data_SVY # _chem_comp.id SVY _chem_comp.name "O-[BIS(1-METHYLETHOXY)PHOSPHORYL]-L-SERINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H20 N O6 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 2013-04-11 _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 269.232 _chem_comp.one_letter_code S _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 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 SVY N N N 0 1 N N N 26.175 11.932 14.068 2.721 2.387 0.109 N SVY 1 SVY CA CA C 0 1 N N S 27.270 12.258 13.160 2.736 0.976 0.519 CA SVY 2 SVY C C C 0 1 N N N 28.513 11.397 13.485 4.047 0.350 0.119 C SVY 3 SVY O O O 0 1 N N N 28.424 10.165 13.461 4.724 0.862 -0.740 O SVY 4 SVY CB CB C 0 1 N N N 27.556 13.759 13.234 1.586 0.234 -0.166 CB SVY 5 SVY OG OG O 0 1 N N N 28.266 14.219 12.102 0.339 0.752 0.303 OG SVY 6 SVY C1 C1 C 0 1 N N N 28.613 18.171 12.728 -0.448 -2.393 -0.238 C1 SVY 7 SVY C2 C2 C 0 1 N N N 29.483 19.406 13.000 0.202 -3.123 0.939 C2 SVY 8 SVY C3 C3 C 0 1 N N N 27.810 17.798 13.988 -1.311 -3.374 -1.034 C3 SVY 9 SVY "C1'" "C1'" C 0 1 N N N 29.696 15.203 9.803 -3.643 0.917 0.095 "C1'" SVY 10 SVY "C2'" "C2'" C 0 1 N N N 29.770 13.982 8.901 -4.410 0.450 1.333 "C2'" SVY 11 SVY "C3'" "C3'" C 0 1 N N N 30.741 16.236 9.405 -4.226 2.244 -0.395 "C3'" SVY 12 SVY P P P 0 1 N N N 29.212 15.483 12.410 -1.086 0.202 -0.207 P SVY 13 SVY O1P O1P O 0 1 N N N 29.431 17.097 12.190 -1.266 -1.330 0.255 O1P SVY 14 SVY O2P O2P O 0 1 N N N 29.935 14.791 11.145 -2.264 1.096 0.428 O2P SVY 15 SVY O3P O3P O 0 1 N N N 30.083 14.952 13.641 -1.146 0.283 -1.684 O3P SVY 16 SVY OXT OXT O 0 1 N Y N 29.652 12.023 13.794 4.462 -0.778 0.718 OXT SVY 17 SVY HN1 HN1 H 0 1 N N N 25.379 12.495 13.847 3.431 2.912 0.597 HN1 SVY 18 SVY HN2 HN2 H 0 1 N Y N 25.937 10.966 13.970 2.830 2.474 -0.890 HN2 SVY 19 SVY HA HA H 0 1 N N N 26.960 12.023 12.131 2.617 0.911 1.601 HA SVY 20 SVY HBC1 HBC1 H 0 0 N N N 26.600 14.300 13.298 1.655 0.374 -1.244 HBC1 SVY 21 SVY HBC2 HBC2 H 0 0 N N N 28.153 13.963 14.135 1.649 -0.828 0.068 HBC2 SVY 22 SVY HOT HOT H 0 1 N Y N 30.327 11.380 13.977 5.309 -1.142 0.427 HOT SVY 23 SVY H1 H1 H 0 1 N N N 27.882 18.458 11.957 0.328 -1.984 -0.885 H1 SVY 24 SVY H2C1 H2C1 H 0 0 N N N 30.051 19.662 12.093 0.884 -2.447 1.454 H2C1 SVY 25 SVY H2C2 H2C2 H 0 0 N N N 28.840 20.253 13.281 -0.572 -3.457 1.631 H2C2 SVY 26 SVY H2C3 H2C3 H 0 0 N N N 30.182 19.188 13.821 0.755 -3.987 0.569 H2C3 SVY 27 SVY H3C1 H3C1 H 0 0 N N N 27.191 16.913 13.780 -2.087 -3.783 -0.387 H3C1 SVY 28 SVY H3C2 H3C2 H 0 0 N N N 28.504 17.575 14.812 -1.774 -2.853 -1.872 H3C2 SVY 29 SVY H3C3 H3C3 H 0 0 N N N 27.161 18.640 14.272 -0.687 -4.185 -1.410 H3C3 SVY 30 SVY "H1'" "H1'" H 0 1 N N N 28.696 15.653 9.714 -3.732 0.169 -0.692 "H1'" SVY 31 SVY "H2'1" "H2'1" H 0 0 N N N 29.007 13.252 9.208 -4.394 1.235 2.089 "H2'1" SVY 32 SVY "H2'2" "H2'2" H 0 0 N N N 29.589 14.285 7.859 -5.442 0.229 1.060 "H2'2" SVY 33 SVY "H2'3" "H2'3" H 0 0 N N N 30.768 13.526 8.983 -3.940 -0.449 1.734 "H2'3" SVY 34 SVY "H3'1" "H3'1" H 0 0 N N N 30.667 17.108 10.071 -4.136 2.993 0.392 "H3'1" SVY 35 SVY "H3'2" "H3'2" H 0 0 N N N 31.745 15.794 9.490 -3.679 2.577 -1.278 "H3'2" SVY 36 SVY "H3'3" "H3'3" H 0 0 N N N 30.566 16.552 8.366 -5.277 2.108 -0.649 "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 12.01 "O=C(O)C(N)COP(=O)(OC(C)C)OC(C)C" SVY InChI InChI 1.03 "InChI=1S/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" SVY InChIKey InChI 1.03 WUATUILEIDDNJZ-QMMMGPOBSA-N SVY SMILES_CANONICAL CACTVS 3.370 "CC(C)O[P](=O)(OC[C@H](N)C(O)=O)OC(C)C" SVY SMILES CACTVS 3.370 "CC(C)O[P](=O)(OC[CH](N)C(O)=O)OC(C)C" SVY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)OP(=O)(OC[C@@H](C(=O)O)N)OC(C)C" SVY SMILES "OpenEye OEToolkits" 1.7.6 "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 12.01 "O-[bis(propan-2-yloxy)phosphoryl]-L-serine" SVY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-3-di(propan-2-yloxy)phosphoryloxy-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 SVY "Create component" 2007-02-13 RCSB SVY "Modify descriptor" 2011-06-04 RCSB SVY "Modify linking type" 2011-08-04 RCSB SVY "Modify leaving atom flag" 2013-04-11 RCSB #