data_LUQ # _chem_comp.id LUQ _chem_comp.name "N-(2-acetamido)-2-aminoethanesulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H10 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-(Carbamoylmethyl)taurine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-09 _chem_comp.pdbx_modified_date 2020-06-17 _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 182.198 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LUQ _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 N _chem_comp.pdbx_model_coordinates_db_code 6ST0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 LUQ C01 C1 C 0 1 N N N -0.809 95.570 186.802 0.132 -0.340 0.002 C01 LUQ 1 LUQ C02 C2 C 0 1 N N N -2.208 95.490 187.303 -0.967 0.724 -0.017 C02 LUQ 2 LUQ C08 C3 C 0 1 N N N -1.396 93.826 185.121 2.530 -0.678 0.006 C08 LUQ 3 LUQ C09 C4 C 0 1 N N N -0.624 92.547 185.483 3.860 0.029 -0.008 C09 LUQ 4 LUQ N07 N1 N 0 1 N N N -0.635 95.059 185.407 1.447 0.315 -0.011 N07 LUQ 5 LUQ N11 N2 N 0 1 N N N 0.198 92.540 186.604 5.003 -0.685 0.005 N11 LUQ 6 LUQ O04 O1 O 0 1 N N N -1.804 97.455 188.887 -2.818 -0.722 1.249 O04 LUQ 7 LUQ O05 O2 O 0 1 N N N -1.762 95.233 189.838 -3.588 1.066 -0.022 O05 LUQ 8 LUQ O06 O3 O 0 1 N N N -3.836 96.186 189.134 -2.820 -0.768 -1.225 O06 LUQ 9 LUQ O10 O4 O 0 1 N N N -0.683 91.503 184.857 3.903 1.241 -0.031 O10 LUQ 10 LUQ S03 S1 S 0 1 N N N -2.418 96.149 188.943 -2.591 -0.084 -0.001 S03 LUQ 11 LUQ H1 H1 H 0 1 N N N -0.167 94.977 187.471 0.036 -0.945 0.904 H1 LUQ 12 LUQ H2 H2 H 0 1 N N N -0.492 96.623 186.827 0.035 -0.978 -0.876 H2 LUQ 13 LUQ H3 H3 H 0 1 N N N -2.856 96.054 186.616 -0.870 1.363 0.861 H3 LUQ 14 LUQ H4 H4 H 0 1 N N N -2.514 94.434 187.311 -0.872 1.329 -0.919 H4 LUQ 15 LUQ H5 H5 H 0 1 N N N -2.330 93.848 185.701 2.449 -1.319 -0.872 H5 LUQ 16 LUQ H6 H6 H 0 1 N N N -1.632 93.801 184.047 2.451 -1.286 0.908 H6 LUQ 17 LUQ H7 H7 H 0 1 N N N 0.336 94.871 185.260 1.537 0.961 0.758 H7 LUQ 18 LUQ H9 H9 H 0 1 N N N 0.697 91.710 186.853 4.969 -1.655 0.023 H9 LUQ 19 LUQ H10 H10 H 0 1 N N N 0.290 93.365 187.161 5.860 -0.230 -0.004 H10 LUQ 20 LUQ H8 H8 H 0 1 N N N -2.408 94.818 190.397 -4.513 0.785 -0.016 H8 LUQ 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 LUQ O10 C09 DOUB N N 1 LUQ C08 N07 SING N N 2 LUQ C08 C09 SING N N 3 LUQ N07 C01 SING N N 4 LUQ C09 N11 SING N N 5 LUQ C01 C02 SING N N 6 LUQ C02 S03 SING N N 7 LUQ O04 S03 DOUB N N 8 LUQ S03 O06 DOUB N N 9 LUQ S03 O05 SING N N 10 LUQ C01 H1 SING N N 11 LUQ C01 H2 SING N N 12 LUQ C02 H3 SING N N 13 LUQ C02 H4 SING N N 14 LUQ C08 H5 SING N N 15 LUQ C08 H6 SING N N 16 LUQ N07 H7 SING N N 17 LUQ N11 H9 SING N N 18 LUQ N11 H10 SING N N 19 LUQ O05 H8 SING N N 20 # # 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 LUQ InChI InChI 1.03 "InChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)" LUQ InChIKey InChI 1.03 DBXNUXBLKRLWFA-UHFFFAOYSA-N LUQ SMILES_CANONICAL CACTVS 3.385 "NC(=O)CNCC[S](O)(=O)=O" LUQ SMILES CACTVS 3.385 "NC(=O)CNCC[S](O)(=O)=O" LUQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CS(=O)(=O)O)NCC(=O)N" LUQ SMILES "OpenEye OEToolkits" 2.0.7 "C(CS(=O)(=O)O)NCC(=O)N" # _pdbx_chem_comp_identifier.comp_id LUQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-[(2-azanyl-2-oxidanylidene-ethyl)amino]ethanesulfonic 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 LUQ "Create component" 2019-09-09 PDBE LUQ "Modify name" 2019-09-12 PDBE LUQ "Initial release" 2019-12-18 RCSB LUQ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LUQ _pdbx_chem_comp_synonyms.name "N-(Carbamoylmethyl)taurine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##