data_HA7 # _chem_comp.id HA7 _chem_comp.name "(7S)-3-hydroxy-4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridine-7-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-29 _chem_comp.pdbx_modified_date 2012-01-05 _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 184.149 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HA7 _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 Y _chem_comp.pdbx_model_coordinates_db_code 3PD8 _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.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 HA7 C1 C1 C 0 1 N N N 63.288 66.483 50.781 ? ? ? C1 HA7 1 HA7 N1 N1 N 0 1 N N N 62.135 66.008 51.253 ? ? ? N1 HA7 2 HA7 O1 O1 O 0 1 N N N 61.794 66.801 52.413 ? ? ? O1 HA7 3 HA7 C2 C2 C 0 1 N N N 63.730 67.536 51.561 ? ? ? C2 HA7 4 HA7 N2 N2 N 0 1 N N N 64.148 69.750 53.221 ? ? ? N2 HA7 5 HA7 O2 O2 O 0 1 N N N 62.831 67.201 55.249 ? ? ? O2 HA7 6 HA7 C3 C3 C 0 1 N N N 65.000 68.352 51.382 ? ? ? C3 HA7 7 HA7 O3 O3 O 0 1 N N N 63.664 69.196 55.820 ? ? ? O3 HA7 8 HA7 C4 C4 C 0 1 N N N 65.325 69.006 52.728 ? ? ? C4 HA7 9 HA7 O4 O4 O 0 1 N N N 63.892 66.060 49.801 ? ? ? O4 HA7 10 HA7 C5 C5 C 0 1 N N S 63.018 68.874 53.589 ? ? ? C5 HA7 11 HA7 C6 C6 C 0 1 N N N 62.802 67.728 52.578 ? ? ? C6 HA7 12 HA7 C7 C7 C 0 1 N N N 63.203 68.369 55.008 ? ? ? C7 HA7 13 HA7 HN2 HN2 H 0 1 N N N 63.842 70.368 52.497 ? ? ? HN2 HA7 14 HA7 H3 H3 H 0 1 N N N 65.828 67.699 51.070 ? ? ? H3 HA7 15 HA7 H3A H3A H 0 1 N N N 64.848 69.124 50.614 ? ? ? H3A HA7 16 HA7 HO3 HO3 H 0 1 N N N 63.698 68.806 56.686 ? ? ? HO3 HA7 17 HA7 H4 H4 H 0 1 N N N 65.595 68.227 53.456 ? ? ? H4 HA7 18 HA7 H4A H4A H 0 1 N N N 66.168 69.701 52.601 ? ? ? H4A HA7 19 HA7 H5 H5 H 0 1 N N N 62.094 69.470 53.551 ? ? ? H5 HA7 20 HA7 H8 H8 H 0 1 N N N 63.411 65.334 49.421 ? ? ? H8 HA7 21 # # 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 HA7 C1 N1 DOUB N N 1 HA7 C1 C2 SING N N 2 HA7 N1 O1 SING N N 3 HA7 O1 C6 SING N N 4 HA7 C2 C6 DOUB N N 5 HA7 N2 C5 SING N N 6 HA7 N2 HN2 SING N N 7 HA7 C3 C2 SING N N 8 HA7 C3 C4 SING N N 9 HA7 C3 H3 SING N N 10 HA7 C3 H3A SING N N 11 HA7 O3 HO3 SING N N 12 HA7 C4 N2 SING N N 13 HA7 C4 H4 SING N N 14 HA7 C4 H4A SING N N 15 HA7 O4 C1 SING N N 16 HA7 C5 C7 SING N N 17 HA7 C5 H5 SING N N 18 HA7 C6 C5 SING N N 19 HA7 C7 O2 DOUB N N 20 HA7 C7 O3 SING N N 21 HA7 O4 H8 SING N N 22 # # 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 HA7 InChI InChI 1.03 "InChI=1S/C7H8N2O4/c10-6-3-1-2-8-4(7(11)12)5(3)13-9-6/h4,8H,1-2H2,(H,9,10)(H,11,12)/t4-/m0/s1" HA7 InChIKey InChI 1.03 YRSIGIYXZNQZCI-BYPYZUCNSA-N HA7 SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@H]1NCCc2c(O)noc12" HA7 SMILES CACTVS 3.385 "OC(=O)[CH]1NCCc2c(O)noc12" HA7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "C1CN[C@@H](c2c1c(no2)O)C(=O)O" HA7 SMILES "OpenEye OEToolkits" 1.7.5 "C1CNC(c2c1c(no2)O)C(=O)O" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HA7 "Create component" 2010-10-29 RCSB HA7 "Modify descriptor" 2011-06-04 RCSB HA7 "Modify descriptor" 2012-01-05 RCSB ##