data_07R # _chem_comp.id 07R _chem_comp.name "1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-03 _chem_comp.pdbx_modified_date 2012-08-17 _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 326.373 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 07R _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 3TWJ _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 07R O01 O01 O 0 1 N N N 18.141 33.991 17.434 -0.837 -1.855 -0.105 O01 07R 1 07R C02 C02 C 0 1 N N N 17.081 34.694 17.192 -1.012 -0.663 0.059 C02 07R 2 07R N03 N03 N 0 1 N N N 16.784 35.225 15.820 -2.263 -0.174 0.175 N03 07R 3 07R C04 C04 C 0 1 N N N 15.766 34.549 14.928 -3.412 -1.080 0.103 C04 07R 4 07R C05 C05 C 0 1 Y N N 16.498 33.856 13.767 -4.685 -0.289 0.259 C05 07R 5 07R C06 C06 C 0 1 Y N N 17.553 34.658 13.085 -5.317 0.230 -0.854 C06 07R 6 07R C07 C07 C 0 1 Y N N 18.270 34.095 12.056 -6.489 0.958 -0.709 C07 07R 7 07R O08 O08 O 0 1 N N N 19.252 34.857 11.383 -7.112 1.469 -1.803 O08 07R 8 07R C09 C09 C 0 1 Y N N 17.995 32.769 11.672 -7.023 1.164 0.554 C09 07R 9 07R C10 C10 C 0 1 Y N N 16.963 31.972 12.330 -6.388 0.643 1.665 C10 07R 10 07R C11 C11 C 0 1 Y N N 16.218 32.530 13.389 -5.223 -0.087 1.518 C11 07R 11 07R N12 N12 N 0 1 N N N 16.130 34.992 18.260 0.046 0.169 0.131 N12 07R 12 07R C13 C13 C 0 1 Y N N 16.390 34.176 19.470 1.336 -0.335 0.018 C13 07R 13 07R N14 N14 N 0 1 Y N N 15.506 33.267 20.157 2.422 0.369 0.071 N14 07R 14 07R C15 C15 C 0 1 Y N N 16.134 32.580 21.329 3.570 -0.284 -0.057 C15 07R 15 07R C16 C16 C 0 1 Y N N 15.380 31.570 22.171 4.882 0.403 -0.013 C16 07R 16 07R C17 C17 C 0 1 Y N N 14.066 31.110 21.684 6.074 -0.314 -0.156 C17 07R 17 07R C18 C18 C 0 1 Y N N 13.252 30.142 22.406 7.273 0.366 -0.109 C18 07R 18 07R N19 N19 N 0 1 Y N N 13.709 29.619 23.581 7.305 1.673 0.068 N19 07R 19 07R C20 C20 C 0 1 Y N N 14.964 30.028 24.052 6.204 2.387 0.208 C20 07R 20 07R C21 C21 C 0 1 Y N N 15.849 30.990 23.379 4.962 1.788 0.168 C21 07R 21 07R C22 C22 C 0 1 Y N N 17.505 33.077 21.416 3.460 -1.614 -0.229 C22 07R 22 07R S23 S23 S 0 1 Y N N 17.869 34.145 20.185 1.748 -2.032 -0.214 S23 07R 23 07R H1 H1 H 0 1 N N N 17.266 36.037 15.491 -2.402 0.777 0.306 H1 07R 24 07R H2 H2 H 0 1 N N N 15.068 35.300 14.529 -3.416 -1.587 -0.862 H2 07R 25 07R H3 H3 H 0 1 N N N 15.204 33.802 15.509 -3.343 -1.819 0.901 H3 07R 26 07R H4 H4 H 0 1 N N N 17.752 35.673 13.397 -4.898 0.069 -1.837 H4 07R 27 07R H5 H5 H 0 1 N N N 19.304 35.722 11.772 -7.764 0.874 -2.198 H5 07R 28 07R H6 H6 H 0 1 N N N 18.564 32.328 10.867 -7.935 1.731 0.669 H6 07R 29 07R H7 H7 H 0 1 N N N 16.771 30.959 12.007 -6.803 0.803 2.649 H7 07R 30 07R H8 H8 H 0 1 N N N 15.455 31.957 13.895 -4.728 -0.494 2.387 H8 07R 31 07R H9 H9 H 0 1 N N N 15.394 35.664 18.184 -0.093 1.120 0.262 H9 07R 32 07R H10 H10 H 0 1 N N N 13.692 31.508 20.752 6.056 -1.384 -0.302 H10 07R 33 07R H11 H11 H 0 1 N N N 12.292 29.840 22.014 8.199 -0.180 -0.219 H11 07R 34 07R H12 H12 H 0 1 N N N 15.308 29.603 24.983 6.276 3.455 0.352 H12 07R 35 07R H13 H13 H 0 1 N N N 16.816 31.245 23.787 4.065 2.379 0.278 H13 07R 36 07R H14 H14 H 0 1 N N N 18.203 32.787 22.188 4.280 -2.307 -0.351 H14 07R 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 07R O08 C07 SING N N 1 07R C09 C07 DOUB Y N 2 07R C09 C10 SING Y N 3 07R C07 C06 SING Y N 4 07R C10 C11 DOUB Y N 5 07R C06 C05 DOUB Y N 6 07R C11 C05 SING Y N 7 07R C05 C04 SING N N 8 07R C04 N03 SING N N 9 07R N03 C02 SING N N 10 07R C02 O01 DOUB N N 11 07R C02 N12 SING N N 12 07R N12 C13 SING N N 13 07R C13 N14 DOUB Y N 14 07R C13 S23 SING Y N 15 07R N14 C15 SING Y N 16 07R S23 C22 SING Y N 17 07R C15 C22 DOUB Y N 18 07R C15 C16 SING N N 19 07R C17 C16 DOUB Y N 20 07R C17 C18 SING Y N 21 07R C16 C21 SING Y N 22 07R C18 N19 DOUB Y N 23 07R C21 C20 DOUB Y N 24 07R N19 C20 SING Y N 25 07R N03 H1 SING N N 26 07R C04 H2 SING N N 27 07R C04 H3 SING N N 28 07R C06 H4 SING N N 29 07R O08 H5 SING N N 30 07R C09 H6 SING N N 31 07R C10 H7 SING N N 32 07R C11 H8 SING N N 33 07R N12 H9 SING N N 34 07R C17 H10 SING N N 35 07R C18 H11 SING N N 36 07R C20 H12 SING N N 37 07R C21 H13 SING N N 38 07R C22 H14 SING N N 39 # 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 07R InChI InChI 1.03 "InChI=1S/C16H14N4O2S/c21-13-3-1-2-11(8-13)9-18-15(22)20-16-19-14(10-23-16)12-4-6-17-7-5-12/h1-8,10,21H,9H2,(H2,18,19,20,22)" 07R InChIKey InChI 1.03 GDVRVPIXWXOKQO-UHFFFAOYSA-N 07R SMILES_CANONICAL CACTVS 3.370 "Oc1cccc(CNC(=O)Nc2scc(n2)c3ccncc3)c1" 07R SMILES CACTVS 3.370 "Oc1cccc(CNC(=O)Nc2scc(n2)c3ccncc3)c1" 07R SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(cc(c1)O)CNC(=O)Nc2nc(cs2)c3ccncc3" 07R SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(cc(c1)O)CNC(=O)Nc2nc(cs2)c3ccncc3" # 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 07R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 07R "Create component" 2011-10-03 RCSB #