data_GTL # _chem_comp.id GTL _chem_comp.name "(2E,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-2-PIPERIDINONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H12 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "D-GALACTOHYDROXIMO-1,5-LACTAM" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-02-11 _chem_comp.pdbx_modified_date 2021-03-13 _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 192.170 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GTL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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.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 GTL C1 C1 C 0 1 N N N 119.345 38.695 64.712 -0.693 0.990 -0.199 C1 GTL 1 GTL N1 N1 N 0 1 N N N 118.696 38.803 65.867 -1.427 2.036 -0.010 N1 GTL 2 GTL C2 C2 C 0 1 N N S 118.835 37.602 63.757 -1.307 -0.390 -0.314 C2 GTL 3 GTL N5 N5 N 0 1 N N N 120.390 39.596 64.440 0.687 1.086 -0.306 N5 GTL 4 GTL O7 O7 O 0 1 N N N 118.938 39.981 66.563 -2.838 1.926 -0.035 O7 GTL 5 GTL O2 O2 O 0 1 N N N 118.778 36.391 64.462 -2.671 -0.347 0.109 O2 GTL 6 GTL C3 C3 C 0 1 N N S 119.860 37.421 62.647 -0.516 -1.347 0.585 C3 GTL 7 GTL O3 O3 O 0 1 N N N 119.215 36.723 61.597 -0.998 -2.680 0.402 O3 GTL 8 GTL C4 C4 C 0 1 N N S 120.440 38.749 62.120 0.968 -1.284 0.215 C4 GTL 9 GTL O4 O4 O 0 1 N N N 119.323 39.546 61.787 1.129 -1.611 -1.167 O4 GTL 10 GTL C5 C5 C 0 1 N N R 121.259 39.374 63.281 1.498 0.131 0.464 C5 GTL 11 GTL C6 C6 C 0 1 N N N 121.953 40.719 62.962 2.958 0.219 0.015 C6 GTL 12 GTL O6 O6 O 0 1 N N N 121.065 41.796 63.147 3.483 1.505 0.349 O6 GTL 13 GTL H2 H2 H 0 1 N N N 117.836 37.869 63.340 -1.254 -0.730 -1.349 H2 GTL 14 GTL H5 H5 H 0 1 N N N 120.543 40.401 65.047 1.101 1.760 -0.868 H5 GTL 15 GTL H7 H7 H 0 1 N N N 118.474 40.058 67.388 -3.191 2.812 0.126 H7 GTL 16 GTL HA HA H 0 1 N N N 118.463 35.716 63.872 -3.047 -1.219 -0.071 HA GTL 17 GTL H3 H3 H 0 1 N N N 120.697 36.793 63.032 -0.642 -1.054 1.627 H3 GTL 18 GTL HC HC H 0 1 N N N 119.855 36.610 60.904 -1.933 -2.675 0.646 HC GTL 19 GTL H4 H4 H 0 1 N N N 121.085 38.575 61.227 1.525 -1.996 0.824 H4 GTL 20 GTL HD HD H 0 1 N N N 119.680 40.364 61.462 0.783 -2.507 -1.284 HD GTL 21 GTL HB HB H 0 1 N N N 122.047 38.643 63.578 1.428 0.365 1.527 HB GTL 22 GTL H6C1 1H6C H 0 0 N N N 122.397 40.722 61.939 3.015 0.072 -1.064 H6C1 GTL 23 GTL H6C2 2H6C H 0 0 N N N 122.890 40.850 63.553 3.540 -0.553 0.518 H6C2 GTL 24 GTL H6 H6 H 0 1 N N N 121.491 42.622 62.951 4.402 1.519 0.049 H6 GTL 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 GTL C1 N1 DOUB N Z 1 GTL C1 C2 SING N N 2 GTL C1 N5 SING N N 3 GTL N1 O7 SING N N 4 GTL C2 O2 SING N N 5 GTL C2 C3 SING N N 6 GTL C2 H2 SING N N 7 GTL N5 C5 SING N N 8 GTL N5 H5 SING N N 9 GTL O7 H7 SING N N 10 GTL O2 HA SING N N 11 GTL C3 O3 SING N N 12 GTL C3 C4 SING N N 13 GTL C3 H3 SING N N 14 GTL O3 HC SING N N 15 GTL C4 O4 SING N N 16 GTL C4 C5 SING N N 17 GTL C4 H4 SING N N 18 GTL O4 HD SING N N 19 GTL C5 C6 SING N N 20 GTL C5 HB SING N N 21 GTL C6 O6 SING N N 22 GTL C6 H6C1 SING N N 23 GTL C6 H6C2 SING N N 24 GTL O6 H6 SING N N 25 # # 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 GTL SMILES ACDLabs 10.04 "OC1C(O)C(O)C(=N\O)\NC1CO" GTL SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1NC(=N\O)/[C@H](O)[C@@H](O)[C@H]1O" GTL SMILES CACTVS 3.341 "OC[CH]1NC(=NO)[CH](O)[CH](O)[CH]1O" GTL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@@H]([C@@H]([C@H](C(=NO)N1)O)O)O)O" GTL SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(=NO)N1)O)O)O)O" GTL InChI InChI 1.03 "InChI=1S/C6H12N2O5/c9-1-2-3(10)4(11)5(12)6(7-2)8-13/h2-5,9-13H,1H2,(H,7,8)/t2-,3+,4+,5-/m1/s1" GTL InChIKey InChI 1.03 VBXHGXTYZGYTQG-MGCNEYSASA-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 GTL "SYSTEMATIC NAME" ACDLabs 10.04 "(2Z,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-one oxime" GTL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S,4S,5S,6R)-2-hydroxyimino-6-(hydroxymethyl)piperidine-3,4,5-triol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GTL "Create component" 2004-02-11 EBI GTL "Modify descriptor" 2011-06-04 RCSB GTL "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GTL _pdbx_chem_comp_synonyms.name "D-GALACTOHYDROXIMO-1,5-LACTAM" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##