data_SRZ # _chem_comp.id SRZ _chem_comp.name PROPOXY-L-SERINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N O4" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-05 _chem_comp.pdbx_modified_date 2023-11-03 _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 163.172 _chem_comp.one_letter_code S _chem_comp.three_letter_code SRZ _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 4CDR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 SRZ CZ CZ C 0 1 N N N N N N 180.528 -35.429 20.476 4.186 0.428 -0.404 CZ SRZ 1 SRZ CE CE C 0 1 N N N N N N 179.181 -35.622 19.759 2.952 -0.169 0.275 CE SRZ 2 SRZ CD CD C 0 1 N N N N N N 179.347 -36.577 18.572 1.688 0.404 -0.370 CD SRZ 3 SRZ OG OG O 0 1 N N N N N N 179.297 -37.920 19.066 0.535 -0.154 0.263 OG SRZ 4 SRZ CB CB C 0 1 N N N N N N 179.647 -38.823 18.015 -0.705 0.318 -0.267 CB SRZ 5 SRZ CA CA C 0 1 N N S Y N N 179.035 -40.223 18.211 -1.864 -0.342 0.482 CA SRZ 6 SRZ C C C 0 1 N N N Y N Y 180.024 -41.261 17.652 -3.168 0.246 0.007 C SRZ 7 SRZ O O O 0 1 N N N Y N Y 181.143 -41.395 18.161 -3.842 -0.351 -0.799 O SRZ 8 SRZ N N N 0 1 N N N Y Y N 178.823 -40.588 19.632 -1.855 -1.787 0.223 N SRZ 9 SRZ OH OH O 0 1 N Y N N N N 180.353 -35.608 21.883 5.366 -0.107 0.199 OH SRZ 10 SRZ OXT OXT O 0 1 N Y N Y N Y 179.591 -42.029 16.643 -3.582 1.432 0.480 OXT SRZ 11 SRZ HZ1C HZ1C H 0 0 N N N N N N 181.252 -36.167 20.100 4.175 0.177 -1.465 HZ1C SRZ 12 SRZ HZ2C HZ2C H 0 0 N N N N N N 180.905 -34.414 20.280 4.178 1.511 -0.286 HZ2C SRZ 13 SRZ HE1C HE1C H 0 0 N N N N N N 178.450 -36.043 20.465 2.961 -1.253 0.157 HE1C SRZ 14 SRZ HE2C HE2C H 0 0 N N N N N N 178.820 -34.649 19.395 2.964 0.081 1.336 HE2C SRZ 15 SRZ HH HH H 0 1 N Y N N N N 181.186 -35.488 22.324 6.189 0.228 -0.183 HH SRZ 16 SRZ HD1C HD1C H 0 0 N N N N N N 178.534 -36.416 17.849 1.679 1.487 -0.253 HD1C SRZ 17 SRZ HD2C HD2C H 0 0 N N N N N N 180.315 -36.397 18.082 1.676 0.154 -1.431 HD2C SRZ 18 SRZ HB1C HB1C H 0 0 N N N N N N 179.286 -38.411 17.061 -0.763 1.400 -0.147 HB1C SRZ 19 SRZ HB2C HB2C H 0 0 N N N N N N 180.742 -38.918 17.982 -0.766 0.066 -1.326 HB2C SRZ 20 SRZ HA HA H 0 1 N N N Y N N 178.087 -40.287 17.658 -1.754 -0.163 1.552 HA SRZ 21 SRZ H HN1 H 0 1 N N N Y Y N 178.425 -41.504 19.686 -1.957 -1.979 -0.763 HN1 SRZ 22 SRZ H2 HN2 H 0 1 N Y N Y Y N 179.699 -40.576 20.113 -1.019 -2.216 0.590 HN2 SRZ 23 SRZ HXT HXT H 0 1 N Y N Y N Y 180.266 -42.656 16.409 -4.424 1.769 0.146 HXT SRZ 24 # 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 SRZ CZ CE SING N N 1 SRZ CZ OH SING N N 2 SRZ CE CD SING N N 3 SRZ CD OG SING N N 4 SRZ OG CB SING N N 5 SRZ CB CA SING N N 6 SRZ CA C SING N N 7 SRZ CA N SING N N 8 SRZ C O DOUB N N 9 SRZ C OXT SING N N 10 SRZ CZ HZ1C SING N N 11 SRZ CZ HZ2C SING N N 12 SRZ CE HE1C SING N N 13 SRZ CE HE2C SING N N 14 SRZ OH HH SING N N 15 SRZ CD HD1C SING N N 16 SRZ CD HD2C SING N N 17 SRZ CB HB1C SING N N 18 SRZ CB HB2C SING N N 19 SRZ CA HA SING N N 20 SRZ N H SING N N 21 SRZ N H2 SING N N 22 SRZ OXT HXT SING N N 23 # 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 SRZ SMILES ACDLabs 12.01 "O=C(O)C(N)COCCCO" SRZ InChI InChI 1.03 "InChI=1S/C6H13NO4/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1" SRZ InChIKey InChI 1.03 KFPUJRQDAHENFU-YFKPBYRVSA-N SRZ SMILES_CANONICAL CACTVS 3.385 "N[C@@H](COCCCO)C(O)=O" SRZ SMILES CACTVS 3.385 "N[CH](COCCCO)C(O)=O" SRZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C(CO)COC[C@@H](C(=O)O)N" SRZ SMILES "OpenEye OEToolkits" 1.9.2 "C(CO)COCC(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 SRZ "SYSTEMATIC NAME" ACDLabs 12.01 "O-(3-hydroxypropyl)-L-serine" SRZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-azanyl-3-(3-oxidanylpropoxy)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 SRZ "Create component" 2013-11-05 EBI SRZ "Initial release" 2013-12-04 RCSB SRZ "Modify descriptor" 2014-09-05 RCSB SRZ "Modify backbone" 2023-11-03 PDBE #