data_CE7 # _chem_comp.id CE7 _chem_comp.name "(3S)-3-amino-4,4,4-trihydroxybutanamide" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H10 N2 O4" _chem_comp.mon_nstd_parent_comp_id ASN _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-20 _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 150.133 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CE7 _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 6AZT _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 CE7 CB C1 C 0 1 N N N N N N 35.055 21.596 2.123 -0.826 0.635 0.208 CB CE7 1 CE7 ND2 N1 N 0 1 N N N N N N 34.313 21.791 4.345 -3.289 0.850 0.263 ND2 CE7 2 CE7 CA C3 C 0 1 N N S Y N N 35.539 22.758 1.266 0.210 -0.388 -0.262 CA CE7 3 CE7 O O1 O 0 1 N N N Y N Y 35.609 21.185 -0.569 2.582 -0.762 -0.535 O CE7 4 CE7 C C4 C 0 1 N N N Y N Y 35.246 22.539 -0.231 1.615 0.194 -0.095 C CE7 5 CE7 O1 O2 O 0 1 N N N N N N 36.270 23.282 -0.894 1.733 1.385 -0.876 O1 CE7 6 CE7 CG C5 C 0 1 N N N N N N 35.373 21.826 3.553 -2.211 0.112 -0.070 CG CE7 7 CE7 OD1 O3 O 0 1 N N N N N N 36.516 22.024 3.912 -2.357 -0.973 -0.593 OD1 CE7 8 CE7 N N2 N 0 1 N N N Y Y N 34.843 24.013 1.594 0.088 -1.612 0.540 N CE7 9 CE7 HB2 H1 H 0 1 N N N N N N 33.966 21.493 2.008 -0.709 0.804 1.279 HB2 CE7 10 CE7 HB3 H2 H 0 1 N N N N N N 35.548 20.672 1.788 -0.678 1.574 -0.326 HB3 CE7 11 CE7 HD21 H3 H 0 0 N N N N N N 34.419 21.935 5.329 -3.173 1.717 0.681 HD21 CE7 12 CE7 HD22 H4 H 0 0 N N N N N N 33.406 21.621 3.959 -4.181 0.513 0.084 HD22 CE7 13 CE7 HA H5 H 0 1 N N N Y N N 36.623 22.883 1.404 0.036 -0.624 -1.312 HA CE7 14 CE7 H6 H6 H 0 1 N N N Y N Y 34.988 20.583 -0.177 2.559 -1.597 -0.047 H6 CE7 15 CE7 H7 H7 H 0 1 N N N N N N 36.137 24.210 -0.743 1.105 2.079 -0.632 H7 CE7 16 CE7 H H8 H 0 1 N N N Y Y N 34.984 24.230 2.560 0.717 -2.327 0.207 H CE7 17 CE7 OXT OXT O 0 1 N Y N Y N Y ? ? ? 1.842 0.503 1.281 OXT CE7 18 CE7 H2 H9 H 0 1 N Y N Y Y N 35.207 24.753 1.029 0.244 -1.420 1.519 H2 CE7 19 CE7 HXT H10 H 0 1 N Y N Y N Y ? ? ? 2.715 0.877 1.462 HXT CE7 20 # 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 CE7 O1 C SING N N 1 CE7 O C SING N N 2 CE7 C CA SING N N 3 CE7 CA N SING N N 4 CE7 CA CB SING N N 5 CE7 CB CG SING N N 6 CE7 CG OD1 DOUB N N 7 CE7 CG ND2 SING N N 8 CE7 CB HB2 SING N N 9 CE7 CB HB3 SING N N 10 CE7 ND2 HD21 SING N N 11 CE7 ND2 HD22 SING N N 12 CE7 CA HA SING N N 13 CE7 O H6 SING N N 14 CE7 O1 H7 SING N N 15 CE7 N H SING N N 16 CE7 C OXT SING N N 17 CE7 N H2 SING N N 18 CE7 OXT HXT SING N N 19 # 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 CE7 SMILES ACDLabs 12.01 "C(C(N)=O)C(N)C(O)(O)O" CE7 InChI InChI 1.03 "InChI=1S/C4H10N2O4/c5-2(1-3(6)7)4(8,9)10/h2,8-10H,1,5H2,(H2,6,7)/t2-/m0/s1" CE7 InChIKey InChI 1.03 USGVMGIFCLHDGU-REOHCLBHSA-N CE7 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CC(N)=O)C(O)(O)O" CE7 SMILES CACTVS 3.385 "N[CH](CC(N)=O)C(O)(O)O" CE7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C([C@@H](C(O)(O)O)N)C(=O)N" CE7 SMILES "OpenEye OEToolkits" 2.0.6 "C(C(C(O)(O)O)N)C(=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 CE7 "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-3-amino-4,4,4-trihydroxybutanamide" CE7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S})-3-azanyl-4,4,4-tris(oxidanyl)butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CE7 "Create component" 2017-09-20 RCSB CE7 "Initial release" 2018-02-07 RCSB CE7 "Modify backbone" 2023-11-03 PDBE #