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 
# 
