data_UUL # _chem_comp.id UUL _chem_comp.name "4-{[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino}phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H11 Cl N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-17 _chem_comp.pdbx_modified_date 2013-04-26 _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 302.779 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UUL _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 3VZC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 UUL C16 C16 C 0 1 Y N N 1.415 -31.546 -6.875 -3.734 0.335 0.729 C16 UUL 1 UUL C19 C19 C 0 1 Y N N 1.411 -30.318 -6.207 -5.044 0.770 0.766 C19 UUL 2 UUL C12 C12 C 0 1 Y N N 2.525 -29.484 -6.299 -6.040 0.026 0.151 C12 UUL 3 UUL O20 O20 O 0 1 N N N 2.571 -28.287 -5.666 -7.330 0.456 0.188 O20 UUL 4 UUL C18 C18 C 0 1 Y N N 3.636 -29.873 -7.030 -5.721 -1.155 -0.503 C18 UUL 5 UUL C17 C17 C 0 1 Y N N 3.632 -31.101 -7.682 -4.411 -1.591 -0.542 C17 UUL 6 UUL C10 C10 C 0 1 Y N N 2.536 -31.953 -7.616 -3.413 -0.844 0.069 C10 UUL 7 UUL N6 N6 N 0 1 N N N 2.635 -33.124 -8.287 -2.085 -1.286 0.030 N6 UUL 8 UUL C2 C2 C 0 1 Y N N 2.060 -34.294 -7.961 -1.052 -0.368 -0.071 C2 UUL 9 UUL N1 N1 N 0 1 Y N N 1.273 -34.522 -6.911 0.212 -0.650 0.001 N1 UUL 10 UUL S4 S4 S 0 1 Y N N 2.195 -35.764 -8.830 -1.251 1.363 -0.326 S4 UUL 11 UUL C5 C5 C 0 1 Y N N 1.189 -36.633 -7.782 0.498 1.571 -0.304 C5 UUL 12 UUL C3 C3 C 0 1 Y N N 0.799 -35.793 -6.790 1.064 0.366 -0.119 C3 UUL 13 UUL C7 C7 C 0 1 Y N N -0.038 -36.161 -5.731 2.534 0.181 -0.055 C7 UUL 14 UUL C8 C8 C 0 1 Y N N -0.284 -35.230 -4.716 3.384 1.280 -0.180 C8 UUL 15 UUL C14 C14 C 0 1 Y N N -1.124 -35.531 -3.651 4.751 1.102 -0.120 C14 UUL 16 UUL C11 C11 C 0 1 Y N N -1.713 -36.786 -3.587 5.279 -0.164 0.064 C11 UUL 17 UUL CL CL CL 0 0 N N N -2.750 -37.159 -2.246 7.000 -0.380 0.139 CL UUL 18 UUL C13 C13 C 0 1 Y N N -1.475 -37.726 -4.595 4.440 -1.258 0.188 C13 UUL 19 UUL C9 C9 C 0 1 Y N N -0.639 -37.416 -5.668 3.072 -1.091 0.136 C9 UUL 20 UUL H1 H1 H 0 1 N N N 0.548 -32.188 -6.821 -2.958 0.914 1.208 H1 UUL 21 UUL H2 H2 H 0 1 N N N 0.552 -30.018 -5.625 -5.293 1.689 1.275 H2 UUL 22 UUL H3 H3 H 0 1 N N N 1.754 -28.141 -5.205 -7.575 1.029 -0.551 H3 UUL 23 UUL H4 H4 H 0 1 N N N 4.499 -29.227 -7.093 -6.497 -1.733 -0.982 H4 UUL 24 UUL H5 H5 H 0 1 N N N 4.499 -31.399 -8.252 -4.163 -2.509 -1.055 H5 UUL 25 UUL H6 H6 H 0 1 N N N 3.196 -33.118 -9.114 -1.888 -2.235 0.074 H6 UUL 26 UUL H7 H7 H 0 1 N N N 0.908 -37.671 -7.885 1.026 2.506 -0.423 H7 UUL 27 UUL H8 H8 H 0 1 N N N 0.188 -34.260 -4.761 2.972 2.268 -0.324 H8 UUL 28 UUL H9 H9 H 0 1 N N N -1.316 -34.797 -2.882 5.409 1.952 -0.217 H9 UUL 29 UUL H10 H10 H 0 1 N N N -1.942 -38.699 -4.542 4.858 -2.244 0.332 H10 UUL 30 UUL H11 H11 H 0 1 N N N -0.459 -38.144 -6.445 2.418 -1.944 0.237 H11 UUL 31 # 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 UUL S4 C2 SING Y N 1 UUL S4 C5 SING Y N 2 UUL N6 C2 SING N N 3 UUL N6 C10 SING N N 4 UUL C2 N1 DOUB Y N 5 UUL C5 C3 DOUB Y N 6 UUL C17 C10 DOUB Y N 7 UUL C17 C18 SING Y N 8 UUL C10 C16 SING Y N 9 UUL C18 C12 DOUB Y N 10 UUL N1 C3 SING Y N 11 UUL C16 C19 DOUB Y N 12 UUL C3 C7 SING N N 13 UUL C12 C19 SING Y N 14 UUL C12 O20 SING N N 15 UUL C7 C9 DOUB Y N 16 UUL C7 C8 SING Y N 17 UUL C9 C13 SING Y N 18 UUL C8 C14 DOUB Y N 19 UUL C13 C11 DOUB Y N 20 UUL C14 C11 SING Y N 21 UUL C11 CL SING N N 22 UUL C16 H1 SING N N 23 UUL C19 H2 SING N N 24 UUL O20 H3 SING N N 25 UUL C18 H4 SING N N 26 UUL C17 H5 SING N N 27 UUL N6 H6 SING N N 28 UUL C5 H7 SING N N 29 UUL C8 H8 SING N N 30 UUL C14 H9 SING N N 31 UUL C13 H10 SING N N 32 UUL C9 H11 SING N N 33 # 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 UUL SMILES ACDLabs 12.01 "Clc3ccc(c1nc(sc1)Nc2ccc(O)cc2)cc3" UUL InChI InChI 1.03 "InChI=1S/C15H11ClN2OS/c16-11-3-1-10(2-4-11)14-9-20-15(18-14)17-12-5-7-13(19)8-6-12/h1-9,19H,(H,17,18)" UUL InChIKey InChI 1.03 ZFGXZJKLOFCECI-UHFFFAOYSA-N UUL SMILES_CANONICAL CACTVS 3.370 "Oc1ccc(Nc2scc(n2)c3ccc(Cl)cc3)cc1" UUL SMILES CACTVS 3.370 "Oc1ccc(Nc2scc(n2)c3ccc(Cl)cc3)cc1" UUL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2csc(n2)Nc3ccc(cc3)O)Cl" UUL SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2csc(n2)Nc3ccc(cc3)O)Cl" # 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 UUL "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino}phenol" UUL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UUL "Create component" 2012-10-17 PDBJ UUL "Initial release" 2013-05-01 RCSB #