data_0QW # _chem_comp.id 0QW _chem_comp.name "(2-hydroxyphenyl)(pyrrolidin-1-yl)methanethione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 N O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-18 _chem_comp.pdbx_modified_date 2012-05-18 _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 207.292 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0QW _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 4EPT _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 0QW C8 C8 C 0 1 N N N 23.331 40.199 12.789 2.827 -0.359 0.127 C8 0QW 1 0QW C9 C9 C 0 1 N N N 23.482 38.936 13.700 3.697 0.912 0.212 C9 0QW 2 0QW C10 C10 C 0 1 N N N 24.931 38.990 14.207 2.814 1.985 -0.480 C10 0QW 3 0QW C11 C11 C 0 1 N N N 25.361 40.462 14.126 1.395 1.550 -0.038 C11 0QW 4 0QW N1 N1 N 0 1 N N N 24.353 41.169 13.280 1.433 0.076 -0.040 N1 0QW 5 0QW C7 C7 C 0 1 N N N 24.299 42.504 13.059 0.366 -0.737 -0.175 C7 0QW 6 0QW S1 S1 S 0 1 N N N 23.010 43.210 12.074 0.590 -2.430 -0.288 S1 0QW 7 0QW C6 C6 C 0 1 Y N N 25.230 43.384 13.690 -0.992 -0.168 -0.224 C6 0QW 8 0QW C5 C5 C 0 1 Y N N 26.196 44.053 12.943 -1.601 0.092 -1.455 C5 0QW 9 0QW C4 C4 C 0 1 Y N N 27.080 44.972 13.516 -2.872 0.623 -1.494 C4 0QW 10 0QW C3 C3 C 0 1 Y N N 26.995 45.218 14.890 -3.550 0.901 -0.318 C3 0QW 11 0QW C2 C2 C 0 1 Y N N 26.013 44.564 15.687 -2.960 0.649 0.905 C2 0QW 12 0QW C1 C1 C 0 1 Y N N 25.126 43.636 15.064 -1.684 0.109 0.963 C1 0QW 13 0QW O1 O1 O 0 1 N N N 24.167 42.942 15.823 -1.105 -0.144 2.164 O1 0QW 14 0QW H1 H1 H 0 1 N N N 22.321 40.624 12.885 3.132 -0.961 -0.729 H1 0QW 15 0QW H2 H2 H 0 1 N N N 23.521 39.939 11.737 2.927 -0.938 1.045 H2 0QW 16 0QW H3 H3 H 0 1 N N N 22.775 38.978 14.542 3.888 1.181 1.251 H3 0QW 17 0QW H4 H4 H 0 1 N N N 23.308 38.017 13.121 4.633 0.776 -0.330 H4 0QW 18 0QW H5 H5 H 0 1 N N N 24.984 38.634 15.246 3.050 2.983 -0.111 H5 0QW 19 0QW H6 H6 H 0 1 N N N 25.580 38.368 13.573 2.919 1.936 -1.564 H6 0QW 20 0QW H7 H7 H 0 1 N N N 26.358 40.539 13.668 1.179 1.923 0.963 H7 0QW 21 0QW H8 H8 H 0 1 N N N 25.385 40.904 15.133 0.649 1.913 -0.746 H8 0QW 22 0QW H9 H9 H 0 1 N N N 26.265 43.855 11.884 -1.076 -0.122 -2.374 H9 0QW 23 0QW H10 H10 H 0 1 N N N 27.814 45.482 12.910 -3.341 0.825 -2.445 H10 0QW 24 0QW H11 H11 H 0 1 N N N 27.682 45.912 15.352 -4.545 1.317 -0.358 H11 0QW 25 0QW H12 H12 H 0 1 N N N 25.941 44.767 16.745 -3.495 0.869 1.817 H12 0QW 26 0QW H13 H13 H 0 1 N N N 24.219 43.220 16.730 -0.597 0.597 2.520 H13 0QW 27 # 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 0QW S1 C7 DOUB N N 1 0QW C8 N1 SING N N 2 0QW C8 C9 SING N N 3 0QW C5 C4 DOUB Y N 4 0QW C5 C6 SING Y N 5 0QW C7 N1 SING N N 6 0QW C7 C6 SING N N 7 0QW N1 C11 SING N N 8 0QW C4 C3 SING Y N 9 0QW C6 C1 DOUB Y N 10 0QW C9 C10 SING N N 11 0QW C11 C10 SING N N 12 0QW C3 C2 DOUB Y N 13 0QW C1 C2 SING Y N 14 0QW C1 O1 SING N N 15 0QW C8 H1 SING N N 16 0QW C8 H2 SING N N 17 0QW C9 H3 SING N N 18 0QW C9 H4 SING N N 19 0QW C10 H5 SING N N 20 0QW C10 H6 SING N N 21 0QW C11 H7 SING N N 22 0QW C11 H8 SING N N 23 0QW C5 H9 SING N N 24 0QW C4 H10 SING N N 25 0QW C3 H11 SING N N 26 0QW C2 H12 SING N N 27 0QW O1 H13 SING N N 28 # 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 0QW SMILES ACDLabs 12.01 "S=C(c1c(O)cccc1)N2CCCC2" 0QW InChI InChI 1.03 "InChI=1S/C11H13NOS/c13-10-6-2-1-5-9(10)11(14)12-7-3-4-8-12/h1-2,5-6,13H,3-4,7-8H2" 0QW InChIKey InChI 1.03 QIKLOVZAPGSYNO-UHFFFAOYSA-N 0QW SMILES_CANONICAL CACTVS 3.370 "Oc1ccccc1C(=S)N2CCCC2" 0QW SMILES CACTVS 3.370 "Oc1ccccc1C(=S)N2CCCC2" 0QW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(=S)N2CCCC2)O" 0QW SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(=S)N2CCCC2)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 0QW "SYSTEMATIC NAME" ACDLabs 12.01 "(2-hydroxyphenyl)(pyrrolidin-1-yl)methanethione" 0QW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2-hydroxyphenyl)-pyrrolidin-1-yl-methanethione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0QW "Create component" 2012-04-18 RCSB #