data_SUJ # _chem_comp.id SUJ _chem_comp.name "(2R,3R)-2-[(3S,6R)-3-AMINO-6-HYDROXY-2-OXOPIPERIDINYL]-3-HYDROXYBUTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H16 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-07-31 _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 232.234 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SUJ _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 1OKX _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 SUJ N N N 0 1 N N N Y Y N 96.621 -20.267 22.455 -2.182 1.521 -0.683 N SUJ 1 SUJ CA CA C 0 1 N N S Y N N 95.937 -20.281 23.754 -1.833 0.174 -1.133 CA SUJ 2 SUJ C1 C1 C 0 1 N N N Y N N 95.296 -18.907 24.007 -3.127 -0.564 -1.473 C1 SUJ 3 SUJ O1 O1 O 0 1 N N N N N N 94.729 -18.338 23.076 -4.086 0.049 -1.952 O1 SUJ 4 SUJ CB CB C 0 1 N N N N N N 96.894 -20.659 24.884 -0.971 -0.504 -0.077 CB SUJ 5 SUJ CG CG C 0 1 N N N N N N 96.233 -20.392 26.241 -0.762 -1.958 -0.465 CG SUJ 6 SUJ CD CD C 0 1 N N R N N N 96.077 -18.881 26.430 -2.110 -2.662 -0.509 CD SUJ 7 SUJ OD OD O 0 1 N N N N N N 97.372 -18.275 26.567 -2.622 -2.804 0.815 OD SUJ 8 SUJ N2 N2 N 0 1 N N N Y N N 95.360 -18.265 25.269 -3.108 -1.953 -1.313 N2 SUJ 9 SUJ C2 C2 C 0 1 N N S Y N N 94.689 -16.955 25.417 -4.256 -2.740 -1.748 C2 SUJ 10 SUJ C3 C3 C 0 1 N N R N N N 93.285 -17.150 25.998 -5.561 -2.327 -1.060 C3 SUJ 11 SUJ C4 C4 C 0 1 N N N N N N 92.374 -17.851 24.995 -6.751 -3.174 -1.494 C4 SUJ 12 SUJ O3 O3 O 0 1 N N N N N N 93.362 -17.897 27.208 -5.427 -2.414 0.358 O3 SUJ 13 SUJ C C C 0 1 N N N Y N Y 95.534 -16.028 26.305 -4.360 -2.586 -3.255 C SUJ 14 SUJ O O O 0 1 N N N Y N Y 95.287 -15.911 27.505 -4.627 -1.545 -3.841 O SUJ 15 SUJ OXT OXT O 0 1 N Y N Y N Y ? ? ? -4.166 -3.766 -3.901 OXT SUJ 16 SUJ H HN1 H 0 1 N N N Y Y N 96.785 -21.235 22.143 -1.445 2.179 -0.566 HN1 SUJ 17 SUJ H2 HN2 H 0 1 N Y N Y Y N 96.035 -19.778 21.764 -3.098 1.668 -0.319 HN2 SUJ 18 SUJ HA HA H 0 1 N N N Y N N 95.148 -21.048 23.732 -1.266 0.256 -2.069 HA SUJ 19 SUJ HBC1 HBC1 H 0 0 N N N N N N 97.147 -21.727 24.806 -1.442 -0.444 0.913 HBC1 SUJ 20 SUJ HBC2 HBC2 H 0 0 N N N N N N 97.808 -20.052 24.802 -0.001 0.001 -0.000 HBC2 SUJ 21 SUJ HGC1 HGC1 H 0 0 N N N N N N 95.243 -20.872 26.270 -0.272 -2.015 -1.444 HGC1 SUJ 22 SUJ HGC2 HGC2 H 0 0 N N N N N N 96.858 -20.805 27.047 -0.107 -2.439 0.270 HGC2 SUJ 23 SUJ H0 H0 H 0 1 N N N N N N 95.475 -18.705 27.352 -1.983 -3.667 -0.927 H0 SUJ 24 SUJ HD HD H 0 1 N N N N N N 97.275 -17.337 26.684 -3.127 -1.999 1.003 HD