data_NJ8
# 
_chem_comp.id                                    NJ8 
_chem_comp.name                                  "3-chloro-4-(2-hydroxy-4-propylphenoxy)benzonitrile" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 Cl N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-06-21 
_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                        287.741 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NJ8 
_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        3NJ8 
_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 
NJ8 C1   C1   C  0 1 Y N N 29.402 53.241 67.887 2.720  0.283  0.996  C1   NJ8 1  
NJ8 C2   C2   C  0 1 Y N N 28.810 54.369 67.328 3.412  0.480  -0.184 C2   NJ8 2  
NJ8 C3   C3   C  0 1 Y N N 27.427 54.431 67.185 2.849  0.110  -1.391 C3   NJ8 3  
NJ8 C4   C4   C  0 1 Y N N 26.639 53.364 67.602 1.590  -0.460 -1.423 C4   NJ8 4  
NJ8 C5   C5   C  0 1 Y N N 27.236 52.234 68.153 0.890  -0.661 -0.244 C5   NJ8 5  
NJ8 C6   C6   C  0 1 Y N N 28.613 52.174 68.301 1.457  -0.288 0.971  C6   NJ8 6  
NJ8 O7   O7   O  0 1 N N N 26.461 51.183 68.568 -0.349 -1.222 -0.274 O7   NJ8 7  
NJ8 C8   C8   C  0 1 Y N N 26.208 51.080 69.906 -1.424 -0.395 -0.205 C8   NJ8 8  
NJ8 C9   C9   C  0 1 Y N N 25.486 50.023 70.438 -2.704 -0.929 -0.108 C9   NJ8 9  
NJ8 C10  C10  C  0 1 Y N N 25.253 49.958 71.805 -3.798 -0.093 -0.038 C10  NJ8 10 
NJ8 C11  C11  C  0 1 Y N N 25.747 50.957 72.633 -3.618 1.292  -0.065 C11  NJ8 11 
NJ8 C12  C12  C  0 1 Y N N 26.469 52.015 72.102 -2.329 1.824  -0.162 C12  NJ8 12 
NJ8 C13  C13  C  0 1 Y N N 26.699 52.075 70.739 -1.241 0.982  -0.227 C13  NJ8 13 
NJ8 C15  C15  C  0 1 N N N 25.557 50.936 73.903 -4.752 2.165  0.007  C15  NJ8 14 
NJ8 CL16 CL16 CL 0 0 N N N 24.840 48.720 69.394 -2.925 -2.651 -0.075 CL16 NJ8 15 
NJ8 O17  O17  O  0 1 N N N 29.190 51.068 68.849 0.777  -0.488 2.131  O17  NJ8 16 
NJ8 N20  N20  N  0 1 N N N 25.396 50.883 75.054 -5.651 2.857  0.064  N20  NJ8 17 
NJ8 C21  C21  C  0 1 N N N 29.672 55.525 66.878 4.785  1.101  -0.155 C21  NJ8 18 
NJ8 C22  C22  C  0 1 N N N 28.845 56.803 66.800 5.840  0.001  -0.018 C22  NJ8 19 
NJ8 C23  C23  C  0 1 N N N 29.364 57.846 67.768 7.234  0.631  0.011  C23  NJ8 20 
NJ8 H1   H1   H  0 1 N N N 30.475 53.194 67.999 3.164  0.569  1.937  H1   NJ8 21 
NJ8 H3   H3   H  0 1 N N N 26.967 55.306 66.751 3.393  0.266  -2.311 H3   NJ8 22 
NJ8 H4   H4   H  0 1 N N N 25.565 53.412 67.498 1.151  -0.748 -2.367 H4   NJ8 23 
NJ8 H10  H10  H  0 1 N N N 24.691 49.135 72.222 -4.792 -0.509 0.037  H10  NJ8 24 
NJ8 H12  H12  H  0 1 N N N 26.851 52.790 72.750 -2.187 2.895  -0.183 H12  NJ8 25 
NJ8 H13  H13  H  0 1 N N N 27.262 52.898 70.323 -0.245 1.393  -0.298 H13  NJ8 26 
NJ8 HO17 HO17 H  0 0 N N N 28.516 50.438 69.076 0.218  0.257  2.392  HO17 NJ8 27 
NJ8 H21  H21  H  0 1 N N N 30.491 55.668 67.599 4.954  1.653  -1.080 H21  NJ8 28 
NJ8 H21A H21A H  0 0 N N N 30.087 55.301 65.884 4.858  1.782  0.693  H21A NJ8 29 
