data_SEL # _chem_comp.id SEL _chem_comp.name 2-AMINO-1,3-PROPANEDIOL _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H9 N O2" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms SERINOL _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-10-14 _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 91.109 _chem_comp.one_letter_code S _chem_comp.three_letter_code SEL _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 1D5X _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.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 SEL N N N 0 1 N N N Y Y N 42.698 58.034 13.518 0.002 1.439 -0.207 N SEL 1 SEL CA CA C 0 1 N N N Y N N 43.518 57.050 12.868 -0.008 0.040 0.241 CA SEL 2 SEL CB CB C 0 1 N N N N N N 43.085 55.683 13.373 -1.263 -0.656 -0.290 CB SEL 3 SEL OG OG O 0 1 N N N N N N 42.946 55.721 14.790 -2.422 -0.062 0.299 OG SEL 4 SEL C C C 0 1 N N N Y N Y 43.344 57.160 11.364 1.235 -0.675 -0.291 C SEL 5 SEL OXT OXT O 0 1 N Y N Y N Y 41.962 57.348 11.080 2.404 -0.099 0.296 OXT SEL 6 SEL H HN1 H 0 1 N N N Y Y N 42.960 58.947 13.205 0.788 1.938 0.183 HN1 SEL 7 SEL H2 HN2 H 0 1 N Y N Y Y N 41.738 57.868 13.294 0.002 1.496 -1.215 HN2 SEL 8 SEL HA HA1 H 0 1 N N N Y N N 44.583 57.206 13.094 -0.008 0.008 1.331 HA1 SEL 9 SEL HB2 HB1 H 0 1 N N N N N N 42.121 55.413 12.917 -1.309 -0.546 -1.373 HB1 SEL 10 SEL HB3 HB2 H 0 1 N N N N N N 43.843 54.934 13.099 -1.227 -1.715 -0.033 HB2 SEL 11 SEL HG HOG H 0 1 N N N N N N 42.675 54.867 15.105 -3.256 -0.454 0.007 HOG SEL 12 SEL H21 H21 H 0 1 N N N Y N Y 43.922 58.016 10.984 1.184 -1.733 -0.034 H21 SEL 13 SEL H22 H22 H 0 1 N N N Y N Y 43.701 56.239 10.880 1.281 -0.566 -1.375 H22 SEL 14 SEL HXT HXT H 0 1 N Y N Y N Y 41.838 57.419 10.141 3.232 -0.504 0.003 HXT SEL 15 # 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 SEL N CA SING N N 1 SEL N H SING N N 2 SEL N H2 SING N N 3 SEL CA CB SING N N 4 SEL CA C SING N N 5 SEL CA HA SING N N 6 SEL CB OG SING N N 7 SEL CB HB2 SING N N 8 SEL CB HB3 SING N N 9 SEL OG HG SING N N 10 SEL C OXT SING N N 11 SEL C H21 SING N N 12 SEL C H22 SING N N 13 SEL OXT HXT SING N N 14 # 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 SEL SMILES ACDLabs 12.01 "OCC(N)CO" SEL SMILES_CANONICAL CACTVS 3.370 "NC(CO)CO" SEL SMILES CACTVS 3.370 "NC(CO)CO" SEL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(C(CO)N)O" SEL SMILES "OpenEye OEToolkits" 1.7.0 "C(C(CO)N)O" SEL InChI InChI 1.03 "InChI=1S/C3H9NO2/c4-3(1-5)2-6/h3,5-6H,1-2,4H2" SEL InChIKey InChI 1.03 KJJPLEZQSCZCKE-UHFFFAOYSA-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 SEL "SYSTEMATIC NAME" ACDLabs 12.01 2-aminopropane-1,3-diol SEL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 2-azanylpropane-1,3-diol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SEL "Create component" 1999-10-14 RCSB SEL "Modify descriptor" 2011-06-04 RCSB SEL "Modify synonyms" 2021-03-01 PDBE SEL "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SEL _pdbx_chem_comp_synonyms.name SERINOL _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #