data_6XR # _chem_comp.id 6XR _chem_comp.name "(4~{R})-2-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 N2 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-19 _chem_comp.pdbx_modified_date 2016-09-16 _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 306.360 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6XR _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 5KVS _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 6XR C3 C1 C 0 1 N N N 9.520 16.911 12.407 -3.948 1.630 0.472 C3 6XR 1 6XR C5 C2 C 0 1 N N N 11.456 15.570 13.135 -1.758 0.121 0.384 C5 6XR 2 6XR C1 C3 C 0 1 N N N 9.088 16.923 14.915 -4.993 -0.391 -0.515 C1 6XR 3 6XR C2 C4 C 0 1 N N R 10.047 17.290 13.802 -4.113 0.108 0.602 C2 6XR 4 6XR C12 C5 C 0 1 Y N N 14.095 11.645 11.696 3.138 0.310 -0.082 C12 6XR 5 6XR C13 C6 C 0 1 Y N N 15.044 10.738 12.144 3.244 1.697 -0.196 C13 6XR 6 6XR S4 S1 S 0 1 N N N 10.219 15.344 12.036 -2.148 1.842 0.290 S4 6XR 7 6XR N6 N1 N 0 1 N N N 11.316 16.564 13.900 -2.835 -0.566 0.535 N6 6XR 8 6XR C7 C7 C 0 1 Y N N 12.601 14.639 13.222 -0.397 -0.446 0.302 C7 6XR 9 6XR C8 C8 C 0 1 Y N N 13.661 14.660 14.141 -0.160 -1.772 0.381 C8 6XR 10 6XR S9 S2 S 0 1 Y N N 14.719 13.328 13.845 1.522 -2.050 0.247 S9 6XR 11 6XR C10 C9 C 0 1 Y N N 13.738 12.821 12.502 1.813 -0.322 0.089 C10 6XR 12 6XR N11 N2 N 0 1 Y N N 12.683 13.620 12.327 0.678 0.311 0.140 N11 6XR 13 6XR C14 C10 C 0 1 Y N N 15.354 9.656 11.352 4.483 2.281 -0.355 C14 6XR 14 6XR C15 C11 C 0 1 Y N N 14.710 9.463 10.125 5.623 1.497 -0.402 C15 6XR 15 6XR C16 C12 C 0 1 Y N N 13.753 10.363 9.681 5.531 0.123 -0.290 C16 6XR 16 6XR C17 C13 C 0 1 Y N N 13.448 11.461 10.472 4.293 -0.479 -0.135 C17 6XR 17 6XR O18 O1 O 0 1 N N N 12.497 12.350 10.052 4.201 -1.830 -0.024 O18 6XR 18 6XR O19 O2 O 0 1 N N N 7.878 16.804 14.624 -4.498 -0.901 -1.492 O19 6XR 19 6XR O20 O3 O 0 1 N N N 9.499 16.763 16.101 -6.327 -0.268 -0.424 O20 6XR 20 6XR H3 H1 H 0 1 N N N 9.837 17.657 11.663 -4.470 1.999 -0.411 H3 6XR 21 6XR H31 H2 H 0 1 N N N 8.422 16.847 12.418 -4.309 2.134 1.369 H31 6XR 22 6XR H2 H3 H 0 1 N N N 10.234 18.374 13.829 -4.587 -0.120 1.557 H2 6XR 23 6XR H13 H4 H 0 1 N N N 15.531 10.878 13.098 2.357 2.312 -0.160 H13 6XR 24 6XR H81 H5 H 0 1 N N N 13.795 15.399 14.917 -0.913 -2.536 0.509 H81 6XR 25 6XR H14 H6 H 0 1 N N N 16.101 8.949 11.681 4.564 3.355 -0.444 H14 6XR 26 6XR H15 H7 H 0 1 N N N 14.960 8.605 9.518 6.590 1.962 -0.528 H15 6XR 27 6XR H16 H8 H 0 1 N N N 13.254 10.212 8.735 6.424 -0.482 -0.328 H16 6XR 28 6XR HO18 H9 H 0 0 N N N 12.402 13.041 10.697 4.252 -2.155 0.885 HO18 6XR 29 6XR H1 H10 H 0 1 N N N 8.764 16.554 16.666 -6.850 -0.603 -1.166 H1 6XR 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 6XR C16 C15 DOUB Y N 1 6XR C16 C17 SING Y N 2 6XR O18 C17 SING N N 3 6XR C15 C14 SING Y N 4 6XR C17 C12 DOUB Y N 5 6XR C14 C13 DOUB Y N 6 6XR C12 C13 SING Y N 7 6XR C12 C10 SING N N 8 6XR S4 C3 SING N N 9 6XR S4 C5 SING N N 10 6XR N11 C10 DOUB Y N 11 6XR N11 C7 SING Y N 12 6XR C3 C2 SING N N 13 6XR C10 S9 SING Y N 14 6XR C5 C7 SING N N 15 6XR C5 N6 DOUB N N 16 6XR C7 C8 DOUB Y N 17 6XR C2 N6 SING N N 18 6XR C2 C1 SING N N 19 6XR S9 C8 SING Y N 20 6XR O19 C1 DOUB N N 21 6XR C1 O20 SING N N 22 6XR C3 H3 SING N N 23 6XR C3 H31 SING N N 24 6XR C2 H2 SING N N 25 6XR C13 H13 SING N N 26 6XR C8 H81 SING N N 27 6XR C14 H14 SING N N 28 6XR C15 H15 SING N N 29 6XR C16 H16 SING N N 30 6XR O18 HO18 SING N N 31 6XR O20 H1 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 6XR InChI InChI 1.03 "InChI=1S/C13H10N2O3S2/c16-10-4-2-1-3-7(10)11-14-8(5-19-11)12-15-9(6-20-12)13(17)18/h1-5,9,16H,6H2,(H,17,18)/t9-/m0/s1" 6XR InChIKey InChI 1.03 XVWLTTDUJXRGEJ-VIFPVBQESA-N 6XR SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@@H]1CSC(=N1)c2csc(n2)c3ccccc3O" 6XR SMILES CACTVS 3.385 "OC(=O)[CH]1CSC(=N1)c2csc(n2)c3ccccc3O" 6XR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc(c(c1)c2nc(cs2)C3=N[C@@H](CS3)C(=O)O)O" 6XR SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc(c(c1)c2nc(cs2)C3=NC(CS3)C(=O)O)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 6XR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(4~{R})-2-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-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 6XR "Create component" 2016-07-19 RCSB 6XR "Initial release" 2016-09-21 RCSB #