data_HYI # _chem_comp.id HYI _chem_comp.name "(2S)-2-AMINO-4-[(2R,3R)-2,3-DIHYDROXY-3-N-HYDROXYCARBAMOYL-PROPYLMERCAPTO]BUTYRIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H16 N2 O6 S" _chem_comp.mon_nstd_parent_comp_id MET _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-01-20 _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 268.287 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HYI _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2FQO _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 HYI O O O 0 1 N N N -19.077 33.234 -13.656 6.382 0.087 -0.889 O HYI 1 HYI C C C 0 1 N N N -19.192 33.184 -14.901 5.728 -0.353 0.027 C HYI 2 HYI OXT OXT O 0 1 N N N -18.912 34.101 -15.703 6.123 -1.471 0.657 OXT HYI 3 HYI CA CA C 0 1 N N S -19.720 31.880 -15.500 4.469 0.352 0.461 CA HYI 4 HYI N N N 0 1 N N N -19.801 30.849 -14.456 4.497 1.742 -0.014 N HYI 5 HYI CB CB C 0 1 N N N -21.104 32.119 -16.111 3.253 -0.365 -0.129 CB HYI 6 HYI CG CG C 0 1 N N N -22.097 32.646 -15.073 1.972 0.274 0.411 CG HYI 7 HYI SD SD S 0 1 N N N -23.727 33.061 -15.794 0.531 -0.576 -0.289 SD HYI 8 HYI C5 C5 C 0 1 N N N -24.357 31.386 -16.174 -0.804 0.364 0.503 C5 HYI 9 HYI C4 C4 C 0 1 N N R -24.877 31.264 -17.608 -2.156 -0.190 0.049 C4 HYI 10 HYI O4 O4 O 0 1 N N N -25.874 32.261 -17.843 -2.267 -0.072 -1.370 O4 HYI 11 HYI C3 C3 C 0 1 N N R -25.472 29.879 -17.872 -3.282 0.602 0.717 C3 HYI 12 HYI O3 O3 O 0 1 N N N -26.595 29.664 -17.013 -3.114 1.994 0.440 O3 HYI 13 HYI C2 C2 C 0 1 N N N -25.945 29.816 -19.325 -4.610 0.139 0.178 C2 HYI 14 HYI O2 O2 O 0 1 N N N -27.129 29.976 -19.611 -5.301 0.899 -0.467 O2 HYI 15 HYI N1 N1 N 0 1 N N N -24.982 29.587 -20.216 -5.031 -1.120 0.412 N1 HYI 16 HYI O1 O1 O 0 1 N N N -25.276 29.509 -21.541 -6.279 -1.555 -0.095 O1 HYI 17 HYI HXT HXT H 0 1 N N N -18.593 34.856 -15.223 6.931 -1.923 0.378 HXT HYI 18 HYI HA HA H 0 1 N N N -19.033 31.536 -16.287 4.404 0.342 1.549 HA HYI 19 HYI HN1A 1HN H 0 0 N N N -19.004 30.919 -13.856 4.558 1.702 -1.021 HN1A HYI 20 HYI HN2 2HN H 0 1 N N N -19.819 29.944 -14.881 3.598 2.142 0.207 HN2 HYI 21 HYI HB1 1HB H 0 1 N N N -21.482 31.159 -16.493 3.272 -0.278 -1.215 HB1 HYI 22 HYI HB2 2HB H 0 1 N N N -21.011 32.860 -16.919 3.281 -1.418 0.152 HB2 HYI 23 HYI HG1 1HG H 0 1 N N N -21.676 33.570 -14.650 1.953 0.187 1.498 HG1 HYI 24 HYI HG2 2HG H 0 1 N N N -22.244 31.869 -14.309 1.945 1.327 0.131 HG2 HYI 25 HYI H51 1H5 H 0 1 N N N -25.198 31.182 -15.495 -0.719 0.273 1.586 H51 HYI 26 HYI H52 2H5 H 0 1 N N N -23.536 30.667 -16.039 -0.727 1.413 0.219 H52 HYI 27 HYI H4 H4 H 0 1 N N N -24.027 31.409 -18.291 -2.232 -1.240 0.333 H4 HYI 28 HYI HO4 HO4 H 0 1 N N N -26.095 32.688 -17.024 -2.194 0.870 -1.579 HO4 HYI 29 HYI H3 H3 H 0 1 N N N -24.710 29.109 -17.681 -3.250 0.440 1.794 H3 HYI 30 HYI HO3 HO3 H 0 1 N N N -26.300 29.616 -16.111 -3.148 2.093 -0.522 HO3 HYI 31 HYI HN1 HN1 H 0 1 N N N -24.037 29.472 -19.909 -4.478 -1.728 0.927 HN1 HYI 32 HYI HO1 HO1 H 0 1 N N N -26.219 29.491 -21.656 -6.388 -2.475 0.182 HO1 HYI 33 # 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 HYI O C DOUB N N 1 HYI C OXT SING N N 2 HYI C CA SING N N 3 HYI OXT HXT SING N N 4 HYI CA N SING N N 5 HYI CA CB SING N N 6 HYI CA HA SING N N 7 HYI N HN1A SING N N 8 HYI N HN2 SING N N 9 HYI CB CG SING N N 10 HYI CB HB1 SING N N 11 HYI CB HB2 SING N N 12 HYI CG SD SING N N 13 HYI CG HG1 SING N N 14 HYI CG HG2 SING N N 15 HYI SD C5 SING N N 16 HYI C5 C4 SING N N 17 HYI C5 H51 SING N N 18 HYI C5 H52 SING N N 19 HYI C4 O4 SING N N 20 HYI C4 C3 SING N N 21 HYI C4 H4 SING N N 22 HYI O4 HO4 SING N N 23 HYI C3 O3 SING N N 24 HYI C3 C2 SING N N 25 HYI C3 H3 SING N N 26 HYI O3 HO3 SING N N 27 HYI C2 O2 DOUB N N 28 HYI C2 N1 SING N N 29 HYI N1 O1 SING N N 30 HYI N1 HN1 SING N N 31 HYI O1 HO1 SING N N 32 # 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 HYI SMILES ACDLabs 10.04 "O=C(NO)C(O)C(O)CSCCC(N)C(=O)O" HYI SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCSC[C@H](O)[C@@H](O)C(=O)NO)C(O)=O" HYI SMILES CACTVS 3.341 "N[CH](CCSC[CH](O)[CH](O)C(=O)NO)C(O)=O" HYI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CSC[C@@H]([C@H](C(=O)NO)O)O)[C@@H](C(=O)O)N" HYI SMILES "OpenEye OEToolkits" 1.5.0 "C(CSCC(C(C(=O)NO)O)O)C(C(=O)O)N" HYI InChI InChI 1.03 "InChI=1S/C8H16N2O6S/c9-4(8(14)15)1-2-17-3-5(11)6(12)7(13)10-16/h4-6,11-12,16H,1-3,9H2,(H,10,13)(H,14,15)/t4-,5-,6+/m0/s1" HYI InChIKey InChI 1.03 PWFBZASPUNGGAM-HCWXCVPCSA-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 HYI "SYSTEMATIC NAME" ACDLabs 10.04 "S-[(2R,3R)-2,3-dihydroxy-4-(hydroxyamino)-4-oxobutyl]-L-homocysteine" HYI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-[(2R,3R)-2,3-dihydroxy-4-(hydroxyamino)-4-oxo-butyl]sulfanyl-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 HYI "Create component" 2006-01-20 RCSB HYI "Modify descriptor" 2011-06-04 RCSB #