data_HOQ # _chem_comp.id HOQ _chem_comp.name "(1R)-2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROPYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H19 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 2001-10-29 _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 277.337 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HOQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _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 HOQ C1 C1 C 0 1 N N N 34.753 17.464 4.551 -2.860 2.414 5.397 C1 HOQ 1 HOQ O1 O1 O 0 1 N N N 35.750 18.011 4.105 -2.211 2.750 6.378 O1 HOQ 2 HOQ OXT OXT O 0 1 N N N ? ? ? -4.144 1.973 5.491 OXT HOQ 3 HOQ C2 C2 C 0 1 N N R 33.422 17.525 3.870 -2.361 2.424 3.951 C2 HOQ 4 HOQ C21 C21 C 0 1 N N N 32.707 18.824 4.240 -2.727 3.728 3.178 C21 HOQ 5 HOQ O22 O22 O 0 1 N N N 33.143 19.191 5.555 -2.122 3.684 1.879 O22 HOQ 6 HOQ C3 C3 C 0 1 N N R 33.542 17.361 2.345 -0.872 2.093 3.946 C3 HOQ 7 HOQ S4 S4 S 0 1 N N N 34.402 15.836 1.882 -0.593 0.461 4.712 S4 HOQ 8 HOQ C5 C5 C 0 1 N N N 33.006 15.147 0.965 0.191 -0.237 3.214 C5 HOQ 9 HOQ C51 C51 C 0 1 N N N 32.788 13.713 1.371 -0.237 -1.693 3.030 C51 HOQ 10 HOQ C52 C52 C 0 1 N N N 33.307 15.258 -0.512 1.714 -0.144 3.390 C52 HOQ 11 HOQ C6 C6 C 0 1 N N S 31.815 16.029 1.402 -0.385 0.675 2.115 C6 HOQ 12 HOQ C8 C8 C 0 1 N N N 30.668 15.952 0.322 0.385 0.605 0.833 C8 HOQ 13 HOQ O81 O81 O 0 1 N N N 29.938 14.934 0.321 0.985 1.540 0.323 O81 HOQ 14 HOQ O82 O82 O 0 1 N N N 30.575 16.929 -0.456 0.325 -0.642 0.306 O82 HOQ 15 HOQ N7 N7 N 0 1 N N N 32.265 17.389 1.659 -0.321 2.061 2.587 N7 HOQ 16 HOQ C9 C9 C 0 1 N N N 31.204 18.532 4.312 -2.113 4.955 3.870 C9 HOQ 17 HOQ C10 C10 C 0 1 N N N 32.960 19.997 3.291 -4.232 3.965 3.005 C10 HOQ 18 HOQ HXT HXT H 0 1 N N N -0.775 -0.425 0.347 -4.514 1.942 6.399 HXT HOQ 19 HOQ H2 H2 H 0 1 N N N 32.819 16.677 4.225 -2.912 1.611 3.453 H2 HOQ 20 HOQ HOM HOM H 0 1 N N N 34.089 19.272 5.564 -1.987 2.747 1.679 HOM HOQ 21 HOQ H3 H3 H 0 1 N N N 34.131 18.233 2.025 -0.349 2.852 4.536 H3 HOQ 22 HOQ H511 1H51 H 0 0 N N N 32.186 13.203 0.605 -0.439 -2.159 3.999 H511 HOQ 23 HOQ H512 2H51 H 0 0 N N N 32.259 13.681 2.335 -1.146 -1.752 2.423 H512 HOQ 24 HOQ H513 3H51 H 0 0 N N N 33.760 13.208 1.470 0.550 -2.265 2.530 H513 HOQ 25 HOQ H521 1H52 H 0 0 N N N 33.901 14.389 -0.831 2.061 0.875 3.196 H521 HOQ 26 HOQ H522 2H52 H 0 0 N N N 33.875 16.181 -0.702 2.000 -0.416 4.411 H522 HOQ 27 HOQ H523 3H52 H 0 0 N N N 32.364 15.285 -1.078 2.223 -0.820 2.697 H523 HOQ 28 HOQ H6 H6 H 0 1 N N N 31.394 15.653 2.346 -1.423 0.410 1.873 H6 HOQ 29 HOQ HO HO H 0 1 N N N 29.856 16.786 -1.061 0.823 -0.707 -0.537 HO HOQ 30 HOQ HN7 HN7 H 0 1 N N N 31.592 17.859 2.230 0.661 2.337 2.643 HN7 HOQ 31 HOQ H91 1H9 H 0 1 N N N 30.704 18.963 3.432 -1.031 4.836 3.991 H91 HOQ 32 HOQ H92 2H9 H 0 1 N N N 30.787 18.979 5.226 -2.254 5.855 3.259 H92 HOQ 33 HOQ H93 3H9 H 0 1 N N N 31.042 17.444 4.329 -2.555 5.142 4.853 H93 HOQ 34 HOQ H101 1H10 H 0 0 N N N 33.410 19.624 2.359 -4.719 3.142 2.474 H101 HOQ 35 HOQ H102 2H10 H 0 0 N N N 33.645 20.713 3.768 -4.411 4.859 2.396 H102 HOQ 36 HOQ H103 3H10 H 0 0 N N N 32.007 20.497 3.063 -4.739 4.105 3.965 H103 HOQ 37 # 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 HOQ C1 O1 DOUB N N 1 HOQ C1 OXT SING N N 2 HOQ C1 C2 SING N N 3 HOQ OXT HXT SING N N 4 HOQ C2 C21 SING N N 5 HOQ C2 C3 SING N N 6 HOQ C2 H2 SING N N 7 HOQ C21 O22 SING N N 8 HOQ C21 C9 SING N N 9 HOQ C21 C10 SING N N 10 HOQ O22 HOM SING N N 11 HOQ C3 S4 SING N N 12 HOQ C3 N7 SING N N 13 HOQ C3 H3 SING N N 14 HOQ S4 C5 SING N N 15 HOQ C5 C51 SING N N 16 HOQ C5 C52 SING N N 17 HOQ C5 C6 SING N N 18 HOQ C51 H511 SING N N 19 HOQ C51 H512 SING N N 20 HOQ C51 H513 SING N N 21 HOQ C52 H521 SING N N 22 HOQ C52 H522 SING N N 23 HOQ C52 H523 SING N N 24 HOQ C6 C8 SING N N 25 HOQ C6 N7 SING N N 26 HOQ C6 H6 SING N N 27 HOQ C8 O81 DOUB N N 28 HOQ C8 O82 SING N N 29 HOQ O82 HO SING N N 30 HOQ N7 HN7 SING N N 31 HOQ C9 H91 SING N N 32 HOQ C9 H92 SING N N 33 HOQ C9 H93 SING N N 34 HOQ C10 H101 SING N N 35 HOQ C10 H102 SING N N 36 HOQ C10 H103 SING N N 37 # 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 HOQ SMILES ACDLabs 10.04 "O=C(O)C(C(O)(C)C)C1SC(C(C(=O)O)N1)(C)C" HOQ SMILES_CANONICAL CACTVS 3.341 "CC(C)(O)[C@@H]([C@@H]1N[C@@H](C(O)=O)C(C)(C)S1)C(O)=O" HOQ SMILES CACTVS 3.341 "CC(C)(O)[CH]([CH]1N[CH](C(O)=O)C(C)(C)S1)C(O)=O" HOQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)C(C)(C)O)C(=O)O)C" HOQ SMILES "OpenEye OEToolkits" 1.5.0 "CC1(C(NC(S1)C(C(=O)O)C(C)(C)O)C(=O)O)C" HOQ InChI InChI 1.03 "InChI=1S/C11H19NO5S/c1-10(2,17)5(8(13)14)7-12-6(9(15)16)11(3,4)18-7/h5-7,12,17H,1-4H3,(H,13,14)(H,15,16)/t5-,6-,7+/m0/s1" HOQ InChIKey InChI 1.03 MAATUKZAHQWKEG-LYFYHCNISA-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 HOQ "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,4S)-2-[(1R)-1-carboxy-2-hydroxy-2-methylpropyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" HOQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4S)-2-[(2R)-1,3-dihydroxy-3-methyl-1-oxo-butan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic 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 HOQ "Create component" 2001-10-29 RCSB HOQ "Modify descriptor" 2011-06-04 RCSB #