data_SVY
# 
_chem_comp.id                                    SVY 
_chem_comp.name                                  O-[BIS(1-METHYLETHOXY)PHOSPHORYL]-L-SERINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H20 N O6 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                        269.232 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SVY 
_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 
SVY N      N      N 0 1 N N N 26.175 11.932 14.068 -1.096 2.760  -1.114 N      SVY 1  
SVY CA     CA     C 0 1 N N S 27.270 12.258 13.160 -0.638 1.393  -1.071 CA     SVY 2  
SVY C      C      C 0 1 N N N 28.513 11.397 13.485 -0.442 1.028  0.386  C      SVY 3  
SVY O      O      O 0 1 N N N 28.424 10.165 13.461 -0.032 1.788  1.253  O      SVY 4  
SVY CB     CB     C 0 1 N N N 27.556 13.759 13.234 0.658  1.210  -1.847 CB     SVY 5  
SVY OG     OG     O 0 1 N N N 28.266 14.219 12.102 1.080  -0.139 -1.735 OG     SVY 6  
SVY C1     C1     C 0 1 N N N 28.613 18.171 12.728 3.242  -0.275 -4.952 C1     SVY 7  
SVY C2     C2     C 0 1 N N N 29.483 19.406 13.000 3.645  -1.739 -5.034 C2     SVY 8  
SVY C3     C3     C 0 1 N N N 27.810 17.798 13.988 2.793  0.267  -6.301 C3     SVY 9  
SVY "C1'"  "C1'"  C 0 1 N N N 29.696 15.203 9.803  3.945  0.449  -0.576 "C1'"  SVY 10 
SVY "C2'"  "C2'"  C 0 1 N N N 29.770 13.982 8.901  4.518  -0.917 -0.229 "C2'"  SVY 11 
SVY "C3'"  "C3'"  C 0 1 N N N 30.741 16.236 9.405  4.949  1.564  -0.327 "C3'"  SVY 12 
SVY P      P      P 0 1 N N N 29.212 15.483 12.410 2.448  -0.583 -2.483 P      SVY 13 
SVY O1P    O1P    O 0 1 N N N 29.431 17.097 12.190 2.185  -0.134 -4.017 O1P    SVY 14 
SVY O2P    O2P    O 0 1 N N N 29.935 14.791 11.145 3.563  0.461  -1.941 O2P    SVY 15 
SVY O3P    O3P    O 0 1 N N N 30.083 14.952 13.641 2.815  -2.029 -2.308 O3P    SVY 16 
SVY OXT    OXT    O 0 1 N N N 29.652 12.023 13.794 -0.732 -0.278 0.625  OXT    SVY 17 
SVY HN1    1HN    H 0 1 N N N 26.453 12.019 15.045 -0.620 3.414  -1.711 HN1    SVY 18 
SVY HN2    2HN    H 0 1 N N N 25.355 12.500 13.854 -1.736 3.082  -0.408 HN2    SVY 19 
SVY HA     HA     H 0 1 N N N 26.983 12.018 12.109 -1.455 0.801  -1.499 HA     SVY 20 
SVY HBC1   1HBC   H 0 0 N N N 28.085 14.024 14.179 1.452  1.845  -1.441 HBC1   SVY 21 
SVY HBC2   2HBC   H 0 0 N N N 26.618 14.342 13.388 0.530  1.451  -2.908 HBC2   SVY 22 
SVY HOT    HOT    H 0 1 N N N 30.415 11.494 13.994 -0.589 -0.575 1.549  HOT    SVY 23 
SVY H1     H1     H 0 1 N N N 27.851 18.392 11.945 4.086  0.317  -4.584 H1     SVY 24 
SVY H2C1   1H2C   H 0 0 N N N 30.143 19.263 13.887 4.480  -1.883 -5.727 H2C1   SVY 25 
SVY H2C2   2H2C   H 0 0 N N N 28.881 20.264 13.379 3.941  -2.109 -4.047 H2C2   SVY 26 
SVY H2C3   3H2C   H 0 0 N N N 30.064 19.676 12.088 2.805  -2.361 -5.364 H2C3   SVY 27 
SVY H3C1   1H3C   H 0 0 N N N 27.208 18.656 14.367 3.594  0.200  -7.042 H3C1   SVY 28 
SVY H3C2   2H3C   H 0 0 N N N 28.470 17.655 14.875 2.488  1.315  -6.208 H3C2   SVY 29 
SVY H3C3   3H3C   H 0 0 N N N 27.178 16.901 13.790 1.922  -0.282 -6.675 H3C3   SVY 30 
SVY "H1'"  "H1'"  H 0 1 N N N 28.686 15.666 9.705  3.044  0.629  0.019  "H1'"  SVY 31 