SUJ 25 SUJ H20 H2 H 0 1 N N N Y N N 94.589 -16.483 24.429 -4.005 -3.783 -1.521 H2 SUJ 26 SUJ H3 H3 H 0 1 N N N N N N 92.854 -16.161 26.214 -5.779 -1.278 -1.290 H3 SUJ 27 SUJ H4C1 H4C1 H 0 0 N N N N N N 92.475 -18.941 25.106 -6.623 -4.223 -1.207 H4C1 SUJ 28 SUJ H4C2 H4C2 H 0 0 N N N N N N 91.330 -17.559 25.181 -6.902 -3.121 -2.576 H4C2 SUJ 29 SUJ H4C3 H4C3 H 0 0 N N N N N N 92.660 -17.559 23.974 -7.664 -2.827 -0.997 H4C3 SUJ 30 SUJ HB HB H 0 1 N N N N N N 92.448 -18.097 27.532 -5.053 -1.570 0.651 HB SUJ 31 SUJ HXT HXT H 0 1 N Y N Y N Y 0.522 0.573 0.548 -4.254 -3.728 -4.877 HXT SUJ 32 # 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 SUJ N CA SING N N 1 SUJ N H SING N N 2 SUJ N H2 SING N N 3 SUJ CA C1 SING N N 4 SUJ CA CB SING N N 5 SUJ CA HA SING N N 6 SUJ C1 O1 DOUB N N 7 SUJ C1 N2 SING N N 8 SUJ CB CG SING N N 9 SUJ CB HBC1 SING N N 10 SUJ CB HBC2 SING N N 11 SUJ CG CD SING N N 12 SUJ CG HGC1 SING N N 13 SUJ CG HGC2 SING N N 14 SUJ CD OD SING N N 15 SUJ CD N2 SING N N 16 SUJ CD H0 SING N N 17 SUJ OD HD SING N N 18 SUJ N2 C2 SING N N 19 SUJ C2 C3 SING N N 20 SUJ C2 C SING N N 21 SUJ C2 H20 SING N N 22 SUJ C3 C4 SING N N 23 SUJ C3 O3 SING N N 24 SUJ C3 H3 SING N N 25 SUJ C4 H4C1 SING N N 26 SUJ C4 H4C2 SING N N 27 SUJ C4 H4C3 SING N N 28 SUJ O3 HB SING N N 29 SUJ C O DOUB N N 30 SUJ C OXT SING N N 31 SUJ OXT HXT SING N N 32 # 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 SUJ SMILES ACDLabs 10.04 "O=C(O)C(N1C(=O)C(N)CCC1O)C(O)C" SUJ SMILES_CANONICAL CACTVS 3.341 "C[C@@H](O)[C@H](N1[C@H](O)CC[C@H](N)C1=O)C(O)=O" SUJ SMILES CACTVS 3.341 "C[CH](O)[CH](N1[CH](O)CC[CH](N)C1=O)C(O)=O" SUJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@@H](C(=O)O)N1[C@@H](CC[C@@H](C1=O)N)O)O" SUJ SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(C(=O)O)N1C(CCC(C1=O)N)O)O" SUJ InChI InChI 1.03 "InChI=1S/C9H16N2O5/c1-4(12)7(9(15)16)11-6(13)3-2-5(10)8(11)14/h4-7,12-13H,2-3,10H2,1H3,(H,15,16)/t4-,5+,6-,7+/m1/s1" SUJ InChIKey InChI 1.03 ODVCESWVBOFPFP-UCROKIRRSA-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 SUJ "SYSTEMATIC NAME" ACDLabs 10.04 "(2S,3R)-2-[(3S,6R)-3-amino-6-hydroxy-2-oxopiperidin-1-yl]-3-hydroxybutanoic acid" SUJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R)-2-[(3S,6R)-3-amino-6-hydroxy-2-oxo-piperidin-1-yl]-3-hydroxy-butanoic 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 SUJ "Create component" 2003-07-31 EBI SUJ "Modify descriptor" 2011-06-04 RCSB SUJ "Modify backbone" 2023-11-03 PDBE #