data_9BZ # _chem_comp.id 9BZ _chem_comp.name "(3~{R},5~{R},7~{a}~{S})-2,2-dimethyl-5-(sulfanylmethyl)-3,5,7,7~{a}-tetrahydro-[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H15 N O2 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms L-VC26 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-20 _chem_comp.pdbx_modified_date 2021-03-01 _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 265.416 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9BZ _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 5EWA _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 9BZ O11 O1 O 0 1 N N N 6.484 -3.328 -43.181 1.082 -2.276 0.808 O11 9BZ 1 9BZ C09 C1 C 0 1 N N N 5.614 -3.709 -42.371 1.553 -1.728 -0.160 C09 9BZ 2 9BZ O10 O2 O 0 1 N N N 5.229 -2.992 -41.420 2.541 -2.318 -0.850 O10 9BZ 3 9BZ C08 C2 C 0 1 N N R 5.038 -5.083 -42.596 1.026 -0.385 -0.596 C08 9BZ 4 9BZ N07 N1 N 0 1 N N N 4.693 -5.874 -41.402 -0.289 -0.177 0.004 N07 9BZ 5 9BZ C03 C3 C 0 1 N N R 5.688 -6.242 -40.460 -1.333 -0.169 -1.042 C03 9BZ 6 9BZ C02 C4 C 0 1 N N N 5.436 -5.172 -39.384 -2.289 -1.348 -0.845 C02 9BZ 7 9BZ S01 S1 S 0 1 N N N 5.758 -5.839 -37.760 -3.081 -1.219 0.782 S01 9BZ 8 9BZ S04 S2 S 0 1 N N N 5.203 -7.888 -40.086 -2.225 1.418 -0.821 S04 9BZ 9 9BZ C05 C5 C 0 1 N N N 3.597 -7.874 -40.783 -0.901 2.205 0.191 C05 9BZ 10 9BZ C06 C6 C 0 1 N N S 3.364 -6.409 -41.179 -0.377 0.955 0.946 C06 9BZ 11 9BZ S13 S3 S 0 1 N N N 2.627 -6.164 -42.751 1.372 1.258 1.420 S13 9BZ 12 9BZ C12 C7 C 0 1 N N N 3.797 -5.044 -43.486 2.049 0.704 -0.200 C12 9BZ 13 9BZ C15 C8 C 0 1 N N N 3.191 -3.628 -43.520 3.449 0.109 -0.037 C15 9BZ 14 9BZ C14 C9 C 0 1 N N N 4.264 -5.480 -44.884 2.055 1.849 -1.215 C14 9BZ 15 9BZ H1 H1 H 0 1 N N N 5.696 -2.165 -41.438 2.843 -3.180 -0.535 H1 9BZ 16 9BZ H2 H2 H 0 1 N N N 5.798 -5.654 -43.150 0.920 -0.386 -1.681 H2 9BZ 17 9BZ H4 H4 H 0 1 N N N 6.719 -6.231 -40.843 -0.877 -0.212 -2.031 H4 9BZ 18 9BZ H5 H5 H 0 1 N N N 6.101 -4.314 -39.562 -3.052 -1.329 -1.623 H5 9BZ 19 9BZ H6 H6 H 0 1 N N N 4.388 -4.841 -39.439 -1.731 -2.282 -0.905 H6 9BZ 20 9BZ H7 H7 H 0 1 N N N 5.500 -4.821 -36.994 -3.879 -2.301 0.816 H7 9BZ 21 9BZ H8 H8 H 0 1 N N N 2.850 -8.201 -40.045 -0.127 2.643 -0.439 H8 9BZ 22 9BZ H9 H9 H 0 1 N N N 3.551 -8.528 -41.666 -1.313 2.944 0.879 H9 9BZ 23 9BZ H10 H10 H 0 1 N N N 2.790 -5.859 -40.418 -1.003 0.715 1.806 H10 9BZ 24 9BZ H11 H11 H 0 1 N N N 2.866 -3.343 -42.508 3.408 -0.732 0.655 H11 9BZ 25 9BZ H12 H12 H 0 1 N N N 3.948 -2.914 -43.877 3.814 -0.233 -1.005 H12 9BZ 26 9BZ H13 H13 H 0 1 N N N 2.326 -3.616 -44.200 4.123 0.870 0.356 H13 9BZ 27 9BZ H14 H14 H 0 1 N N N 4.691 -6.492 -44.829 2.549 2.717 -0.780 H14 9BZ 28 9BZ H15 H15 H 0 1 N N N 3.407 -5.481 -45.573 2.591 1.537 -2.112 H15 9BZ 29 9BZ H16 H16 H 0 1 N N N 5.028 -4.779 -45.250 1.029 2.108 -1.476 H16 9BZ 30 # # 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 9BZ C14 C12 SING N N 1 9BZ C15 C12 SING N N 2 9BZ C12 S13 SING N N 3 9BZ C12 C08 SING N N 4 9BZ O11 C09 DOUB N N 5 9BZ S13 C06 SING N N 6 9BZ C08 C09 SING N N 7 9BZ C08 N07 SING N N 8 9BZ C09 O10 SING N N 9 9BZ N07 C06 SING N N 10 9BZ N07 C03 SING N N 11 9BZ C06 C05 SING N N 12 9BZ C05 S04 SING N N 13 9BZ C03 S04 SING N N 14 9BZ C03 C02 SING N N 15 9BZ C02 S01 SING N N 16 9BZ O10 H1 SING N N 17 9BZ C08 H2 SING N N 18 9BZ C03 H4 SING N N 19 9BZ C02 H5 SING N N 20 9BZ C02 H6 SING N N 21 9BZ S01 H7 SING N N 22 9BZ C05 H8 SING N N 23 9BZ C05 H9 SING N N 24 9BZ C06 H10 SING N N 25 9BZ C15 H11 SING N N 26 9BZ C15 H12 SING N N 27 9BZ C15 H13 SING N N 28 9BZ C14 H14 SING N N 29 9BZ C14 H15 SING N N 30 9BZ C14 H16 SING N N 31 # # 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 9BZ InChI InChI 1.03 "InChI=1S/C9H15NO2S3/c1-9(2)7(8(11)12)10-5(3-13)14-4-6(10)15-9/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t5-,6+,7-/m1/s1" 9BZ InChIKey InChI 1.03 IKSIYRPSHTUWIX-DSYKOEDSSA-N 9BZ SMILES_CANONICAL CACTVS 3.385 "CC1(C)S[C@H]2CS[C@H](CS)N2[C@@H]1C(O)=O" 9BZ SMILES CACTVS 3.385 "CC1(C)S[CH]2CS[CH](CS)N2[CH]1C(O)=O" 9BZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC1([C@H](N2[C@@H](S1)CS[C@@H]2CS)C(=O)O)C" 9BZ SMILES "OpenEye OEToolkits" 2.0.4 "CC1(C(N2C(S1)CSC2CS)C(=O)O)C" # _pdbx_chem_comp_identifier.comp_id 9BZ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier "(3~{R},5~{R},7~{a}~{S})-2,2-dimethyl-5-(sulfanylmethyl)-3,5,7,7~{a}-tetrahydro-[1,3]thiazolo[4,3-b][1,3]thiazole-3-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 9BZ "Create component" 2015-11-20 EBI 9BZ "Initial release" 2016-06-01 RCSB 9BZ "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 9BZ _pdbx_chem_comp_synonyms.name L-VC26 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##