data_HJT # _chem_comp.id HJT _chem_comp.name "(2~{S})-2-azanyl-4-sulfo-butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H9 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 2018-12-11 _chem_comp.pdbx_modified_date 2019-06-07 _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 183.183 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HJT _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 6Q6J _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 HJT CA C1 C 0 1 N N S 21.624 8.891 51.407 -1.815 0.394 -0.581 CA HJT 1 HJT CB C2 C 0 1 N N N 20.850 8.813 52.717 -0.529 -0.127 0.065 CB HJT 2 HJT N N1 N 0 1 N N N 21.391 7.675 50.667 -1.917 1.844 -0.368 N HJT 3 HJT C C3 C 0 1 N N N 23.117 9.099 51.638 -3.004 -0.290 0.044 C HJT 4 HJT O O1 O 0 1 N N N 23.845 8.121 51.974 -3.348 -1.527 -0.347 O HJT 5 HJT CG C4 C 0 1 N N N 19.523 9.576 52.710 0.681 0.473 -0.653 CG HJT 6 HJT OXT O2 O 0 1 N N N 23.646 10.233 51.492 -3.647 0.275 0.897 OXT HJT 7 HJT O1S O3 O 0 1 N N N 17.984 11.145 54.234 2.366 -1.533 -0.146 O1S HJT 8 HJT O2S O4 O 0 1 N N N 20.114 9.595 55.262 3.324 0.517 -0.680 O2S HJT 9 HJT O3S O5 O 0 1 N N N 17.838 8.511 54.556 2.351 0.377 1.426 O3S HJT 10 HJT S S1 S 0 1 N N N 18.862 9.740 54.170 2.205 -0.145 0.113 S HJT 11 HJT H1 H1 H 0 1 N N N 21.242 9.747 50.831 -1.796 0.184 -1.650 H1 HJT 12 HJT H2 H2 H 0 1 N N N 20.638 7.755 52.930 -0.508 0.160 1.116 H2 HJT 13 HJT H3 H3 H 0 1 N N N 21.482 9.228 53.516 -0.497 -1.214 -0.015 H3 HJT 14 HJT H4 H4 H 0 1 N N N 20.409 7.554 50.524 -1.937 2.064 0.617 H4 HJT 15 HJT H5 H5 H 0 1 N N N 21.852 7.730 49.781 -1.165 2.331 -0.832 H5 HJT 16 HJT H7 H7 H 0 1 N N N 24.744 8.413 52.072 -4.118 -1.925 0.082 H7 HJT 17 HJT H8 H8 H 0 1 N N N 19.701 10.579 52.295 0.660 0.185 -1.704 H8 HJT 18 HJT H9 H9 H 0 1 N N N 18.814 9.034 52.067 0.649 1.560 -0.572 H9 HJT 19 HJT H6 H6 H 0 1 N N N 19.949 8.857 55.837 4.212 0.278 -0.382 H6 HJT 20 # # 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 HJT N CA SING N N 1 HJT CA C SING N N 2 HJT CA CB SING N N 3 HJT OXT C DOUB N N 4 HJT C O SING N N 5 HJT CG CB SING N N 6 HJT CG S SING N N 7 HJT S O1S DOUB N N 8 HJT S O3S DOUB N N 9 HJT S O2S SING N N 10 HJT CA H1 SING N N 11 HJT CB H2 SING N N 12 HJT CB H3 SING N N 13 HJT N H4 SING N N 14 HJT N H5 SING N N 15 HJT O H7 SING N N 16 HJT CG H8 SING N N 17 HJT CG H9 SING N N 18 HJT O2S H6 SING N N 19 # # 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 HJT InChI InChI 1.03 "InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)/t3-/m0/s1" HJT InChIKey InChI 1.03 VBOQYPQEPHKASR-VKHMYHEASA-N HJT SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CC[S](O)(=O)=O)C(O)=O" HJT SMILES CACTVS 3.385 "N[CH](CC[S](O)(=O)=O)C(O)=O" HJT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(CS(=O)(=O)O)[C@@H](C(=O)O)N" HJT SMILES "OpenEye OEToolkits" 2.0.6 "C(CS(=O)(=O)O)C(C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id HJT _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-azanyl-4-sulfo-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 HJT "Create component" 2018-12-11 EBI HJT "Initial release" 2019-06-12 RCSB ##