data_BG5 # _chem_comp.id BG5 _chem_comp.name "5-HYDROXYAMINO-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H12 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-07-14 _chem_comp.pdbx_modified_date 2011-06-04 _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 160.171 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BG5 _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 1TV2 _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 BG5 C1 C1 C 0 1 N N N 24.257 90.138 84.905 -0.213 0.770 0.755 C1 BG5 1 BG5 C2 C2 C 0 1 N N R 25.675 89.592 85.010 -1.522 0.755 1.480 C2 BG5 2 BG5 C3 C3 C 0 1 N N R 26.525 90.414 85.965 -1.369 1.174 2.945 C3 BG5 3 BG5 C4 C4 C 0 1 N N N 26.554 89.626 87.276 -2.493 2.186 3.143 C4 BG5 4 BG5 C5 C5 C 0 1 N N R 26.326 88.160 86.915 -2.607 2.856 1.782 C5 BG5 5 BG5 C6 C6 C 0 1 N N N 27.812 90.519 85.352 -1.454 0.004 3.914 C6 BG5 6 BG5 N1 N1 N 0 1 N N N 25.734 88.147 85.520 -2.406 1.745 0.850 N1 BG5 7 BG5 O1 O1 O 0 1 N N N 23.996 90.983 84.044 0.632 -0.154 1.274 O1 BG5 8 BG5 N2 N2 N 0 1 N N N 25.380 87.583 87.819 -1.587 3.884 1.595 N2 BG5 9 BG5 O2 O2 O 0 1 N N N 23.936 87.582 87.681 -1.966 4.590 0.384 O2 BG5 10 BG5 O3 O3 O 0 1 N N N ? ? ? 0.064 1.508 -0.179 O3 BG5 11 BG5 H2 H2 H 0 1 N N N 26.065 89.642 83.967 -1.957 -0.244 1.373 H2 BG5 12 BG5 H3 H3 H 0 1 N N N 26.148 91.442 86.175 -0.405 1.674 3.105 H3 BG5 13 BG5 H41 1H4 H 0 1 N N N 25.832 90.009 88.035 -3.432 1.674 3.390 H41 BG5 14 BG5 H42 2H4 H 0 1 N N N 27.484 89.793 87.869 -2.275 2.889 3.955 H42 BG5 15 BG5 H5 H5 H 0 1 N N N 27.278 87.582 86.970 -3.595 3.304 1.642 H5 BG5 16 BG5 H61 1H6 H 0 1 N N N 27.780 90.931 84.317 -1.339 0.350 4.945 H61 BG5 17 BG5 H62 2H6 H 0 1 N N N 28.436 91.122 86.053 -2.421 -0.500 3.825 H62 BG5 18 BG5 H63 3H6 H 0 1 N N N 28.263 89.533 85.090 -0.665 -0.725 3.706 H63 BG5 19 BG5 HN1 HN1 H 0 1 N N N 26.237 87.527 84.886 -2.053 2.079 -0.045 HN1 BG5 20 BG5 HO1 HO1 H 0 1 N N N 23.112 91.324 83.979 1.496 -0.161 0.811 HO1 BG5 21 BG5 HN2 HN2 H 0 1 N N N 25.577 87.990 88.733 -1.672 4.612 2.303 HN2 BG5 22 BG5 HO2 HO2 H 0 1 N N N 23.308 87.199 88.282 -2.720 5.118 0.700 HO2 BG5 23 # 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 BG5 C1 C2 SING N N 1 BG5 C1 O1 SING N N 2 BG5 C1 O3 DOUB N N 3 BG5 C2 C3 SING N N 4 BG5 C2 N1 SING N N 5 BG5 C2 H2 SING N N 6 BG5 C3 C4 SING N N 7 BG5 C3 C6 SING N N 8 BG5 C3 H3 SING N N 9 BG5 C4 C5 SING N N 10 BG5 C4 H41 SING N N 11 BG5 C4 H42 SING N N 12 BG5 C5 N1 SING N N 13 BG5 C5 N2 SING N N 14 BG5 C5 H5 SING N N 15 BG5 C6 H61 SING N N 16 BG5 C6 H62 SING N N 17 BG5 C6 H63 SING N N 18 BG5 N1 HN1 SING N N 19 BG5 O1 HO1 SING N N 20 BG5 N2 O2 SING N N 21 BG5 N2 HN2 SING N N 22 BG5 O2 HO2 SING N N 23 # 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 BG5 SMILES ACDLabs 10.04 "O=C(O)C1NC(NO)CC1C" BG5 SMILES_CANONICAL CACTVS 3.341 "C[C@@H]1C[C@@H](NO)N[C@H]1C(O)=O" BG5 SMILES CACTVS 3.341 "C[CH]1C[CH](NO)N[CH]1C(O)=O" BG5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1C[C@H](N[C@H]1C(=O)O)NO" BG5 SMILES "OpenEye OEToolkits" 1.5.0 "CC1CC(NC1C(=O)O)NO" BG5 InChI InChI 1.03 "InChI=1S/C6H12N2O3/c1-3-2-4(8-11)7-5(3)6(9)10/h3-5,7-8,11H,2H2,1H3,(H,9,10)/t3-,4-,5-/m1/s1" BG5 InChIKey InChI 1.03 PEFGUPQPFCDBPY-UOWFLXDJSA-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 BG5 "SYSTEMATIC NAME" ACDLabs 10.04 "(3R,5R)-5-(hydroxyamino)-3-methyl-D-proline" BG5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,5R)-5-(hydroxyamino)-3-methyl-pyrrolidine-2-carboxylic 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 BG5 "Create component" 2004-07-14 RCSB BG5 "Modify descriptor" 2011-06-04 RCSB #