data_BG4 # _chem_comp.id BG4 _chem_comp.name "5-(HYDROXY-METHYL-AMINO)-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H14 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 174.198 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BG4 _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 1TV3 _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 BG4 C1 C1 C 0 1 N N N 24.267 90.114 85.429 -0.213 0.770 0.755 C1 BG4 1 BG4 C2 C2 C 0 1 N N R 25.689 89.562 85.481 -1.522 0.755 1.480 C2 BG4 2 BG4 C3 C3 C 0 1 N N R 26.557 90.312 86.483 -1.369 1.174 2.945 C3 BG4 3 BG4 C4 C4 C 0 1 N N N 26.522 89.450 87.755 -2.493 2.186 3.143 C4 BG4 4 BG4 C5 C5 C 0 1 N N R 26.353 88.003 87.291 -2.607 2.856 1.782 C5 BG4 5 BG4 C6 C6 C 0 1 N N N 27.871 90.388 85.887 -1.454 0.004 3.914 C6 BG4 6 BG4 N1 N1 N 0 1 N N N 25.749 88.089 85.896 -2.406 1.745 0.850 N1 BG4 7 BG4 O1 O1 O 0 1 N N N 23.985 90.985 84.589 0.632 -0.154 1.274 O1 BG4 8 BG4 N2 N2 N 0 1 N N N 25.439 87.300 88.150 -1.587 3.884 1.595 N2 BG4 9 BG4 O2 O2 O 0 1 N N N 24.007 87.612 88.181 -1.949 4.542 0.349 O2 BG4 10 BG4 C7 C7 C 0 1 N N N 25.554 85.870 87.903 -1.700 4.932 2.606 C7 BG4 11 BG4 O3 O3 O 0 1 N N N ? ? ? 0.064 1.508 -0.179 O3 BG4 12 BG4 H2 H2 H 0 1 N N N 26.065 89.688 84.439 -1.957 -0.244 1.373 H2 BG4 13 BG4 H3 H3 H 0 1 N N N 26.229 91.348 86.734 -0.405 1.674 3.105 H3 BG4 14 BG4 H41 1H4 H 0 1 N N N 25.746 89.773 88.487 -3.432 1.674 3.390 H41 BG4 15 BG4 H42 2H4 H 0 1 N N N 27.407 89.602 88.417 -2.275 2.889 3.955 H42 BG4 16 BG4 H5 H5 H 0 1 N N N 27.327 87.460 87.307 -3.595 3.304 1.642 H5 BG4 17 BG4 H61 1H6 H 0 1 N N N 27.873 90.841 84.868 -1.339 0.350 4.945 H61 BG4 18 BG4 H62 2H6 H 0 1 N N N 28.506 90.937 86.621 -2.421 -0.500 3.825 H62 BG4 19 BG4 H63 3H6 H 0 1 N N N 28.285 89.396 85.593 -0.665 -0.725 3.706 H63 BG4 20 BG4 HN1 HN1 H 0 1 N N N 26.246 87.512 85.218 -2.053 2.079 -0.045 HN1 BG4 21 BG4 HO1 HO1 H 0 1 N N N 23.100 91.329 84.557 1.496 -0.161 0.811 HO1 BG4 22 BG4 HO2 HO2 H 0 1 N N N 23.403 87.148 88.749 -1.133 4.390 -0.158 HO2 BG4 23 BG4 H71 1H7 H 0 1 N N N 26.602 85.505 88.011 -1.362 5.887 2.196 H71 BG4 24 BG4 H72 2H7 H 0 1 N N N 24.845 85.325 88.569 -1.085 4.685 3.476 H72 BG4 25 BG4 H73 3H7 H 0 1 N N N 25.407 85.613 86.828 -2.739 5.035 2.929 H73 BG4 26 # 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 BG4 C1 C2 SING N N 1 BG4 C1 O1 SING N N 2 BG4 C1 O3 DOUB N N 3 BG4 C2 C3 SING N N 4 BG4 C2 N1 SING N N 5 BG4 C2 H2 SING N N 6 BG4 C3 C4 SING N N 7 BG4 C3 C6 SING N N 8 BG4 C3 H3 SING N N 9 BG4 C4 C5 SING N N 10 BG4 C4 H41 SING N N 11 BG4 C4 H42 SING N N 12 BG4 C5 N1 SING N N 13 BG4 C5 N2 SING N N 14 BG4 C5 H5 SING N N 15 BG4 C6 H61 SING N N 16 BG4 C6 H62 SING N N 17 BG4 C6 H63 SING N N 18 BG4 N1 HN1 SING N N 19 BG4 O1 HO1 SING N N 20 BG4 N2 O2 SING N N 21 BG4 N2 C7 SING N N 22 BG4 O2 HO2 SING N N 23 BG4 C7 H71 SING N N 24 BG4 C7 H72 SING N N 25 BG4 C7 H73 SING N N 26 # 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 BG4 SMILES ACDLabs 10.04 "O=C(O)C1NC(N(O)C)CC1C" BG4 SMILES_CANONICAL CACTVS 3.341 "C[C@@H]1C[C@H](N[C@H]1C(O)=O)N(C)O" BG4 SMILES CACTVS 3.341 "C[CH]1C[CH](N[CH]1C(O)=O)N(C)O" BG4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1C[C@H](N[C@H]1C(=O)O)[N@](C)O" BG4 SMILES "OpenEye OEToolkits" 1.5.0 "CC1CC(NC1C(=O)O)N(C)O" BG4 InChI InChI 1.03 "InChI=1S/C7H14N2O3/c1-4-3-5(9(2)12)8-6(4)7(10)11/h4-6,8,12H,3H2,1-2H3,(H,10,11)/t4-,5-,6-/m1/s1" BG4 InChIKey InChI 1.03 PGYJBAGGGAUHGV-HSUXUTPPSA-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 BG4 "SYSTEMATIC NAME" ACDLabs 10.04 "(3R,5R)-5-[hydroxy(methyl)amino]-3-methyl-D-proline" BG4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,5R)-5-(hydroxy-methyl-amino)-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 BG4 "Create component" 2004-07-14 RCSB BG4 "Modify descriptor" 2011-06-04 RCSB #