data_SBG # _chem_comp.id SBG _chem_comp.name "O-[(S)-HYDROXY(METHYL)PHOSPHORYL]-L-SERINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H10 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 2012-06-12 _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 183.100 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SBG _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 ? _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 SBG N N N 0 1 N N N 25.642 12.333 14.303 1.771 1.847 0.285 N SBG 1 SBG CA CA C 0 1 N N S 26.751 12.594 13.330 1.720 0.401 0.541 CA SBG 2 SBG CB CB C 0 1 N N N 27.034 14.095 13.197 0.501 -0.199 -0.161 CB SBG 3 SBG OG OG O 0 1 N N N 27.800 14.399 12.031 -0.692 0.330 0.422 OG SBG 4 SBG C C C 0 1 N N N 28.026 11.703 13.567 2.974 -0.247 0.012 C SBG 5 SBG O O O 0 1 N N N 27.949 10.476 13.383 3.642 0.319 -0.821 O SBG 6 SBG O2 O2 O 0 1 N N N 28.222 16.906 12.458 -2.287 0.161 -1.527 O2 SBG 7 SBG P1 P1 P 0 1 N N N 28.881 15.556 12.346 -2.168 -0.084 -0.072 P1 SBG 8 SBG O1 O1 O 0 1 N N N 29.756 15.097 13.491 -2.417 -1.645 0.232 O1 SBG 9 SBG C1 C1 C 0 1 N N N 29.697 15.311 10.753 -3.408 0.914 0.816 C1 SBG 10 SBG OXT OXT O 0 1 N Y N 29.160 12.282 13.973 3.348 -1.454 0.465 OXT SBG 11 SBG HN1 HN1 H 0 1 N N N 25.480 11.348 14.369 1.841 2.036 -0.703 HN1 SBG 12 SBG HN2 HN2 H 0 1 N Y N 25.897 12.690 15.202 0.972 2.313 0.688 HN2 SBG 13 SBG HA HA H 0 1 N N N 26.365 12.282 12.348 1.646 0.224 1.614 HA SBG 14 SBG HBC1 HBC1 H 0 0 N N N 26.076 14.632 13.141 0.530 0.054 -1.220 HBC1 SBG 15 SBG HBC2 HBC2 H 0 0 N N N 27.591 14.430 14.084 0.512 -1.283 -0.045 HBC2 SBG 16 SBG HOT HOT H 0 1 N Y N 29.833 11.620 14.081 4.160 -1.829 0.096 HOT SBG 17 SBG H1 H1 H 0 1 N N N 29.771 15.765 14.166 -3.288 -1.964 -0.041 H1 SBG 18 SBG H1C1 H1C1 H 0 0 N N N 30.542 16.009 10.662 -3.239 1.971 0.610 H1C1 SBG 19 SBG H1C2 H1C2 H 0 0 N N N 30.067 14.277 10.686 -4.407 0.634 0.481 H1C2 SBG 20 SBG H1C3 H1C3 H 0 0 N N N 28.979 15.497 9.941 -3.320 0.734 1.887 H1C3 SBG 21 # 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 SBG N CA SING N N 1 SBG CA CB SING N N 2 SBG CB OG SING N N 3 SBG CA C SING N N 4 SBG C O DOUB N N 5 SBG OG P1 SING N N 6 SBG O2 P1 DOUB N N 7 SBG P1 O1 SING N N 8 SBG P1 C1 SING N N 9 SBG C OXT SING N N 10 SBG N HN1 SING N N 11 SBG N HN2 SING N N 12 SBG CA HA SING N N 13 SBG CB HBC1 SING N N 14 SBG CB HBC2 SING N N 15 SBG OXT HOT SING N N 16 SBG O1 H1 SING N N 17 SBG C1 H1C1 SING N N 18 SBG C1 H1C2 SING N N 19 SBG C1 H1C3 SING N N 20 # 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 SBG SMILES ACDLabs 12.01 "O=P(OCC(C(=O)O)N)(O)C" SBG InChI InChI 1.03 "InChI=1S/C4H10NO5P/c1-11(8,9)10-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)(H,8,9)/t3-/m0/s1" SBG InChIKey InChI 1.03 GQKAGYTWOXMURY-VKHMYHEASA-N SBG SMILES_CANONICAL CACTVS 3.370 "C[P](O)(=O)OC[C@H](N)C(O)=O" SBG SMILES CACTVS 3.370 "C[P](O)(=O)OC[CH](N)C(O)=O" SBG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[P@](=O)(O)OC[C@@H](C(=O)O)N" SBG SMILES "OpenEye OEToolkits" 1.7.6 "CP(=O)(O)OCC(C(=O)O)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 SBG "SYSTEMATIC NAME" ACDLabs 12.01 "O-[(S)-hydroxy(methyl)phosphoryl]-L-serine" SBG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-3-[methyl(oxidanyl)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 SBG "Create component" 2007-02-13 RCSB SBG "Modify descriptor" 2011-06-04 RCSB SBG "Modify parent residue" 2012-06-12 RCSB SBG "Modify leaving atom flag" 2012-06-12 RCSB #