data_HA5 # _chem_comp.id HA5 _chem_comp.name "(5R)-3-hydroxy-4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridine-5-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 HA5 _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 3PD9 _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 HA5 N1 N1 N 0 1 N N N 57.258 27.221 47.171 ? ? ? N1 HA5 1 HA5 O2 O2 O 0 1 N N N 58.466 27.704 46.481 ? ? ? O2 HA5 2 HA5 C3 C3 C 0 1 N N N 58.334 27.361 45.177 ? ? ? C3 HA5 3 HA5 C4 C4 C 0 1 N N N 59.388 27.690 44.178 ? ? ? C4 HA5 4 HA5 N5 N5 N 0 1 N N N 59.244 26.644 43.101 ? ? ? N5 HA5 5 HA5 C6 C6 C 0 1 N N R 57.843 26.745 42.543 ? ? ? C6 HA5 6 HA5 C7 C7 C 0 1 N N N 57.815 26.113 41.130 ? ? ? C7 HA5 7 HA5 O8 O8 O 0 1 N N N 56.676 25.792 40.756 ? ? ? O8 HA5 8 HA5 O9 O9 O 0 1 N N N 58.915 25.999 40.523 ? ? ? O9 HA5 9 HA5 C10 C10 C 0 1 N N N 56.827 26.174 43.565 ? ? ? C10 HA5 10 HA5 C11 C11 C 0 1 N N N 57.194 26.685 44.924 ? ? ? C11 HA5 11 HA5 C12 C12 C 0 1 N N N 56.508 26.602 46.216 ? ? ? C12 HA5 12 HA5 O13 O13 O 0 1 N N N 55.402 26.039 46.439 ? ? ? O13 HA5 13 HA5 H4 H4 H 0 1 N N N 59.241 28.700 43.768 ? ? ? H4 HA5 14 HA5 H4A H4A H 0 1 N N N 60.389 27.652 44.633 ? ? ? H4A HA5 15 HA5 HN5 HN5 H 0 1 N N N 59.914 26.804 42.376 ? ? ? HN5 HA5 16 HA5 H6 H6 H 0 1 N N N 57.529 27.789 42.400 ? ? ? H6 HA5 17 HA5 HO8 HO8 H 0 1 N N N 56.722 25.417 39.884 ? ? ? HO8 HA5 18 HA5 H10 H10 H 0 1 N N N 55.810 26.501 43.304 ? ? ? H10 HA5 19 HA5 H10A H10A H 0 0 N N N 56.864 25.075 43.556 ? ? ? H10A HA5 20 HA5 H8 H8 H 0 1 N N N 55.186 26.118 47.361 ? ? ? H8 HA5 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 HA5 O2 N1 SING N N 1 HA5 C3 O2 SING N N 2 HA5 C4 C3 SING N N 3 HA5 C4 H4 SING N N 4 HA5 C4 H4A SING N N 5 HA5 N5 C4 SING N N 6 HA5 N5 HN5 SING N N 7 HA5 C6 N5 SING N N 8 HA5 C6 C10 SING N N 9 HA5 C6 H6 SING N N 10 HA5 C7 C6 SING N N 11 HA5 O8 C7 SING N N 12 HA5 O8 HO8 SING N N 13 HA5 O9 C7 DOUB N N 14 HA5 C10 C11 SING N N 15 HA5 C10 H10 SING N N 16 HA5 C10 H10A SING N N 17 HA5 C11 C3 DOUB N N 18 HA5 C11 C12 SING N N 19 HA5 C12 N1 DOUB N N 20 HA5 C12 O13 SING N N 21 HA5 O13 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 HA5 InChI InChI 1.03 "InChI=1S/C7H8N2O4/c10-6-3-1-4(7(11)12)8-2-5(3)13-9-6/h4,8H,1-2H2,(H,9,10)(H,11,12)/t4-/m1/s1" HA5 InChIKey InChI 1.03 QOFAMUTZWHXYLI-SCSAIBSYSA-N HA5 SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@H]1Cc2c(O)noc2CN1" HA5 SMILES CACTVS 3.385 "OC(=O)[CH]1Cc2c(O)noc2CN1" HA5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "C1c2c(onc2O)CN[C@H]1C(=O)O" HA5 SMILES "OpenEye OEToolkits" 1.7.5 "C1c2c(onc2O)CNC1C(=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 HA5 "Create component" 2010-10-29 RCSB HA5 "Modify descriptor" 2011-06-04 RCSB HA5 "Modify descriptor" 2012-01-05 RCSB ##