data_SDP # _chem_comp.id SDP _chem_comp.name "2-AMINO-3-(DIETHOXY-PHOSPHORYLOXY)-PROPIONIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H16 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 2002-10-22 _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 241.179 _chem_comp.one_letter_code S _chem_comp.three_letter_code SDP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1J00 _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 SDP N N N 0 1 N N N 9.202 32.649 49.046 4.385 4.028 -1.582 N SDP 1 SDP CA CA C 0 1 N N S 10.284 33.498 49.526 4.536 2.598 -1.464 CA SDP 2 SDP CB CB C 0 1 N N N 9.769 34.908 49.841 3.341 1.857 -2.045 CB SDP 3 SDP OG OG O 0 1 N N N 8.764 34.817 50.819 3.563 0.461 -1.941 OG SDP 4 SDP C C C 0 1 N N N 11.047 32.969 50.742 5.805 2.217 -2.198 C SDP 5 SDP O O O 0 1 N N N 12.229 33.270 50.894 6.211 2.745 -3.225 O SDP 6 SDP C31 C31 C 0 1 N N N 5.717 33.583 52.243 1.002 -0.285 -0.328 C31 SDP 7 SDP C32 C32 C 0 1 N N N 5.215 33.604 53.673 -0.356 0.190 0.143 C32 SDP 8 SDP C41 C41 C 0 1 N N N 6.039 37.408 49.529 3.242 -0.275 -4.952 C41 SDP 9 SDP C42 C42 C 0 1 N N N 5.790 38.674 50.366 2.768 0.205 -6.307 C42 SDP 10 SDP O1 O1 O 0 1 N N N 6.363 34.853 51.944 1.080 -0.139 -1.735 O1 SDP 11 SDP O2 O2 O 0 1 N N N 7.134 36.762 50.191 2.185 -0.134 -4.017 O2 SDP 12 SDP O3 O3 O 0 1 N N N 6.706 34.306 49.538 2.815 -2.029 -2.308 O3 SDP 13 SDP P P P 0 1 N N N 7.238 35.179 50.590 2.448 -0.583 -2.483 P SDP 14 SDP OXT OXT O 0 1 N Y N ? ? ? 6.437 1.169 -1.607 OXT SDP 15 SDP H H H 0 1 N N N 9.544 31.711 48.836 4.973 4.528 -2.225 H SDP 16 SDP H2 HN2 H 0 1 N Y N 8.722 33.063 48.246 3.851 4.519 -0.886 H2 SDP 17 SDP HA HA H 0 1 N N N 11.013 33.509 48.682 4.651 2.406 -0.392 HA SDP 18 SDP HB2 1HB H 0 1 N N N 10.588 35.604 50.136 3.207 2.097 -3.105 HB2 SDP 19 SDP HB3 2HB H 0 1 N N N 9.426 35.449 48.928 2.415 2.106 -1.514 HB3 SDP 20 SDP H311 1H31 H 0 0 N N N 6.382 32.711 52.040 1.149 -1.339 -0.075 H311 SDP 21 SDP H312 2H31 H 0 0 N N N 4.909 33.336 51.514 1.798 0.308 0.133 H312 SDP 22 SDP H321 1H32 H 0 0 N N N 4.720 32.631 53.902 -0.450 0.090 1.228 H321 SDP 23 SDP H322 2H32 H 0 0 N N N 6.022 33.850 54.401 -0.514 1.239 -0.131 H322 SDP 24 SDP H323 3H32 H 0 0 N N N 4.549 34.475 53.875 -1.154 -0.387 -0.336 H323 SDP 25 SDP H411 1H41 H 0 0 N N N 5.139 36.762 49.395 4.095 0.319 -4.611 H411 SDP 26 SDP H412 2H41 H 0 0 N N N 6.210 37.602 48.444 3.533 -1.328 -4.998 H412 SDP 27 SDP H421 1H42 H 0 0 N N N 4.938 39.176 49.851 3.561 0.110 -7.054 H421 SDP 28 SDP H422 2H42 H 0 0 N N N 5.619 38.479 51.450 1.899 -0.373 -6.639 H422 SDP 29 SDP H423 3H42 H 0 0 N N N 6.689 39.319 50.499 2.453 1.253 -6.258 H423 SDP 30 SDP HXT HXT H 0 1 N Y N 0.473 -0.328 0.755 7.249 0.859 -2.063 HXT SDP 31 # 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 SDP N CA SING N N 1 SDP N H SING N N 2 SDP N H2 SING N N 3 SDP CA CB SING N N 4 SDP CA C SING N N 5 SDP CA HA SING N N 6 SDP CB OG SING N N 7 SDP CB HB2 SING N N 8 SDP CB HB3 SING N N 9 SDP OG P SING N N 10 SDP C O DOUB N N 11 SDP C OXT SING N N 12 SDP C31 C32 SING N N 13 SDP C31 O1 SING N N 14 SDP C31 H311 SING N N 15 SDP C31 H312 SING N N 16 SDP C32 H321 SING N N 17 SDP C32 H322 SING N N 18 SDP C32 H323 SING N N 19 SDP C41 C42 SING N N 20 SDP C41 O2 SING N N 21 SDP C41 H411 SING N N 22 SDP C41 H412 SING N N 23 SDP C42 H421 SING N N 24 SDP C42 H422 SING N N 25 SDP C42 H423 SING N N 26 SDP O1 P SING N N 27 SDP O2 P SING N N 28 SDP O3 P DOUB N N 29 SDP OXT HXT SING N N 30 # 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 SDP SMILES ACDLabs 10.04 "O=C(O)C(N)COP(=O)(OCC)OCC" SDP SMILES_CANONICAL CACTVS 3.341 "CCO[P](=O)(OCC)OC[C@H](N)C(O)=O" SDP SMILES CACTVS 3.341 "CCO[P](=O)(OCC)OC[CH](N)C(O)=O" SDP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOP(=O)(OCC)OC[C@@H](C(=O)O)N" SDP SMILES "OpenEye OEToolkits" 1.5.0 "CCOP(=O)(OCC)OCC(C(=O)O)N" SDP InChI InChI 1.03 "InChI=1S/C7H16NO6P/c1-3-12-15(11,13-4-2)14-5-6(8)7(9)10/h6H,3-5,8H2,1-2H3,(H,9,10)/t6-/m0/s1" SDP InChIKey InChI 1.03 MOFCKRBDMJNCOC-LURJTMIESA-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 SDP "SYSTEMATIC NAME" ACDLabs 10.04 "O-(diethoxyphosphoryl)-L-serine" SDP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-diethoxyphosphoryloxy-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 SDP "Create component" 2002-10-22 RCSB SDP "Modify descriptor" 2011-06-04 RCSB #