SVY "H2'1" "1H2'" H 0 0 N N N 30.795 13.545 8.883  4.798  -0.974 0.827  "H2'1" SVY 32 
SVY "H2'2" "2H2'" H 0 0 N N N 29.686 14.259 7.824  3.784  -1.703 -0.439 "H2'2" SVY 33 
SVY "H2'3" "3H2'" H 0 0 N N N 29.005 13.225 9.193  5.401  -1.141 -0.838 "H2'3" SVY 34 
SVY "H3'1" "1H3'" H 0 0 N N N 30.657 16.513 8.328  5.247  1.603  0.725  "H3'1" SVY 35 
SVY "H3'2" "2H3'" H 0 0 N N N 31.767 15.799 9.387  4.519  2.532  -0.605 "H3'2" SVY 36 
SVY "H3'3" "3H3'" H 0 0 N N N 30.687 17.132 10.067 5.847  1.430  -0.941 "H3'3" SVY 37 
# 
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 
SVY N     CA     SING N N 1  
SVY CA    C      SING N N 2  
SVY C     O      DOUB N N 3  
SVY CA    CB     SING N N 4  
SVY CB    OG     SING N N 5  
SVY C1    C2     SING N N 6  
SVY C1    C3     SING N N 7  
SVY "C1'" "C2'"  SING N N 8  
SVY "C1'" "C3'"  SING N N 9  
SVY OG    P      SING N N 10 
SVY C1    O1P    SING N N 11 
SVY P     O1P    SING N N 12 
SVY "C1'" O2P    SING N N 13 
SVY P     O2P    SING N N 14 
SVY P     O3P    DOUB N N 15 
SVY C     OXT    SING N N 16 
SVY N     HN1    SING N N 17 
SVY N     HN2    SING N N 18 
SVY CA    HA     SING N N 19 
SVY CB    HBC1   SING N N 20 
SVY CB    HBC2   SING N N 21 
SVY OXT   HOT    SING N N 22 
SVY C1    H1     SING N N 23 
SVY C2    H2C1   SING N N 24 
SVY C2    H2C2   SING N N 25 
SVY C2    H2C3   SING N N 26 
SVY C3    H3C1   SING N N 27 
SVY C3    H3C2   SING N N 28 
SVY C3    H3C3   SING N N 29 
SVY "C1'" "H1'"  SING N N 30 
SVY "C2'" "H2'1" SING N N 31 
SVY "C2'" "H2'2" SING N N 32 
SVY "C2'" "H2'3" SING N N 33 
SVY "C3'" "H3'1" SING N N 34 
SVY "C3'" "H3'2" SING N N 35 
SVY "C3'" "H3'3" SING N N 36 
# 
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 
SVY SMILES           ACDLabs              10.04 O=C(O)C(N)COP(=O)(OC(C)C)OC(C)C                                                                            
SVY InChI            InChI                1.02b InChI=1/C9H20NO6P/c1-6(2)15-17(13,16-7(3)4)14-5-8(10)9(11)12/h6-8H,5,10H2,1-4H3,(H,11,12)/t8-/m0/s1/f/h11H 
SVY InChIKey         InChI                1.02b WUATUILEIDDNJZ-KMJKUPBBDT                                                                                  
SVY SMILES_CANONICAL CACTVS               3.341 CC(C)O[P](=O)(OC[C@H](N)C(O)=O)OC(C)C                                                                      
SVY SMILES           CACTVS               3.341 CC(C)O[P](=O)(OC[CH](N)C(O)=O)OC(C)C                                                                       
SVY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)OP(=O)(OC[C@@H](C(=O)O)N)OC(C)C                                                                       
SVY SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)OP(=O)(OCC(C(=O)O)N)OC(C)C                                                                            
# 
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 
SVY "SYSTEMATIC NAME" ACDLabs              10.04 O-[bis(1-methylethoxy)phosphoryl]-L-serine                      
SVY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-di(propan-2-yloxy)phosphoryloxy-propanoic acid" 
# 
