data_4NA # _chem_comp.id 4NA _chem_comp.name "1-CHLORO-6-(4-HYDROXYPHENYL)-2-NAPHTHOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H11 Cl O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-03-02 _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 270.710 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4NA _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 1YY4 _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 4NA C1 C1 C 0 1 Y N N 33.423 36.257 36.576 -3.881 -0.899 0.118 C1 4NA 1 4NA C2 C2 C 0 1 Y N N 32.168 36.897 36.285 -3.169 0.271 -0.020 C2 4NA 2 4NA C3 C3 C 0 1 Y N N 31.018 36.698 37.169 -1.764 0.231 -0.020 C3 4NA 3 4NA C4 C4 C 0 1 Y N N 31.196 35.851 38.385 -1.104 -1.016 0.123 C4 4NA 4 4NA C5 C5 C 0 1 Y N N 32.455 35.239 38.628 -1.864 -2.191 0.261 C5 4NA 5 4NA C6 C6 C 0 1 Y N N 33.555 35.446 37.744 -3.223 -2.124 0.257 C6 4NA 6 4NA C9 C9 C 0 1 Y N N 29.732 37.310 36.946 -1.006 1.408 -0.159 C9 4NA 7 4NA C10 C10 C 0 1 Y N N 28.655 37.078 37.861 0.350 1.346 -0.156 C10 4NA 8 4NA C11 C11 C 0 1 Y N N 28.804 36.248 39.045 1.015 0.116 -0.016 C11 4NA 9 4NA C12 C12 C 0 1 Y N N 30.097 35.632 39.283 0.299 -1.058 0.117 C12 4NA 10 4NA C16 C16 C 0 1 Y N N 27.625 36.047 39.998 2.497 0.078 -0.016 C16 4NA 11 4NA C17 C17 C 0 1 Y N N 26.266 36.139 39.517 3.169 -0.948 -0.679 C17 4NA 12 4NA C18 C18 C 0 1 Y N N 25.160 35.967 40.402 4.548 -0.979 -0.681 C18 4NA 13 4NA C19 C19 C 0 1 Y N N 25.394 35.701 41.785 5.267 0.005 -0.015 C19 4NA 14 4NA C20 C20 C 0 1 Y N N 26.726 35.604 42.298 4.601 1.028 0.646 C20 4NA 15 4NA C21 C21 C 0 1 Y N N 27.834 35.777 41.408 3.222 1.067 0.648 C21 4NA 16 4NA O26 O26 O 0 1 N N N 24.308 35.537 42.631 6.625 -0.031 -0.015 O26 4NA 17 4NA CL27 CL27 CL 0 0 N N N 32.110 37.866 34.833 -4.000 1.785 -0.193 CL27 4NA 18 4NA O28 O28 O 0 1 N N N 34.547 36.402 35.772 -5.240 -0.863 0.118 O28 4NA 19 4NA H5 H5 H 0 1 N N N 32.581 34.608 39.495 -1.370 -3.145 0.370 H5 4NA 20 4NA H6 H6 H 0 1 N N N 34.505 34.981 37.962 -3.801 -3.030 0.364 H6 4NA 21 4NA H9 H9 H 0 1 N N N 29.580 37.946 36.086 -1.503 2.361 -0.267 H9 4NA 22 4NA H10 H10 H 0 1 N N N 27.697 37.536 37.664 0.926 2.253 -0.263 H10 4NA 23 4NA H12 H12 H 0 1 N N N 30.234 35.000 40.148 0.815 -2.002 0.220 H12 4NA 24 4NA H17 H17 H 0 1 N N N 26.084 36.341 38.472 2.611 -1.716 -1.194 H17 4NA 25 4NA H18 H18 H 0 1 N N N 24.150 36.038 40.027 5.069 -1.773 -1.195 H18 4NA 26 4NA H20 H20 H 0 1 N N N 26.894 35.402 43.346 5.162 1.794 1.160 H20 4NA 27 4NA H21 H21 H 0 1 N N N 28.841 35.705 41.792 2.704 1.862 1.163 H21 4NA 28 4NA H26 H26 H 0 1 N N N 24.610 35.499 43.531 6.891 -0.547 0.758 H26 4NA 29 4NA H28 H28 H 0 1 N N N 34.283 36.435 34.860 -5.522 -0.962 -0.802 H28 4NA 30 # 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 4NA C1 C2 DOUB Y N 1 4NA C1 C6 SING Y N 2 4NA C1 O28 SING N N 3 4NA C2 C3 SING Y N 4 4NA C2 CL27 SING N N 5 4NA C3 C4 SING Y N 6 4NA C3 C9 DOUB Y N 7 4NA C4 C5 SING Y N 8 4NA C4 C12 DOUB Y N 9 4NA C5 C6 DOUB Y N 10 4NA C5 H5 SING N N 11 4NA C6 H6 SING N N 12 4NA C9 C10 SING Y N 13 4NA C9 H9 SING N N 14 4NA C10 C11 DOUB Y N 15 4NA C10 H10 SING N N 16 4NA C11 C12 SING Y N 17 4NA C11 C16 SING Y N 18 4NA C12 H12 SING N N 19 4NA C16 C17 SING Y N 20 4NA C16 C21 DOUB Y N 21 4NA C17 C18 DOUB Y N 22 4NA C17 H17 SING N N 23 4NA C18 C19 SING Y N 24 4NA C18 H18 SING N N 25 4NA C19 C20 DOUB Y N 26 4NA C19 O26 SING N N 27 4NA C20 C21 SING Y N 28 4NA C20 H20 SING N N 29 4NA C21 H21 SING N N 30 4NA O26 H26 SING N N 31 4NA O28 H28 SING N N 32 # 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 4NA SMILES ACDLabs 10.04 "Clc2c(O)ccc1cc(ccc12)c3ccc(O)cc3" 4NA SMILES_CANONICAL CACTVS 3.341 "Oc1ccc(cc1)c2ccc3c(Cl)c(O)ccc3c2" 4NA SMILES CACTVS 3.341 "Oc1ccc(cc1)c2ccc3c(Cl)c(O)ccc3c2" 4NA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2ccc3c(c2)ccc(c3Cl)O)O" 4NA SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2ccc3c(c2)ccc(c3Cl)O)O" 4NA InChI InChI 1.03 "InChI=1S/C16H11ClO2/c17-16-14-7-3-11(9-12(14)4-8-15(16)19)10-1-5-13(18)6-2-10/h1-9,18-19H" 4NA InChIKey InChI 1.03 YHEHVRSGKUYDON-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 4NA "SYSTEMATIC NAME" ACDLabs 10.04 "1-chloro-6-(4-hydroxyphenyl)naphthalen-2-ol" 4NA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-chloro-6-(4-hydroxyphenyl)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 4NA "Create component" 2005-03-02 RCSB 4NA "Modify aromatic_flag" 2011-06-04 RCSB 4NA "Modify descriptor" 2011-06-04 RCSB #