data_HS8 # _chem_comp.id HS8 _chem_comp.name "3-(1-sulfo-1H-imidazol-3-ium-4-yl)-L-alanine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H10 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2008-11-13 _chem_comp.pdbx_modified_date 2023-11-03 _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 236.226 _chem_comp.one_letter_code H _chem_comp.three_letter_code HS8 _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 3ETS _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 HS8 N N N 0 1 N N N Y Y N -20.566 33.515 6.261 2.182 1.490 0.604 N HS8 1 HS8 CA CA C 0 1 N N S Y N N -19.333 34.010 6.755 2.717 0.136 0.407 CA HS8 2 HS8 CB CB C 0 1 N N N N N N -18.912 33.243 7.969 1.986 -0.536 -0.757 CB HS8 3 HS8 CG CG C 0 1 Y N N N N N -19.784 33.479 9.152 0.535 -0.728 -0.396 CG HS8 4 HS8 ND1 ND1 N 1 1 Y N N N N N -21.128 33.247 9.133 -0.006 -1.837 0.129 ND1 HS8 5 HS8 CE1 CE1 C 0 1 Y N N N N N -21.630 33.473 10.331 -1.284 -1.648 0.313 CE1 HS8 6 HS8 NE2 NE2 N 0 1 Y N N N N N -20.701 34.087 11.038 -1.599 -0.399 -0.094 NE2 HS8 7 HS8 CD2 CD2 C 0 1 Y N N N N N -19.505 33.958 10.381 -0.444 0.186 -0.538 CD2 HS8 8 HS8 C C C 0 1 N N N Y N Y -18.230 33.859 5.777 4.189 0.217 0.096 C HS8 9 HS8 O O O 0 1 N N N Y N Y -18.342 33.110 4.839 4.665 1.251 -0.310 O HS8 10 HS8 O3 O3 O 0 1 N N N N N N -19.564 35.150 13.222 -3.091 1.325 -1.038 O3 HS8 11 HS8 S S S 0 1 N N N N N N -20.981 35.193 12.768 -3.101 0.297 -0.057 S HS8 12 HS8 O1 O1 O 0 1 N N N N N N -21.456 36.489 12.276 -4.038 -0.771 -0.060 O1 HS8 13 HS8 O2 O2 O 0 1 N N N N N N -21.840 34.648 13.779 -3.244 0.989 1.291 O2 HS8 14 HS8 OXT OXT O 0 1 N Y N Y N Y -17.144 34.587 6.036 4.972 -0.859 0.269 OXT HS8 15 HS8 H H H 0 1 N N N Y Y N -21.207 33.398 7.020 2.307 2.053 -0.225 HN HS8 16 HS8 H2 H2 H 0 1 N Y N Y Y N -20.945 34.164 5.601 1.212 1.460 0.877 HNA HS8 17 HS8 HA HA H 0 1 N N N Y N N -19.505 35.074 6.973 2.569 -0.448 1.315 HA HS8 18 HS8 HB2 HB2 H 0 1 N N N N N N -18.947 32.171 7.726 2.059 0.093 -1.644 HB HS8 19 HS8 HB3 HB3 H 0 1 N N N N N N -17.901 33.585 8.236 2.441 -1.505 -0.961 HBA HS8 20 HS8 HD2 HD2 H 0 1 N N N N N N -18.527 34.195 10.773 -0.338 1.187 -0.929 HD2 HS8 21 HS8 HO2 HO2 H 0 1 N N N N N N -21.347 34.527 14.582 -4.094 1.432 1.417 HO2 HS8 22 HS8 HXT HXT H 0 1 N Y N Y N Y -16.485 34.421 5.372 5.910 -0.759 0.056 HOXT HS8 23 HS8 HD1 HD1 H 0 1 N N N N N N -21.652 32.951 8.334 0.477 -2.652 0.339 HND1 HS8 24 HS8 HE1 HE1 H 0 1 N N N N N N -22.619 33.205 10.671 -1.975 -2.370 0.722 HE1 HS8 25 # 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 HS8 N CA SING N N 1 HS8 N H SING N N 2 HS8 N H2 SING N N 3 HS8 CA CB SING N N 4 HS8 CA HA SING N N 5 HS8 CB CG SING N N 6 HS8 CB HB2 SING N N 7 HS8 CB HB3 SING N N 8 HS8 CG CD2 DOUB Y N 9 HS8 ND1 CG SING Y N 10 HS8 ND1 CE1 DOUB Y N 11 HS8 CE1 NE2 SING Y N 12 HS8 NE2 S SING N N 13 HS8 CD2 NE2 SING Y N 14 HS8 CD2 HD2 SING N N 15 HS8 C CA SING N N 16 HS8 C OXT SING N N 17 HS8 O C DOUB N N 18 HS8 S O3 DOUB N N 19 HS8 S O2 SING N N 20 HS8 O1 S DOUB N N 21 HS8 O2 HO2 SING N N 22 HS8 OXT HXT SING N N 23 HS8 ND1 HD1 SING N N 24 HS8 CE1 HE1 SING N N 25 # 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 HS8 SMILES ACDLabs 10.04 "O=S(=O)(O)n1cc([nH+]c1)CC(C(=O)O)N" HS8 SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1cn(c[nH+]1)[S](O)(=O)=O)C(O)=O" HS8 SMILES CACTVS 3.341 "N[CH](Cc1cn(c[nH+]1)[S](O)(=O)=O)C(O)=O" HS8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c([nH+]cn1S(=O)(=O)O)C[C@@H](C(=O)O)N" HS8 SMILES "OpenEye OEToolkits" 1.5.0 "c1c([nH+]cn1S(=O)(=O)O)CC(C(=O)O)N" HS8 InChI InChI 1.03 "InChI=1S/C6H9N3O5S/c7-5(6(10)11)1-4-2-9(3-8-4)15(12,13)14/h2-3,5H,1,7H2,(H,10,11)(H,12,13,14)/p+1/t5-/m0/s1" HS8 InChIKey InChI 1.03 ZAZULAQGGKFKSM-YFKPBYRVSA-O # 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 HS8 "SYSTEMATIC NAME" ACDLabs 10.04 "3-(1-sulfo-1H-imidazol-3-ium-4-yl)-L-alanine" HS8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(1-sulfoimidazol-3-ium-4-yl)propanoic 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 HS8 "Create component" 2008-11-13 RCSB HS8 "Modify aromatic_flag" 2011-06-04 RCSB HS8 "Modify descriptor" 2011-06-04 RCSB HS8 "Modify backbone" 2023-11-03 PDBE #