data_8BY # _chem_comp.id 8BY _chem_comp.name "5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-18 _chem_comp.pdbx_modified_date 2017-05-19 _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 330.380 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8BY _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 5UIR _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 8BY C7 C1 C 0 1 Y N N -8.324 17.451 11.146 0.497 -1.296 0.016 C7 8BY 1 8BY C6 C2 C 0 1 Y N N -9.726 17.211 11.020 0.598 0.101 -0.027 C6 8BY 2 8BY C9 C3 C 0 1 Y N N -6.162 17.820 10.044 1.563 -3.490 0.090 C9 8BY 3 8BY C13 C4 C 0 1 Y N N -8.355 17.621 13.706 -2.010 -1.132 0.019 C13 8BY 4 8BY C21 C5 C 0 1 Y N N -8.227 17.601 8.710 2.929 -1.464 0.018 C21 8BY 5 8BY C8 C6 C 0 1 Y N N -7.564 17.635 9.952 1.673 -2.088 0.041 C8 8BY 6 8BY C18 C7 C 0 1 Y N N -8.125 16.709 14.730 -2.174 -0.076 0.918 C18 8BY 7 8BY C16 C8 C 0 1 Y N N -9.325 18.081 16.293 -4.340 0.362 -0.012 C16 8BY 8 8BY C19 C9 C 0 1 N N N -9.791 18.323 17.636 -5.545 1.136 -0.029 C19 8BY 9 8BY C1 C10 C 0 1 N N N -13.924 17.406 10.098 0.062 2.987 1.144 C1 8BY 10 8BY C2 C11 C 0 1 N N N -12.631 16.928 10.706 0.694 2.777 -0.233 C2 8BY 11 8BY C3 C12 C 0 1 N N N -12.690 15.503 11.140 0.981 4.137 -0.874 C3 8BY 12 8BY O4 O1 O 0 1 N N N -11.680 17.037 9.615 1.916 2.050 -0.092 O4 8BY 13 8BY C5 C13 C 0 1 Y N N -10.326 17.192 9.797 1.826 0.697 -0.050 C5 8BY 14 8BY C10 C14 C 0 1 Y N N -5.538 17.802 11.254 0.335 -4.078 0.113 C10 8BY 15 8BY C11 C15 C 0 1 Y N N -6.269 17.631 12.421 -0.828 -3.317 0.083 C11 8BY 16 8BY C12 C16 C 0 1 Y N N -7.639 17.498 12.406 -0.767 -1.935 0.040 C12 8BY 17 8BY C14 C17 C 0 1 Y N N -9.136 18.744 13.995 -3.021 -1.436 -0.895 C14 8BY 18 8BY C15 C18 C 0 1 Y N N -9.616 18.976 15.270 -4.176 -0.696 -0.911 C15 8BY 19 8BY C17 C19 C 0 1 Y N N -8.594 16.936 16.008 -3.328 0.665 0.903 C17 8BY 20 8BY N20 N1 N 0 1 N N N -10.150 18.479 18.709 -6.502 1.749 -0.042 N20 8BY 21 8BY C22 C20 C 0 1 Y N N -9.577 17.371 8.620 3.003 -0.081 -0.031 C22 8BY 22 8BY C23 C21 C 0 1 N N N -10.117 17.323 7.218 4.321 0.582 -0.055 C23 8BY 23 8BY O24 O2 O 0 1 N N N -9.326 17.326 6.257 4.391 1.796 -0.097 O24 8BY 24 8BY N25 N2 N 0 1 N N N -11.433 17.199 7.043 5.448 -0.157 -0.030 N25 8BY 25 8BY HC6 H1 H 0 1 N N N -10.319 17.042 11.907 -0.296 0.707 -0.043 HC6 8BY 26 8BY HC9 H2 H 0 1 N N N -5.583 17.977 9.146 2.454 -4.100 0.114 HC9 8BY 27 8BY HC21 H3 H 0 0 N N N -7.659 17.760 7.805 3.831 -2.056 0.038 HC21 8BY 28 8BY HC18 H4 H 0 0 N N N -7.569 15.807 14.522 -1.391 0.158 1.624 HC18 8BY 29 8BY HC1B H5 H 0 0 N N N -14.723 17.363 10.853 -0.870 3.541 1.036 HC1B 8BY 30 8BY HC1A H6 H 0 0 N N N -13.804 18.443 9.750 -0.142 2.018 1.601 HC1A 8BY 31 8BY HC1C H7 H 0 0 N N N -14.189 16.762 9.247 0.749 3.549 1.777 HC1C 8BY 32 8BY HC2 H8 H 0 1 N N N -12.343 17.575 11.548 0.008 2.215 -0.866 HC2 8BY 33 8BY HC3C H9 H 0 0 N N N -13.407 15.401 11.968 1.667 4.699 -0.242 HC3C 8BY 34 8BY HC3B H10 H 0 0 N N N -13.013 14.876 10.296 1.431 3.988 -1.856 HC3B 8BY 35 8BY HC3A H11 H 0 0 N N N -11.693 15.181 11.476 0.049 4.691 -0.983 HC3A 8BY 36 8BY HC10 H12 H 0 0 N N N -4.466 17.922 11.306 0.263 -5.155 0.155 HC10 8BY 37 8BY HC11 H13 H 0 0 N N N -5.749 17.601 13.367 -1.789 -3.809 0.101 HC11 8BY 38 8BY HC14 H14 H 0 0 N N N -9.369 19.444 13.206 -2.894 -2.253 -1.589 HC14 8BY 39 8BY HC15 H15 H 0 0 N N N -10.216 19.851 15.471 -4.958 -0.930 -1.618 HC15 8BY 40 8BY HC17 H16 H 0 0 N N N -8.391 16.219 16.790 -3.455 1.481 1.599 HC17 8BY 41 8BY H25B H17 H 0 0 N N N -11.808 17.105 6.121 5.393 -1.125 0.004 H25B 8BY 42 8BY H25A H18 H 0 0 N N N -12.045 17.200 7.834 6.314 0.279 -0.046 H25A 8BY 43 # 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 8BY O24 C23 DOUB N N 1 8BY N25 C23 SING N N 2 8BY C23 C22 SING N N 3 8BY C22 C21 DOUB Y N 4 8BY C22 C5 SING Y N 5 8BY C21 C8 SING Y N 6 8BY O4 C5 SING N N 7 8BY O4 C2 SING N N 8 8BY C5 C6 DOUB Y N 9 8BY C8 C9 SING Y N 10 8BY C8 C7 DOUB Y N 11 8BY C9 C10 DOUB Y N 12 8BY C1 C2 SING N N 13 8BY C2 C3 SING N N 14 8BY C6 C7 SING Y N 15 8BY C7 C12 SING Y N 16 8BY C10 C11 SING Y N 17 8BY C12 C11 DOUB Y N 18 8BY C12 C13 SING N N 19 8BY C13 C14 DOUB Y N 20 8BY C13 C18 SING Y N 21 8BY C14 C15 SING Y N 22 8BY C18 C17 DOUB Y N 23 8BY C15 C16 DOUB Y N 24 8BY C17 C16 SING Y N 25 8BY C16 C19 SING N N 26 8BY C19 N20 TRIP N N 27 8BY C6 HC6 SING N N 28 8BY C9 HC9 SING N N 29 8BY C21 HC21 SING N N 30 8BY C18 HC18 SING N N 31 8BY C1 HC1B SING N N 32 8BY C1 HC1A SING N N 33 8BY C1 HC1C SING N N 34 8BY C2 HC2 SING N N 35 8BY C3 HC3C SING N N 36 8BY C3 HC3B SING N N 37 8BY C3 HC3A SING N N 38 8BY C10 HC10 SING N N 39 8BY C11 HC11 SING N N 40 8BY C14 HC14 SING N N 41 8BY C15 HC15 SING N N 42 8BY C17 HC17 SING N N 43 8BY N25 H25B SING N N 44 8BY N25 H25A SING N N 45 # 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 8BY SMILES ACDLabs 12.01 "c32c(c1ccc(C#N)cc1)cccc2cc(c(c3)OC(C)C)C(=O)N" 8BY InChI InChI 1.03 "InChI=1S/C21H18N2O2/c1-13(2)25-20-11-18-16(10-19(20)21(23)24)4-3-5-17(18)15-8-6-14(12-22)7-9-15/h3-11,13H,1-2H3,(H2,23,24)" 8BY InChIKey InChI 1.03 IDCYKLUUMJIGRR-UHFFFAOYSA-N 8BY SMILES_CANONICAL CACTVS 3.385 "CC(C)Oc1cc2c(cccc2c3ccc(cc3)C#N)cc1C(N)=O" 8BY SMILES CACTVS 3.385 "CC(C)Oc1cc2c(cccc2c3ccc(cc3)C#N)cc1C(N)=O" 8BY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)Oc1cc2c(cccc2c3ccc(cc3)C#N)cc1C(=O)N" 8BY SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)Oc1cc2c(cccc2c3ccc(cc3)C#N)cc1C(=O)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 8BY "SYSTEMATIC NAME" ACDLabs 12.01 "5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-carboxamide" 8BY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(4-cyanophenyl)-3-propan-2-yloxy-naphthalene-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8BY "Create component" 2017-01-18 RCSB 8BY "Initial release" 2017-05-24 RCSB #