data_SVX # _chem_comp.id SVX _chem_comp.name "O-[(R)-ETHOXY(METHYL)PHOSPHORYL]-L-SERINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H14 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 211.153 _chem_comp.one_letter_code S _chem_comp.three_letter_code SVX _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 SVX N N N 0 1 N N N 25.625 12.692 14.426 -2.069 0.138 1.878 N SVX 1 SVX CA CA C 0 1 N N S 26.711 12.934 13.453 -2.109 0.568 0.474 CA SVX 2 SVX C C C 0 1 N N N 27.986 12.068 13.705 -3.254 -0.115 -0.229 C SVX 3 SVX CB CB C 0 1 N N N 26.979 14.432 13.293 -0.793 0.192 -0.211 CB SVX 4 SVX O O O 0 1 N N N 27.915 10.846 13.579 -3.733 -1.122 0.236 O SVX 5 SVX OG OG O 0 1 N N N 27.593 14.703 12.041 0.279 0.928 0.380 OG SVX 6 SVX P1 P1 P 0 1 N N R 28.738 15.805 12.239 1.810 0.782 -0.097 P1 SVX 7 SVX C4 C4 C 0 1 N N N 29.661 15.435 10.737 2.842 1.990 0.797 C4 SVX 8 SVX OXT OXT O 0 1 N Y N 29.123 12.661 14.067 -3.741 0.396 -1.370 OXT SVX 9 SVX C2 C2 C 0 1 N N N 29.272 18.220 13.054 1.794 -1.871 -0.412 C2 SVX 10 SVX O6 O6 O 0 1 N N N 29.524 15.456 13.571 1.901 1.037 -1.551 O6 SVX 11 SVX O5 O5 O 0 1 N N N 28.377 17.345 12.329 2.331 -0.708 0.221 O5 SVX 12 SVX C1 C1 C 0 1 N N N 30.121 19.121 12.169 2.511 -3.115 0.116 C1 SVX 13 SVX HN1 HN1 H 0 1 N N N 24.844 13.276 14.206 -1.943 -0.861 1.947 HN1 SVX 14 SVX HN2 HN2 H 0 1 N Y N 25.346 11.733 14.382 -1.350 0.630 2.387 HN2 SVX 15 SVX HA HA H 0 1 N N N 26.359 12.577 12.474 -2.246 1.648 0.428 HA SVX 16 SVX HBC1 HBC1 H 0 0 N N N 27.648 14.765 14.100 -0.612 -0.876 -0.089 HBC1 SVX 17 SVX HBC2 HBC2 H 0 0 N N N 26.024 14.975 13.350 -0.856 0.430 -1.273 HBC2 SVX 18 SVX HOT HOT H 0 1 N Y N 29.797 12.004 14.194 -4.476 -0.076 -1.784 HOT SVX 19 SVX H4C1 H4C1 H 0 0 N N N 30.531 16.105 10.666 2.776 1.803 1.869 H4C1 SVX 20 SVX H4C2 H4C2 H 0 0 N N N 30.004 14.390 10.766 3.879 1.891 0.475 H4C2 SVX 21 SVX H4C3 H4C3 H 0 0 N N N 29.012 15.584 9.862 2.490 2.999 0.583 H4C3 SVX 22 SVX H2C1 H2C1 H 0 0 N N N 28.662 18.864 13.705 0.729 -1.945 -0.192 H2C1 SVX 23 SVX H2C2 H2C2 H 0 0 N N N 29.952 17.591 13.647 1.939 -1.798 -1.490 H2C2 SVX 24 SVX H1C1 H1C1 H 0 0 N N N 30.768 19.749 12.798 3.576 -3.041 -0.103 H1C1 SVX 25 SVX H1C2 H1C2 H 0 0 N N N 30.743 18.502 11.506 2.366 -3.188 1.194 H1C2 SVX 26 SVX H1C3 H1C3 H 0 0 N N N 29.465 19.763 11.563 2.102 -4.003 -0.366 H1C3 SVX 27 # 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 SVX CB OG SING N N 1 SVX OG P1 SING N N 2 SVX P1 C4 SING N N 3 SVX C OXT SING N N 4 SVX P1 O6 DOUB N N 5 SVX C2 O5 SING N N 6 SVX P1 O5 SING N N 7 SVX C2 C1 SING N N 8 SVX N HN1 SING N N 9 SVX N HN2 SING N N 10 SVX CA HA SING N N 11 SVX CB HBC1 SING N N 12 SVX CB HBC2 SING N N 13 SVX OXT HOT SING N N 14 SVX C4 H4C1 SING N N 15 SVX C4 H4C2 SING N N 16 SVX C4 H4C3 SING N N 17 SVX C2 H2C1 SING N N 18 SVX C2 H2C2 SING N N 19 SVX C1 H1C1 SING N N 20 SVX C1 H1C2 SING N N 21 SVX C1 H1C3 SING N N 22 SVX N CA SING N N 23 SVX CA C SING N N 24 SVX CA CB SING N N 25 SVX C O DOUB N N 26 # 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 SVX SMILES ACDLabs 12.01 "O=P(OCC)(OCC(N)C(=O)O)C" SVX SMILES_CANONICAL CACTVS 3.370 "CCO[P@@](C)(=O)OC[C@H](N)C(O)=O" SVX SMILES CACTVS 3.370 "CCO[P](C)(=O)OC[CH](N)C(O)=O" SVX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCO[P@](=O)(C)OC[C@@H](C(=O)O)N" SVX SMILES "OpenEye OEToolkits" 1.7.0 "CCOP(=O)(C)OCC(C(=O)O)N" SVX InChI InChI 1.03 "InChI=1S/C6H14NO5P/c1-3-11-13(2,10)12-4-5(7)6(8)9/h5H,3-4,7H2,1-2H3,(H,8,9)/t5-,13+/m0/s1" SVX InChIKey InChI 1.03 SCPXXJJSRSCUSM-VPROBKIXSA-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 SVX "SYSTEMATIC NAME" ACDLabs 12.01 "O-[(R)-ethoxy(methyl)phosphoryl]-L-serine" SVX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-3-[ethoxy(methyl)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 SVX "Create component" 2007-02-13 RCSB SVX "Modify linking type" 2010-12-17 RCSB SVX "Modify descriptor" 2011-06-04 RCSB #