data_3GE # _chem_comp.id 3GE _chem_comp.name "(2S)-3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-2-[[2-(hydroxymethyl)-3-oxidanyl-propyl]amino]-3-methyl-butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H18 N O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-15 _chem_comp.pdbx_modified_date 2015-01-16 _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 268.307 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3GE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 4R3B _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 3GE OAC OAC O 0 1 N N N 9.187 34.186 6.202 ? ? ? OAC 3GE 1 3GE CAI CAI C 0 1 N N N 8.306 33.840 5.415 ? ? ? CAI 3GE 2 3GE CAN CAN C 0 1 N N N 7.666 34.938 4.674 ? ? ? CAN 3GE 3 3GE CAK CAK C 0 1 N N N 6.433 34.617 3.871 ? ? ? CAK 3GE 4 3GE OAG OAG O 0 1 N N N 5.384 34.736 4.819 ? ? ? OAG 3GE 5 3GE CAJ CAJ C 0 1 N N N 8.147 36.202 4.760 ? ? ? CAJ 3GE 6 3GE N N N 0 1 N N N 7.618 37.178 4.147 ? ? ? N 3GE 7 3GE CA CA C 0 1 N N S 8.139 38.545 4.250 ? ? ? CA 3GE 8 3GE C C C 0 1 N N N 9.418 38.742 3.471 ? ? ? C 3GE 9 3GE O O O 0 1 N N N 9.648 38.015 2.481 ? ? ? O 3GE 10 3GE OXT OXT O 0 1 N N N 10.215 39.629 3.856 ? ? ? OXT 3GE 11 3GE CB CB C 0 1 N N N 7.068 39.651 4.006 ? ? ? CB 3GE 12 3GE CG1 CG1 C 0 1 N N N 7.455 40.626 2.901 ? ? ? CG1 3GE 13 3GE CG2 CG2 C 0 1 N N N 6.972 40.420 5.315 ? ? ? CG2 3GE 14 3GE SAP SAP S 0 1 N N N 5.534 39.091 3.624 ? ? ? SAP 3GE 15 3GE OAE OAE O 0 1 N N N 5.065 38.157 4.610 ? ? ? OAE 3GE 16 3GE OAF OAF O 0 1 N N N 5.515 38.461 2.326 ? ? ? OAF 3GE 17 3GE H1 H1 H 0 1 N N N 7.526 33.314 5.986 ? ? ? H1 3GE 18 3GE H2 H2 H 0 1 N N N 8.304 34.739 3.800 ? ? ? H2 3GE 19 3GE H3 H3 H 0 1 N N N 6.302 35.334 3.047 ? ? ? H3 3GE 20 3GE H4 H4 H 0 1 N N N 6.483 33.596 3.465 ? ? ? H4 3GE 21 3GE H5 H5 H 0 1 N N N 4.553 34.549 4.398 ? ? ? H5 3GE 22 3GE H6 H6 H 0 1 N N N 9.191 36.155 4.416 ? ? ? H6 3GE 23 3GE H7 H7 H 0 1 N N N 8.427 38.669 5.304 ? ? ? H7 3GE 24 3GE H8 H8 H 0 1 N N N 10.976 39.640 3.287 ? ? ? H8 3GE 25 3GE H9 H9 H 0 1 N N N 8.459 41.028 3.101 ? ? ? H9 3GE 26 3GE H10 H10 H 0 1 N N N 7.455 40.102 1.934 ? ? ? H10 3GE 27 3GE H11 H11 H 0 1 N N N 6.729 41.452 2.870 ? ? ? H11 3GE 28 3GE H12 H12 H 0 1 N N N 6.693 39.731 6.126 ? ? ? H12 3GE 29 3GE H13 H13 H 0 1 N N N 7.945 40.879 5.543 ? ? ? H13 3GE 30 3GE H14 H14 H 0 1 N N N 6.208 41.206 5.223 ? ? ? H14 3GE 31 3GE H17 H17 H 0 1 N N N 9.544 33.420 6.635 ? ? ? H17 3GE 32 3GE H18 H18 H 0 1 N N N 8.753 33.151 4.684 ? ? ? H18 3GE 33 3GE H19 H19 H 0 1 N N N 8.125 36.465 5.828 ? ? ? H19 3GE 34 3GE H20 H20 H 0 1 N N N 6.668 37.218 4.456 ? ? ? H20 3GE 35 # # 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 3GE OAF SAP DOUB N N 1 3GE O C DOUB N N 2 3GE CG1 CB SING N N 3 3GE C OXT SING N N 4 3GE C CA SING N N 5 3GE SAP CB SING N N 6 3GE SAP OAE DOUB N N 7 3GE CAK CAN SING N N 8 3GE CAK OAG SING N N 9 3GE CB CA SING N N 10 3GE CB CG2 SING N N 11 3GE N CA SING N N 12 3GE N CAJ SING N N 13 3GE CAN CAJ SING N N 14 3GE CAN CAI SING N N 15 3GE CAI OAC SING N N 16 3GE CAI H1 SING N N 17 3GE CAN H2 SING N N 18 3GE CAK H3 SING N N 19 3GE CAK H4 SING N N 20 3GE OAG H5 SING N N 21 3GE CAJ H6 SING N N 22 3GE CA H7 SING N N 23 3GE OXT H8 SING N N 24 3GE CG1 H9 SING N N 25 3GE CG1 H10 SING N N 26 3GE CG1 H11 SING N N 27 3GE CG2 H12 SING N N 28 3GE CG2 H13 SING N N 29 3GE CG2 H14 SING N N 30 3GE OAC H17 SING N N 31 3GE CAI H18 SING N N 32 3GE CAJ H19 SING N N 33 3GE N H20 SING N N 34 # # 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 3GE InChI InChI 1.03 "InChI=1S/C9H19NO6S/c1-9(2,17(15)16)7(8(13)14)10-3-6(4-11)5-12/h6-7,10-12,17H,3-5H2,1-2H3,(H,13,14)/t7-/m0/s1" 3GE InChIKey InChI 1.03 DNKMWLLNEKWQGX-ZETCQYMHSA-N 3GE SMILES_CANONICAL CACTVS 3.385 "CC(C)([C@@H](NCC(CO)CO)C(O)=O)[S](=O)=O" 3GE SMILES CACTVS 3.385 "CC(C)([CH](NCC(CO)CO)C(O)=O)[S](=O)=O" 3GE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)([C@H](C(=O)O)NCC(CO)CO)[S](=O)=O" 3GE SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C(C(=O)O)NCC(CO)CO)[S](=O)=O" # _pdbx_chem_comp_identifier.comp_id 3GE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.7.6 _pdbx_chem_comp_identifier.identifier "(2S)-3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-2-[[2-(hydroxymethyl)-3-oxidanyl-propyl]amino]-3-methyl-butanoic 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 3GE "Create component" 2014-08-15 RCSB 3GE "Initial release" 2015-01-21 RCSB ##