NJ8 H22  H22  H  0 1 N N N 28.903 57.204 65.777 5.671  -0.551 0.906  H22  NJ8 30 
NJ8 H22A H22A H  0 0 N N N 27.800 56.569 67.053 5.767  -0.680 -0.866 H22A NJ8 31 
NJ8 H23  H23  H  0 1 N N N 28.751 58.756 67.691 7.402  1.183  -0.913 H23  NJ8 32 
NJ8 H23A H23A H  0 0 N N N 29.310 57.453 68.794 7.306  1.312  0.859  H23A NJ8 33 
NJ8 H23B H23B H  0 0 N N N 30.409 58.087 67.522 7.985  -0.152 0.109  H23B NJ8 34 
# 
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 
NJ8 C2   C1   DOUB Y N 1  
NJ8 C1   C6   SING Y N 2  
NJ8 C1   H1   SING N N 3  
NJ8 C21  C2   SING N N 4  
NJ8 C3   C2   SING Y N 5  
NJ8 C3   C4   DOUB Y N 6  
NJ8 C3   H3   SING N N 7  
NJ8 C4   C5   SING Y N 8  
NJ8 C4   H4   SING N N 9  
NJ8 C5   C6   DOUB Y N 10 
NJ8 C5   O7   SING N N 11 
NJ8 C6   O17  SING N N 12 
NJ8 O7   C8   SING N N 13 
NJ8 C8   C9   DOUB Y N 14 
NJ8 C8   C13  SING Y N 15 
NJ8 CL16 C9   SING N N 16 
NJ8 C9   C10  SING Y N 17 
NJ8 C10  C11  DOUB Y N 18 
NJ8 C10  H10  SING N N 19 
NJ8 C12  C11  SING Y N 20 
NJ8 C11  C15  SING N N 21 
NJ8 C13  C12  DOUB Y N 22 
NJ8 C12  H12  SING N N 23 
NJ8 C13  H13  SING N N 24 
NJ8 C15  N20  TRIP N N 25 
NJ8 O17  HO17 SING N N 26 
NJ8 C22  C21  SING N N 27 
NJ8 C21  H21  SING N N 28 
NJ8 C21  H21A SING N N 29 
NJ8 C22  C23  SING N N 30 
NJ8 C22  H22  SING N N 31 
NJ8 C22  H22A SING N N 32 
NJ8 C23  H23  SING N N 33 
NJ8 C23  H23A SING N N 34 
NJ8 C23  H23B SING N N 35 
# 
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 
NJ8 SMILES           ACDLabs              12.01 "Clc2cc(C#N)ccc2Oc1ccc(cc1O)CCC"                                                                    
NJ8 SMILES_CANONICAL CACTVS               3.370 "CCCc1ccc(Oc2ccc(cc2Cl)C#N)c(O)c1"                                                                  
NJ8 SMILES           CACTVS               3.370 "CCCc1ccc(Oc2ccc(cc2Cl)C#N)c(O)c1"                                                                  
NJ8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCc1ccc(c(c1)O)Oc2ccc(cc2Cl)C#N"                                                                  
NJ8 SMILES           "OpenEye OEToolkits" 1.7.0 "CCCc1ccc(c(c1)O)Oc2ccc(cc2Cl)C#N"                                                                  
NJ8 InChI            InChI                1.03  "InChI=1S/C16H14ClNO2/c1-2-3-11-4-7-16(14(19)9-11)20-15-6-5-12(10-18)8-13(15)17/h4-9,19H,2-3H2,1H3" 
NJ8 InChIKey         InChI                1.03  KUCPXASBGVCWFQ-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 
NJ8 "SYSTEMATIC NAME" ACDLabs              12.01 "3-chloro-4-(2-hydroxy-4-propylphenoxy)benzonitrile"         
NJ8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-chloro-4-(2-hydroxy-4-propyl-phenoxy)benzenecarbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NJ8 "Create component"     2010-06-21 RCSB 
NJ8 "Modify aromatic_flag" 2011-06-04 RCSB 
NJ8 "Modify descriptor"    2011-06-04 RCSB 
# 
