data_TCT
# 
_chem_comp.id                                    TCT 
_chem_comp.name                                  "6-(4-CHLORO-2-HYDROXY-PHENOXY)-NAPHTHALEN-2-OL" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H11 Cl O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-01-17 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        286.710 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TCT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1NNU 
_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 
TCT C16  C16  C  0 1 Y N N 9.496  103.081 27.489 -0.559 1.768  2.031  C16  TCT 1  
TCT C15  C15  C  0 1 Y N N 10.375 102.008 27.712 -1.157 1.484  0.843  C15  TCT 2  
TCT C14  C14  C  0 1 Y N N 10.783 101.148 26.657 -1.368 0.162  0.442  C14  TCT 3  
TCT C13  C13  C  0 1 Y N N 10.304 101.369 25.327 -0.979 -0.880 1.234  C13  TCT 4  
TCT C12  C12  C  0 1 Y N N 9.418  102.449 25.074 -0.358 -0.622 2.467  C12  TCT 5  
TCT C11  C11  C  0 1 Y N N 9.001  103.327 26.197 -0.145 0.719  2.871  C11  TCT 6  
TCT C10  C10  C  0 1 Y N N 8.114  104.398 25.955 0.470  0.978  4.107  C10  TCT 7  
TCT C9   C9   C  0 1 Y N N 7.629  104.633 24.653 0.863  -0.064 4.896  C9   TCT 8  
TCT O3   O3   O  0 1 N N N 6.774  105.673 24.440 1.463  0.187  6.090  O3   TCT 9  
TCT C8   C8   C  0 1 Y N N 8.022  103.802 23.570 0.652  -1.387 4.496  C8   TCT 10 
TCT C7   C7   C  0 1 Y N N 8.911  102.713 23.775 0.054  -1.671 3.308  C7   TCT 11 
TCT O2   O2   O  0 1 N N N 11.646 100.101 27.017 -1.969 -0.089 -0.750 O2   TCT 12 
TCT C3   C3   C  0 1 Y N N 12.179 99.090  26.189 -0.992 -0.063 -1.695 C3   TCT 13 
TCT C4   C4   C  0 1 Y N N 11.391 97.924  25.914 0.334  0.073  -1.319 C4   TCT 14 
TCT C5   C5   C  0 1 Y N N 11.908 96.867  25.119 1.326  0.100  -2.281 C5   TCT 15 
TCT C6   C6   C  0 1 Y N N 13.215 96.954  24.592 0.998  -0.009 -3.620 C6   TCT 16 
TCT CL1  CL1  CL 0 0 N N N 13.849 95.626  23.637 2.249  0.025  -4.824 CL1  TCT 17 
TCT C1   C1   C  0 1 Y N N 14.010 98.115  24.849 -0.323 -0.146 -4.002 C1   TCT 18 
TCT C2   C2   C  0 1 Y N N 13.495 99.185  25.645 -1.322 -0.178 -3.042 C2   TCT 19 
TCT O1   O1   O  0 1 N N N 14.273 100.287 25.895 -2.622 -0.313 -3.416 O1   TCT 20 
TCT H16C CH16 H  0 0 N N N 9.195  103.730 28.328 -0.402 2.794  2.328  H16C TCT 21 
TCT H15C CH15 H  0 0 N N N 10.752 101.838 28.735 -1.473 2.292  0.200  H15C TCT 22 
TCT H13C CH13 H  0 0 N N N 10.617 100.709 24.500 -1.148 -1.898 0.914  H13C TCT 23 
TCT H10C CH10 H  0 0 N N N 7.799  105.053 26.785 0.634  1.995  4.430  H10C TCT 24 
TCT HO3  HO3  H  0 1 N N N 6.447  105.831 23.562 2.414  0.232  5.920  HO3  TCT 25 
TCT HC8  HC8  H  0 1 N N N 7.632  104.005 22.558 0.968  -2.195 5.139  HC8  TCT 26 
TCT HC7  HC7  H  0 1 N N N 9.207  102.073 22.927 -0.102 -2.697 3.011  HC7  TCT 27 
TCT HC4  HC4  H  0 1 N N N 10.369 97.839  26.321 0.593  0.158  -0.274 HC4  TCT 28 
TCT HC5  HC5  H  0 1 N N N 11.293 95.976  24.910 2.360  0.206  -1.986 HC5  TCT 29 
TCT HC1  HC1  H  0 1 N N N 15.028 98.186  24.430 -0.577 -0.231 -5.049 HC1  TCT 30 
TCT HO1  HO1  H  0 1 N N N 15.149 100.350 25.533 -2.809 -1.262 -3.440 HO1  TCT 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 
TCT C16 C15  DOUB Y N 1  
TCT C16 C11  SING Y N 2  
TCT C16 H16C SING N N 3  
TCT C15 C14  SING Y N 4  
TCT C15 H15C SING N N 5  
TCT C14 C13  DOUB Y N 6  
TCT C14 O2   SING N N 7  
TCT C13 C12  SING Y N 8  
TCT C13 H13C SING N N 9  
TCT C12 C11  DOUB Y N 10 
TCT C12 C7   SING Y N 11 
TCT C11 C10  SING Y N 12 
TCT C10 C9   DOUB Y N 13 
TCT C10 H10C SING N N 14 
TCT C9  O3   SING N N 15 
TCT C9  C8   SING Y N 16 
TCT O3  HO3  SING N N 17 
TCT C8  C7   DOUB Y N 18 
TCT C8  HC8  SING N N 19 
TCT C7  HC7  SING N N 20 
TCT O2  C3   SING N N 21 
TCT C3  C4   DOUB Y N 22 
TCT C3  C2   SING Y N 23 
TCT C4  C5   SING Y N 24 
TCT C4  HC4  SING N N 25 
TCT C5  C6   DOUB Y N 26 
TCT C5  HC5  SING N N 27 
TCT C6  CL1  SING N N 28 
TCT C6  C1   SING Y N 29 
TCT C1  C2   DOUB Y N 30 
TCT C1  HC1  SING N N 31 
TCT C2  O1   SING N N 32 
TCT O1  HO1  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 
TCT SMILES           ACDLabs              10.04 "Clc3cc(O)c(Oc2cc1ccc(O)cc1cc2)cc3"                                                            
TCT SMILES_CANONICAL CACTVS               3.341 "Oc1ccc2cc(Oc3ccc(Cl)cc3O)ccc2c1"                                                              
TCT SMILES           CACTVS               3.341 "Oc1ccc2cc(Oc3ccc(Cl)cc3O)ccc2c1"                                                              
TCT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc2c1cc(cc2)Oc3ccc(cc3O)Cl)O"                                                            
TCT SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(cc2c1cc(cc2)Oc3ccc(cc3O)Cl)O"                                                            
TCT InChI            InChI                1.03  "InChI=1S/C16H11ClO3/c17-12-3-6-16(15(19)9-12)20-14-5-2-10-7-13(18)4-1-11(10)8-14/h1-9,18-19H" 
TCT InChIKey         InChI                1.03  JPSDMABQCFCGLC-UHFFFAOYSA-N                                                                    
# 
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 
TCT "SYSTEMATIC NAME" ACDLabs              10.04 "6-(4-chloro-2-hydroxyphenoxy)naphthalen-2-ol"  
TCT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-(4-chloro-2-hydroxy-phenoxy)naphthalen-2-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TCT "Create component"  2003-01-17 RCSB 
TCT "Modify descriptor" 2011-06-04 RCSB 
# 
