data_RA7 # _chem_comp.id RA7 _chem_comp.name "[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H12 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-10 _chem_comp.pdbx_modified_date 2020-05-29 _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 200.258 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RA7 _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 5RC2 _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 RA7 C4 C1 C 0 1 N N N 19.395 16.302 37.139 3.364 1.283 -0.074 C4 RA7 1 RA7 C5 C2 C 0 1 N N N 17.319 15.449 36.491 3.537 -1.026 0.538 C5 RA7 2 RA7 C6 C3 C 0 1 N N N 16.569 16.396 37.406 2.070 -1.248 0.162 C6 RA7 3 RA7 N1 N1 N 0 1 N N N 17.421 16.839 38.519 1.323 0.003 0.360 N1 RA7 4 RA7 C7 C4 C 0 1 N N N 14.214 18.497 42.260 -3.918 0.207 -0.491 C7 RA7 5 RA7 O1 O1 O 0 1 N N N 13.286 17.401 42.206 -4.600 -0.033 0.742 O1 RA7 6 RA7 C1 C5 C 0 1 Y N N 15.360 18.215 41.344 -2.451 -0.094 -0.321 C1 RA7 7 RA7 S S1 S 0 1 Y N N 15.175 17.282 39.925 -1.214 1.049 0.194 S RA7 8 RA7 C2 C6 C 0 1 Y N N 16.845 17.477 39.565 -0.023 -0.172 0.080 C2 RA7 9 RA7 N N2 N 0 1 Y N N 17.487 18.261 40.411 -0.563 -1.287 -0.305 N RA7 10 RA7 C C7 C 0 1 Y N N 16.641 18.622 41.437 -1.865 -1.274 -0.528 C RA7 11 RA7 O O2 O 0 1 N N N 18.514 16.034 36.031 4.066 0.049 -0.243 O RA7 12 RA7 C3 C8 C 0 1 N N N 18.778 17.247 38.150 1.894 1.084 -0.456 C3 RA7 13 RA7 H1 H1 H 0 1 N N N 19.631 15.352 37.641 3.429 1.600 0.967 H1 RA7 14 RA7 H2 H2 H 0 1 N N N 20.321 16.753 36.753 3.806 2.046 -0.715 H2 RA7 15 RA7 H3 H3 H 0 1 N N N 16.683 15.203 35.628 3.608 -0.776 1.596 H3 RA7 16 RA7 H4 H4 H 0 1 N N N 17.558 14.529 37.044 4.105 -1.935 0.339 H4 RA7 17 RA7 H5 H5 H 0 1 N N N 16.247 17.275 36.828 2.003 -1.550 -0.883 H5 RA7 18 RA7 H6 H6 H 0 1 N N N 15.686 15.880 37.812 1.646 -2.029 0.794 H6 RA7 19 RA7 H7 H7 H 0 1 N N N 14.585 18.614 43.289 -4.333 -0.437 -1.266 H7 RA7 20 RA7 H8 H8 H 0 1 N N N 13.710 19.422 41.944 -4.044 1.251 -0.779 H8 RA7 21 RA7 H9 H9 H 0 1 N N N 12.555 17.576 42.787 -5.550 0.141 0.706 H9 RA7 22 RA7 H10 H10 H 0 1 N N N 16.989 19.205 42.277 -2.411 -2.149 -0.847 H10 RA7 23 RA7 H11 H11 H 0 1 N N N 19.404 17.259 39.054 1.343 2.007 -0.275 H11 RA7 24 RA7 H12 H12 H 0 1 N N N 18.740 18.257 37.716 1.825 0.820 -1.511 H12 RA7 25 # # 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 RA7 O C5 SING N N 1 RA7 O C4 SING N N 2 RA7 C5 C6 SING N N 3 RA7 C4 C3 SING N N 4 RA7 C6 N1 SING N N 5 RA7 C3 N1 SING N N 6 RA7 N1 C2 SING N N 7 RA7 C2 S SING Y N 8 RA7 C2 N DOUB Y N 9 RA7 S C1 SING Y N 10 RA7 N C SING Y N 11 RA7 C1 C DOUB Y N 12 RA7 C1 C7 SING N N 13 RA7 O1 C7 SING N N 14 RA7 C4 H1 SING N N 15 RA7 C4 H2 SING N N 16 RA7 C5 H3 SING N N 17 RA7 C5 H4 SING N N 18 RA7 C6 H5 SING N N 19 RA7 C6 H6 SING N N 20 RA7 C7 H7 SING N N 21 RA7 C7 H8 SING N N 22 RA7 O1 H9 SING N N 23 RA7 C H10 SING N N 24 RA7 C3 H11 SING N N 25 RA7 C3 H12 SING N N 26 # # 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 RA7 SMILES ACDLabs 12.01 "C1CN(CCO1)c2sc(CO)cn2" RA7 InChI InChI 1.03 "InChI=1S/C8H12N2O2S/c11-6-7-5-9-8(13-7)10-1-3-12-4-2-10/h5,11H,1-4,6H2" RA7 InChIKey InChI 1.03 VRNQHSDSVNEOKR-UHFFFAOYSA-N RA7 SMILES_CANONICAL CACTVS 3.385 "OCc1sc(nc1)N2CCOCC2" RA7 SMILES CACTVS 3.385 "OCc1sc(nc1)N2CCOCC2" RA7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(sc(n1)N2CCOCC2)CO" RA7 SMILES "OpenEye OEToolkits" 2.0.6 "c1c(sc(n1)N2CCOCC2)CO" # # 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 RA7 "SYSTEMATIC NAME" ACDLabs 12.01 "[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methanol" RA7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2-morpholin-4-yl-1,3-thiazol-5-yl)methanol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RA7 "Create component" 2020-02-10 RCSB RA7 "Modify model coordinates code" 2020-03-19 RCSB RA7 "Initial release" 2020-06-03 RCSB ##