data_OHS # _chem_comp.id OHS _chem_comp.name "O-(CARBOXYSULFANYL)-4-OXO-L-HOMOSERINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H7 N O6 S" _chem_comp.mon_nstd_parent_comp_id ASP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-02-02 _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 209.177 _chem_comp.one_letter_code D _chem_comp.three_letter_code OHS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 OHS OXT OXT O 0 1 N Y N 9.390 3.350 -8.510 -0.724 -3.439 1.172 OXT OHS 1 OHS C C C 0 1 N N N 8.240 3.440 -8.010 -0.925 -2.615 0.109 C OHS 2 OHS O O O 0 1 N N N 7.310 2.640 -8.240 -0.550 -2.892 -1.022 O OHS 3 OHS CA CA C 0 1 N N R 7.960 4.610 -7.050 -1.648 -1.343 0.510 CA OHS 4 OHS N N N 0 1 N N N 9.180 5.380 -6.750 -2.504 -0.926 -0.601 N OHS 5 OHS CB CB C 0 1 N N N 7.370 4.120 -5.720 -0.645 -0.243 0.854 CB OHS 6 OHS CG CG C 0 1 N N N 5.850 3.910 -5.740 0.243 -0.642 2.009 CG OHS 7 OHS OD1 OD1 O 0 1 N N N 5.230 3.780 -6.800 1.456 -0.782 1.907 OD1 OHS 8 OHS OD2 OD2 O 0 1 N N N 5.290 3.890 -4.500 -0.517 -0.791 3.136 OD2 OHS 9 OHS SE SE S 0 1 N N N 3.800 3.710 -4.490 0.304 -1.232 4.515 SE OHS 10 OHS CZ CZ C 0 1 N N N 3.280 3.860 -2.820 -1.112 -1.268 5.567 CZ OHS 11 OHS OW OW O 0 1 N N N 4.160 4.040 -1.950 -2.224 -1.003 5.129 OW OHS 12 OHS OZ OZ O 0 1 N N N 2.060 3.780 -2.580 -0.902 -1.580 6.875 OZ OHS 13 OHS HA1 1HA H 0 1 N N N 7.301 5.197 -7.520 -2.302 -1.572 1.359 HA1 OHS 14 OHS H2 HAC H 0 1 N Y N 8.940 6.110 -6.110 -2.064 -0.657 -1.453 H2 OHS 15 OHS H HAA H 0 1 N N N 9.550 5.760 -7.590 -3.460 -0.732 -0.405 H OHS 16 OHS HB2 1HB H 0 1 N N N 7.583 4.797 -5.015 -1.147 0.699 1.109 HB2 OHS 17 OHS HB3 2HB H 0 1 N N N 7.803 3.249 -5.488 0.000 0.000 -0.000 HB3 OHS 18 OHS HXT HO1 H 0 1 N Y N 9.430 2.590 -9.078 -0.255 -4.276 0.968 HXT OHS 19 OHS HZ HO2 H 0 1 N N N 1.913 3.876 -1.646 -1.734 -1.562 7.394 HZ OHS 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 OHS OXT C SING N N 1 OHS C O DOUB N N 2 OHS C CA SING N N 3 OHS CA N SING N N 4 OHS CA CB SING N N 5 OHS CA HA1 SING N N 6 OHS N H2 SING N N 7 OHS N H SING N N 8 OHS CB CG SING N N 9 OHS CB HB2 SING N N 10 OHS CB HB3 SING N N 11 OHS CG OD1 DOUB N N 12 OHS CG OD2 SING N N 13 OHS OD2 SE SING N N 14 OHS SE CZ SING N N 15 OHS CZ OW DOUB N N 16 OHS CZ OZ SING N N 17 OHS HXT OXT SING N N 18 OHS HZ OZ 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 OHS SMILES ACDLabs 10.04 "O=C(O)SOC(=O)CC(N)C(=O)O" OHS SMILES_CANONICAL CACTVS 3.341 "N[C@H](CC(=O)OSC(O)=O)C(O)=O" OHS SMILES CACTVS 3.341 "N[CH](CC(=O)OSC(O)=O)C(O)=O" OHS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H](C(=O)O)N)C(=O)OSC(=O)O" OHS SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)C(=O)OSC(=O)O" OHS InChI InChI 1.03 "InChI=1S/C5H7NO6S/c6-2(4(8)9)1-3(7)12-13-5(10)11/h2H,1,6H2,(H,8,9)(H,10,11)/t2-/m1/s1" OHS InChIKey InChI 1.03 XLRNXEYAFDOPMG-UWTATZPHSA-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 OHS "SYSTEMATIC NAME" ACDLabs 10.04 "O-(carboxysulfanyl)-4-oxo-D-homoserine" OHS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-4-carboxysulfanyloxy-4-oxo-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 OHS "Create component" 2005-02-02 RCSB OHS "Modify descriptor" 2011-06-04 RCSB #