data_BG3 # _chem_comp.id BG3 _chem_comp.name "3-METHYL-5-SULFO-PYRROLIDINE-2-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H11 N O5 S" _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 209.220 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BG3 _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 1TV4 _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 BG3 C1 C1 C 0 1 N N N 24.415 90.183 85.208 1.019 -0.176 -0.372 C1 BG3 1 BG3 C2 C2 C 0 1 N N R 25.839 89.777 85.717 1.352 0.011 -1.821 C2 BG3 2 BG3 C3 C3 C 0 1 N N R 26.138 89.910 87.181 0.198 -0.382 -2.737 C3 BG3 3 BG3 C4 C4 C 0 1 N N N 27.547 89.390 87.190 -0.678 0.876 -2.779 C4 BG3 4 BG3 C5 C5 C 0 1 N N S 27.219 88.109 86.357 0.221 2.020 -2.311 C5 BG3 5 BG3 C6 C6 C 0 1 N N N 26.142 91.313 87.650 0.687 -0.754 -4.138 C6 BG3 6 BG3 O1 O1 O 0 1 N N N 24.239 91.045 84.344 0.937 0.723 0.451 O1 BG3 7 BG3 N1 N1 N 0 1 N N N 26.103 88.375 85.362 1.540 1.434 -2.079 N1 BG3 8 BG3 S1 S1 S 0 1 N N N 28.686 87.510 85.513 0.264 3.344 -3.479 S1 BG3 9 BG3 O2 O2 O 0 1 N N N 29.728 87.263 86.528 -1.081 3.853 -3.653 O2 BG3 10 BG3 O3 O3 O 0 1 N N N 28.321 86.299 84.761 1.080 2.938 -4.607 O3 BG3 11 BG3 O4 O4 O 0 1 N N N 29.161 88.568 84.605 1.113 4.395 -2.566 O4 BG3 12 BG3 O5 O5 O 0 1 N N N ? ? ? 0.823 -1.488 -0.091 O5 BG3 13 BG3 H2 H2 H 0 1 N N N 26.494 90.525 85.212 2.265 -0.556 -2.027 H2 BG3 14 BG3 H3 H3 H 0 1 N N N 25.396 89.396 87.835 -0.375 -1.227 -2.338 H3 BG3 15 BG3 H41 1H4 H 0 1 N N N 28.049 89.258 88.177 -1.117 1.033 -3.770 H41 BG3 16 BG3 H42 2H4 H 0 1 N N N 28.355 90.063 86.818 -1.506 0.758 -2.069 H42 BG3 17 BG3 H5 H5 H 0 1 N N N 26.871 87.320 87.064 -0.175 2.449 -1.384 H5 BG3 18 BG3 H61 1H6 H 0 1 N N N 25.183 91.820 87.394 1.484 -1.502 -4.081 H61 BG3 19 BG3 H62 2H6 H 0 1 N N N 26.364 91.412 88.738 -0.131 -1.168 -4.734 H62 BG3 20 BG3 H63 3H6 H 0 1 N N N 26.844 91.932 87.044 1.078 0.127 -4.655 H63 BG3 21 BG3 HN1 HN1 H 0 1 N N N 26.309 88.183 84.382 2.035 1.906 -1.325 HN1 BG3 22 BG3 HO4 HO4 H 0 1 N N N 29.937 88.251 84.158 0.626 4.780 -1.800 HO4 BG3 23 BG3 HO5 HO5 H 0 1 N N N -0.864 0.246 -0.309 0.605 -1.631 0.854 HO5 BG3 24 # 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 BG3 C1 C2 SING N N 1 BG3 C1 O1 DOUB N N 2 BG3 C1 O5 SING N N 3 BG3 C2 C3 SING N N 4 BG3 C2 N1 SING N N 5 BG3 C2 H2 SING N N 6 BG3 C3 C4 SING N N 7 BG3 C3 C6 SING N N 8 BG3 C3 H3 SING N N 9 BG3 C4 C5 SING N N 10 BG3 C4 H41 SING N N 11 BG3 C4 H42 SING N N 12 BG3 C5 N1 SING N N 13 BG3 C5 S1 SING N N 14 BG3 C5 H5 SING N N 15 BG3 C6 H61 SING N N 16 BG3 C6 H62 SING N N 17 BG3 C6 H63 SING N N 18 BG3 N1 HN1 SING N N 19 BG3 S1 O2 DOUB N N 20 BG3 S1 O3 DOUB N N 21 BG3 S1 O4 SING N N 22 BG3 O4 HO4 SING N N 23 BG3 O5 HO5 SING N N 24 # 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 BG3 SMILES ACDLabs 10.04 "O=S(=O)(O)C1NC(C(=O)O)C(C)C1" BG3 SMILES_CANONICAL CACTVS 3.341 "C[C@@H]1C[C@@H](N[C@H]1C(O)=O)[S](O)(=O)=O" BG3 SMILES CACTVS 3.341 "C[CH]1C[CH](N[CH]1C(O)=O)[S](O)(=O)=O" BG3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1C[C@@H](N[C@H]1C(=O)O)S(=O)(=O)O" BG3 SMILES "OpenEye OEToolkits" 1.5.0 "CC1CC(NC1C(=O)O)S(=O)(=O)O" BG3 InChI InChI 1.03 "InChI=1S/C6H11NO5S/c1-3-2-4(13(10,11)12)7-5(3)6(8)9/h3-5,7H,2H2,1H3,(H,8,9)(H,10,11,12)/t3-,4+,5-/m1/s1" BG3 InChIKey InChI 1.03 PZCKFQRRNSACOM-MROZADKFSA-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 BG3 "SYSTEMATIC NAME" ACDLabs 10.04 "(3R,5S)-3-methyl-5-sulfo-D-proline" BG3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,5S)-3-methyl-5-sulfo-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 BG3 "Create component" 2004-07-14 RCSB BG3 "Modify descriptor" 2011-06-04 RCSB #