data_SVX
# 
_chem_comp.id                                    SVX 
_chem_comp.name                                  O-[(R)-ETHOXY(METHYL)PHOSPHORYL]-L-SERINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H14 N O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-02-13 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_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                       ? 
_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        "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                  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 -5.570 -1.845 -0.058 N    SVX 1  
SVX CA   CA   C 0 1 N N S 26.711 12.934 13.453 -4.187 -1.828 0.353  CA   SVX 2  
SVX C    C    C 0 1 N N N 27.986 12.068 13.705 -3.990 -0.605 1.225  C    SVX 3  
SVX CB   CB   C 0 1 N N N 26.979 14.432 13.293 -3.246 -1.789 -0.842 CB   SVX 4  
SVX O    O    O 0 1 N N N 27.915 10.846 13.579 -4.542 0.475  1.059  O    SVX 5  
SVX OG   OG   O 0 1 N N N 27.593 14.703 12.041 -1.908 -1.732 -0.379 OG   SVX 6  
SVX P1   P1   P 0 1 N N R 28.738 15.805 12.239 -0.736 -2.392 -1.280 P1   SVX 7  
SVX C4   C4   C 0 1 N N N 29.661 15.435 10.737 -0.796 -1.515 -2.830 C4   SVX 8  
SVX OXT  OXT  O 0 1 N N N 29.123 12.661 14.067 -3.077 -0.824 2.206  OXT  SVX 9  
SVX C2   C2   C 0 1 N N N 29.272 18.220 13.054 0.830  -0.529 -0.249 C2   SVX 10 
SVX O6   O6   O 0 1 N N N 29.524 15.456 13.571 -0.828 -3.884 -1.424 O6   SVX 11 
SVX O5   O5   O 0 1 N N N 28.377 17.345 12.329 0.627  -1.896 -0.561 O5   SVX 12 
SVX C1   C1   C 0 1 N N N 30.121 19.121 12.169 2.183  -0.369 0.411  C1   SVX 13 
SVX HN1  1HN  H 0 1 N N N 25.962 12.818 15.380 -5.805 -1.538 -0.987 HN1  SVX 14 
SVX HN2  2HN  H 0 1 N N N 24.792 13.258 14.261 -6.284 -1.963 0.640  HN2  SVX 15 
SVX HA   HA   H 0 1 N N N 26.355 12.572 12.460 -4.051 -2.738 0.948  HA   SVX 16 
SVX HBC1 1HBC H 0 0 N N N 27.577 14.837 14.142 -3.427 -0.901 -1.456 HBC1 SVX 17 
SVX HBC2 2HBC H 0 0 N N N 26.052 15.035 13.437 -3.361 -2.677 -1.475 HBC2 SVX 18 
SVX HOT  HOT  H 0 1 N N N 29.899 12.134 14.220 -2.886 -0.051 2.780  HOT  SVX 19 
SVX H4C1 1H4C H 0 0 N N N 29.096 15.458 9.776  -1.559 -0.733 -2.790 H4C1 SVX 20 
SVX H4C2 2H4C H 0 0 N N N 29.992 14.380 10.592 0.172  -1.052 -3.038 H4C2 SVX 21 
SVX H4C3 3H4C H 0 0 N N N 30.458 16.202 10.875 -1.039 -2.205 -3.642 H4C3 SVX 22 
SVX H2C1 1H2C H 0 0 N N N 29.919 17.630 13.744 0.783  0.054  -1.174 H2C1 SVX 23 
SVX H2C2 2H2C H 0 0 N N N 28.705 18.827 13.798 0.033  -0.199 0.424  H2C2 SVX 24 
SVX H1C1 1H1C H 0 0 N N N 29.474 19.711 11.479 2.372  0.677  0.665  H1C1 SVX 25 
SVX H1C2 2H1C H 0 0 N N N 30.688 18.514 11.425 2.240  -0.971 1.324  H1C2 SVX 26 
SVX H1C3 3H1C H 0 0 N N N 30.811 19.795 12.728 2.980  -0.721 -0.253 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              10.04 O=P(OCC)(OCC(N)C(=O)O)C                                                                        
SVX InChI            InChI                1.02b InChI=1/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/f/h8H 
SVX InChIKey         InChI                1.02b SCPXXJJSRSCUSM-LPOUVGCFDY                                                                      
SVX SMILES_CANONICAL CACTVS               3.341 CCO[P@@](C)(=O)OC[C@H](N)C(O)=O                                                                
SVX SMILES           CACTVS               3.341 CCO[P](C)(=O)OC[CH](N)C(O)=O                                                                   
SVX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCO[P@](=O)(C)OC[C@@H](C(=O)O)N                                                                
SVX SMILES           "OpenEye OEToolkits" 1.5.0 CCOP(=O)(C)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 
SVX "SYSTEMATIC NAME" ACDLabs              10.04 O-[(R)-ethoxy(methyl)phosphoryl]-L-serine                     
SVX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(ethoxy-methyl-phosphoryl)oxy-propanoic acid" 
# 
