data_432 # _chem_comp.id 432 _chem_comp.name O-butanoyl-L-serine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 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 2015-01-23 _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 175.182 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 432 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4XSB _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 432 C2 C2 C 0 1 N N N N N N 21.190 -42.708 18.273 5.413 -0.251 0.216 C2 432 1 432 C1 C1 C 0 1 N N N N N N 22.378 -41.854 17.868 4.083 0.370 -0.217 C1 432 2 432 CB CB C 0 1 N N N N N N 24.706 -45.053 14.875 -0.765 0.260 -0.112 CB 432 3 432 CA CA C 0 1 N N S Y N N 25.692 -44.347 13.949 -1.972 -0.503 0.437 CA 432 4 432 N N N 0 1 N N N Y Y N 25.309 -42.927 13.706 -2.005 -1.852 -0.145 N 432 5 432 C C C 0 1 N N N Y N Y 25.782 -45.165 12.704 -3.237 0.231 0.074 C 432 6 432 O O O 0 1 N N N Y N Y 26.247 -46.332 12.803 -3.902 -0.138 -0.865 O 432 7 432 OG OG O 0 1 N N N N N N 24.716 -44.337 16.088 0.458 -0.382 0.337 OG 432 8 432 C1A C1A C 0 1 N N N N N N 23.693 -43.350 16.347 1.616 0.168 -0.060 C1A 432 9 432 OAC OAC O 0 1 N N N N N N 22.900 -43.077 15.441 1.609 1.153 -0.759 OAC 432 10 432 C2A C2A C 0 1 N N N N N N 23.642 -42.700 17.717 2.926 -0.444 0.367 C2A 432 11 432 H1 H1 H 0 1 N N N N N N 20.298 -42.072 18.373 5.470 -1.277 -0.147 H1 432 12 432 H12 H2 H 0 1 N N N N N N 21.010 -43.474 17.504 6.237 0.329 -0.200 H2 432 13 432 H3 H3 H 0 1 N N N N N N 21.401 -43.197 19.235 5.478 -0.246 1.304 H3 432 14 432 H4 H4 H 0 1 N N N N N N 22.549 -41.088 18.639 4.025 1.396 0.146 H4 432 15 432 H5 H5 H 0 1 N N N N N N 22.157 -41.365 16.908 4.017 0.365 -1.305 H5 432 16 432 H6 H6 H 0 1 N N N N N N 23.698 -45.043 14.436 -0.797 0.257 -1.201 H6 432 17 432 H7 H7 H 0 1 N N N N N N 25.022 -46.093 15.045 -0.789 1.288 0.250 H7 432 18 432 HA H8 H 0 1 N N N Y N N 26.677 -44.358 14.438 -1.893 -0.577 1.521 H8 432 19 432 H H9 H 0 1 N N N Y Y N 25.267 -42.439 14.578 -2.756 -2.398 0.250 H9 432 20 432 H2 H10 H 0 1 N Y N Y Y N 25.989 -42.495 13.114 -2.078 -1.810 -1.151 H10 432 21 432 H13 H13 H 0 1 N N N N N N 23.646 -43.484 18.489 2.984 -1.470 0.004 H13 432 22 432 H14 H14 H 0 1 N N N N N N 24.525 -42.056 17.844 2.992 -0.439 1.455 H14 432 23 432 OXT O1 O 0 1 N Y N Y N Y ? ? ? -3.625 1.296 0.794 O1 432 24 432 HXT H11 H 0 1 N Y N Y N Y ? ? ? -4.443 1.734 0.523 H11 432 25 # 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 432 C O DOUB N N 1 432 C CA SING N N 2 432 N CA SING N N 3 432 CA CB SING N N 4 432 CB OG SING N N 5 432 OAC C1A DOUB N N 6 432 OG C1A SING N N 7 432 C1A C2A SING N N 8 432 C2A C1 SING N N 9 432 C1 C2 SING N N 10 432 C2 H1 SING N N 11 432 C2 H12 SING N N 12 432 C2 H3 SING N N 13 432 C1 H4 SING N N 14 432 C1 H5 SING N N 15 432 CB H6 SING N N 16 432 CB H7 SING N N 17 432 CA HA SING N N 18 432 N H SING N N 19 432 N H2 SING N N 20 432 C2A H13 SING N N 21 432 C2A H14 SING N N 22 432 C OXT SING N N 23 432 OXT HXT SING N N 24 # 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 432 SMILES ACDLabs 12.01 "O=C(OCC(C(=O)O)N)CCC" 432 InChI InChI 1.03 "InChI=1S/C7H13NO4/c1-2-3-6(9)12-4-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m0/s1" 432 InChIKey InChI 1.03 HTDGDRZVMBNEMO-YFKPBYRVSA-N 432 SMILES_CANONICAL CACTVS 3.385 "CCCC(=O)OC[C@H](N)C(O)=O" 432 SMILES CACTVS 3.385 "CCCC(=O)OC[CH](N)C(O)=O" 432 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCC(=O)OC[C@@H](C(=O)O)N" 432 SMILES "OpenEye OEToolkits" 1.9.2 "CCCC(=O)OCC(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 432 "SYSTEMATIC NAME" ACDLabs 12.01 O-butanoyl-L-serine 432 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-azanyl-3-butanoyloxy-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 432 "Create component" 2015-01-23 RCSB 432 "Initial release" 2016-01-27 RCSB 432 "Modify backbone" 2023-11-03 PDBE #