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 #