data_8PC
# 
_chem_comp.id                                    8PC 
_chem_comp.name                                  2-(2,4-DICHLOROPHENOXY)-5-(PYRIDIN-2-YLMETHYL)PHENOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H13 Cl2 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-04-25 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        346.207 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8PC 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
8PC CL1  CL1  CL 0 0 N N N 54.923 88.676  31.972 -4.452 -3.296 -0.198 CL1  8PC 1  
8PC C17  C17  C  0 1 Y N N 53.799 89.683  32.948 -3.560 -1.815 -0.044 C17  8PC 2  
8PC C16  C16  C  0 1 Y N N 53.067 89.095  33.974 -4.231 -0.605 0.001  C16  8PC 3  
8PC C15  C15  C  0 1 Y N N 52.196 89.858  34.745 -3.523 0.575  0.123  C15  8PC 4  
8PC CL2  CL2  CL 0 0 N N N 51.243 89.113  36.084 -4.365 2.092  0.180  CL2  8PC 5  
8PC C14  C14  C  0 1 Y N N 52.051 91.206  34.466 -2.136 0.546  0.201  C14  8PC 6  
8PC C19  C19  C  0 1 Y N N 52.797 91.810  33.456 -1.466 -0.667 0.156  C19  8PC 7  
8PC C22  C22  C  0 1 Y N N 53.662 91.043  32.684 -2.179 -1.845 0.039  C22  8PC 8  
8PC O13  O13  O  0 1 N N N 51.213 91.952  35.248 -1.437 1.706  0.321  O13  8PC 9  
8PC C2   C2   C  0 1 Y N N 50.623 93.097  34.788 -0.080 1.639  0.283  C2   8PC 10 
8PC C3   C3   C  0 1 Y N N 50.907 94.261  35.484 0.645  1.556  1.461  C3   8PC 11 
8PC C4   C4   C  0 1 Y N N 50.355 95.465  35.094 2.025  1.489  1.421  C4   8PC 12 
8PC C5   C5   C  0 1 Y N N 49.495 95.508  34.008 2.686  1.504  0.207  C5   8PC 13 
8PC C6   C6   C  0 1 Y N N 49.205 94.343  33.309 1.969  1.587  -0.973 C6   8PC 14 
8PC C1   C1   C  0 1 Y N N 49.767 93.129  33.694 0.586  1.649  -0.940 C1   8PC 15 
8PC O22  O22  O  0 1 N N N 49.470 91.997  32.993 -0.121 1.724  -2.099 O22  8PC 16 
8PC C7   C7   C  0 1 N N N 48.885 96.814  33.566 4.190  1.432  0.169  C7   8PC 17 
8PC C23  C23  C  0 1 Y N N 49.969 97.845  33.349 4.622  -0.010 0.100  C23  8PC 18 
8PC N24  N24  N  0 1 Y N N 50.015 98.503  32.170 4.201  -0.862 1.015  N24  8PC 19 
8PC C25  C25  C  0 1 Y N N 50.946 99.431  31.925 4.552  -2.132 0.994  C25  8PC 20 
8PC C26  C26  C  0 1 Y N N 51.897 99.744  32.890 5.382  -2.620 0.003  C26  8PC 21 
8PC C27  C27  C  0 1 Y N N 51.882 99.084  34.112 5.845  -1.755 -0.977 C27  8PC 22 
8PC C28  C28  C  0 1 Y N N 50.902 98.132  34.342 5.450  -0.427 -0.925 C28  8PC 23 
8PC H16  H16  H  0 1 N N N 53.175 88.039  34.173 -5.309 -0.584 -0.061 H16  8PC 24 
8PC H19  H19  H  0 1 N N N 52.704 92.870  33.274 -0.388 -0.692 0.216  H19  8PC 25 
8PC H22  H22  H  0 1 N N N 54.225 91.500  31.883 -1.658 -2.790 0.008  H22  8PC 26 
8PC H3   H3   H  0 1 N N N 51.566 94.226  36.339 0.131  1.544  2.411  H3   8PC 27 
8PC H4   H4   H  0 1 N N N 50.593 96.370  35.633 2.589  1.424  2.340  H4   8PC 28 
8PC H6   H6   H  0 1 N N N 48.538 94.379  32.460 2.488  1.599  -1.920 H6   8PC 29 
8PC HO22 HO22 H  0 0 N N N 49.401 92.205  32.069 -0.281 2.628  -2.404 HO22 8PC 30 
