N S 28.742 15.691 12.213 -0.736 -2.392 -1.280 P1 SGB 8 SGB C1 C1 C 0 1 N N N 29.354 15.120 10.629 -0.796 -1.515 -2.830 C1 SGB 9 SGB O2 O2 O 0 1 N N N 28.092 17.161 12.147 0.605 -1.864 -0.543 O2 SGB 10 SGB C2 C2 C 0 1 N N N 28.782 18.384 12.522 1.858 -2.053 -1.176 C2 SGB 11 SGB C4 C4 C 0 1 N N N 30.236 18.477 12.056 2.957 -1.478 -0.295 C4 SGB 12 SGB C3 C3 C 0 1 N N N 28.031 19.600 11.965 2.065 -3.536 -1.445 C3 SGB 13 SGB OXT OXT O 0 1 N Y N 29.073 12.400 13.770 -0.872 -2.185 2.383 OXT SGB 14 SGB HN1 1HN H 0 1 N N N 25.920 12.379 15.331 -1.368 1.410 2.728 HN1 SGB 15 SGB HN2 2HN H 0 1 N N N 24.742 12.972 14.297 -2.405 1.827 1.384 HN2 SGB 16 SGB HA HA H 0 1 N N N 26.256 12.495 12.396 -2.765 -0.629 1.945 HA SGB 17 SGB HBC1 1HBC H 0 0 N N N 27.691 14.419 14.353 -1.033 0.081 -0.512 HBC1 SGB 18 SGB HBC2 2HBC H 0 0 N N N 26.138 14.817 13.818 -2.809 0.090 -0.469 HBC2 SGB 19 SGB HOT HOT H 0 1 N Y N 29.840 11.845 13.842 -0.095 -2.677 2.723 HOT SGB 20 SGB H1C1 1H1C H 0 0 N N N 28.642 15.092 9.772 -1.559 -0.733 -2.790 H1C1 SGB 21 SGB H1C2 2H1C H 0 0 N N N 29.596 14.037 10.521 0.172 -1.052 -3.038 H1C2 SGB 22 SGB H1C3 3H1C H 0 0 N N N 30.195 15.851 10.587 -1.039 -2.205 -3.642 H1C3 SGB 23 SGB H2 H2 H 0 1 N Y N 28.799 18.369 13.637 1.830 -1.510 -2.127 H2 SGB 24 SGB H4C1 1H4C H 0 0 N N N 30.297 18.324 10.953 3.939 -1.580 -0.767 H4C1 SGB 25 SGB H4C2 2H4C H 0 0 N N N 30.810 17.588 12.408 2.771 -0.416 -0.099 H4C2 SGB 26 SGB H4C3 3H4C H 0 0 N N N 30.765 19.415 12.344 2.983 -1.977 0.680 H4C3 SGB 27 SGB H3C1 1H3C H 0 0 N N N 26.961 19.610 12.278 3.013 -3.718 -1.960 H3C1 SGB 28 SGB H3C2 2H3C H 0 0 N N N 27.877 19.528 10.863 1.250 -3.929 -2.062 H3C2 SGB 29 SGB H3C3 3H3C H 0 0 N N N 28.560 20.538 12.253 2.058 -4.110 -0.512 H3C3 SGB 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 SGB N CA SING N N 1 SGB CA C SING N N 2 SGB C O DOUB N N 3 SGB CA CB SING N N 4 SGB CB OG SING N N 5 SGB OG P1 SING N N 6 SGB O1 P1 DOUB N N 7 SGB P1 C1 SING N N 8 SGB P1 O2 SING N N 9 SGB O2 C2 SING N N 10 SGB C2 C4 SING N N 11 SGB C2 C3 SING N N 12 SGB C OXT SING N N 13 SGB N HN1 SING N N 14 SGB N HN2 SING N N 15 SGB CA HA SING N N 16 SGB CB HBC1 SING N N 17 SGB CB HBC2 SING N N 18 SGB OXT HOT SING N N 19 SGB C1 H1C1 SING N N 20 SGB C1 H1C2 SING N N 21 SGB C1 H1C3 SING N N 22 SGB C2 H2 SING N N 23 SGB C4 H4C1 SING N N 24 SGB C4 H4C2 SING N N 25 SGB C4 H4C3 SING N N 26 SGB C3 H3C1 SING N N 27 SGB C3 H3C2 SING N N 28 SGB C3 H3C3 SING N N 29 # 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 SGB SMILES ACDLabs 10.04 "O=P(OCC(N)C(=O)O)(OC(C)C)C" SGB SMILES_CANONICAL CACTVS 3.341 "CC(C)O[P@@](C)(=O)OC[C@H](N)C(O)=O" SGB SMILES CACTVS 3.341 "CC(C)O[P](C)(=O)OC[CH](N)C(O)=O" SGB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)O[P@](=O)(C)OC[C@@H](C(=O)O)N" SGB SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)OP(=O)(C)OCC(C(=O)O)N" SGB InChI InChI 1.03 "InChI=1S/C7H16NO5P/c1-5(2)13-14(3,11)12-4-6(8)7(9)10/h5-6H,4,8H2,1-3H3,(H,9,10)/t6-,14-/m0/s1" SGB InChIKey InChI 1.03 RQYSKTURKPPJTP-MDAAJZPYSA-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 SGB "SYSTEMATIC NAME" ACDLabs 10.04 "O-[(S)-methyl(1-methylethoxy)phosphoryl]-L-serine" SGB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(methyl-propan-2-yloxy-phosphoryl)oxy-propanoic 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 SGB "Create component" 2007-02-13 EBI SGB "Modify descriptor" 2011-06-04 RCSB #