8PC H71  1H7  H  0 1 N N N 48.337 96.659  32.625 4.558  1.963  -0.709 H71  8PC 31 
8PC H72  2H7  H  0 1 N N N 48.196 97.173  34.345 4.599  1.891  1.069  H72  8PC 32 
8PC H25  H25  H  0 1 N N N 50.959 99.940  30.973 4.187  -2.799 1.761  H25  8PC 33 
8PC H26  H26  H  0 1 N N N 52.644 100.497 32.690 5.667  -3.662 -0.009 H26  8PC 34 
8PC H27  H27  H  0 1 N N N 52.620 99.308  34.868 6.496  -2.109 -1.763 H27  8PC 35 
8PC H28  H28  H  0 1 N N N 50.862 97.614  35.289 5.789  0.274  -1.674 H28  8PC 36 
# 
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 
8PC CL1 C17  SING N N 1  
8PC C17 C22  DOUB Y N 2  
8PC C17 C16  SING Y N 3  
8PC C16 C15  DOUB Y N 4  
8PC C16 H16  SING N N 5  
8PC C15 C14  SING Y N 6  
8PC C15 CL2  SING N N 7  
8PC C14 C19  DOUB Y N 8  
8PC C14 O13  SING N N 9  
8PC C19 C22  SING Y N 10 
8PC C19 H19  SING N N 11 
8PC C22 H22  SING N N 12 
8PC O13 C2   SING N N 13 
8PC C2  C1   SING Y N 14 
8PC C2  C3   DOUB Y N 15 
8PC C3  C4   SING Y N 16 
8PC C3  H3   SING N N 17 
8PC C4  C5   DOUB Y N 18 
8PC C4  H4   SING N N 19 
8PC C5  C6   SING Y N 20 
8PC C5  C7   SING N N 21 
8PC C6  C1   DOUB Y N 22 
8PC C6  H6   SING N N 23 
8PC C1  O22  SING N N 24 
8PC O22 HO22 SING N N 25 
8PC C7  C23  SING N N 26 
8PC C7  H71  SING N N 27 
8PC C7  H72  SING N N 28 
8PC C23 N24  SING Y N 29 
8PC C23 C28  DOUB Y N 30 
8PC N24 C25  DOUB Y N 31 
8PC C25 C26  SING Y N 32 
8PC C25 H25  SING N N 33 
8PC C26 C27  DOUB Y N 34 
8PC C26 H26  SING N N 35 
8PC C27 C28  SING Y N 36 
8PC C27 H27  SING N N 37 
8PC C28 H28  SING N N 38 
# 
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 
8PC SMILES           ACDLabs              10.04 Clc3ccc(Oc1ccc(cc1O)Cc2ncccc2)c(Cl)c3                                                                         
8PC InChI            InChI                1.02b InChI=1/C18H13Cl2NO2/c19-13-5-7-17(15(20)11-13)23-18-6-4-12(10-16(18)22)9-14-3-1-2-8-21-14/h1-8,10-11,22H,9H2 
8PC InChIKey         InChI                1.02b AOVDSWPGWPRTSR-UHFFFAOYAI                                                                                     
8PC SMILES_CANONICAL CACTVS               3.341 Oc1cc(Cc2ccccn2)ccc1Oc3ccc(Cl)cc3Cl                                                                           
8PC SMILES           CACTVS               3.341 Oc1cc(Cc2ccccn2)ccc1Oc3ccc(Cl)cc3Cl                                                                           
8PC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccnc(c1)Cc2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl                                                                       
8PC SMILES           "OpenEye OEToolkits" 1.5.0 c1ccnc(c1)Cc2ccc(c(c2)O)Oc3ccc(cc3Cl)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 
8PC "SYSTEMATIC NAME" ACDLabs              10.04 2-(2,4-dichlorophenoxy)-5-(pyridin-2-ylmethyl)phenol 
8PC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(2,4-dichlorophenoxy)-5-(pyridin-2-ylmethyl)phenol 
# 
