data_8NP # _chem_comp.id 8NP _chem_comp.name "3-methyl-5-(2-phenoxyphenyl)pyridin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-22 _chem_comp.pdbx_modified_date 2017-06-09 _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 277.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8NP _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 5UVZ _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 8NP C4 C1 C 0 1 Y N N 12.697 -11.364 6.886 4.248 -1.192 1.385 C4 8NP 1 8NP C5 C2 C 0 1 Y N N 17.919 -10.701 2.870 1.731 3.158 -0.094 C5 8NP 2 8NP C6 C3 C 0 1 Y N N 16.330 -10.285 1.132 -0.641 2.826 -0.169 C6 8NP 3 8NP C7 C4 C 0 1 Y N N 14.220 -9.919 5.093 2.966 -1.509 -1.049 C7 8NP 4 8NP C8 C5 C 0 1 Y N N 13.330 -12.008 5.842 2.960 -0.721 1.220 C8 8NP 5 8NP C10 C6 C 0 1 Y N N 15.324 -10.893 1.864 -0.448 1.447 -0.177 C10 8NP 6 8NP C13 C7 C 0 1 N N N 13.433 -9.999 0.362 -2.409 0.330 0.921 C13 8NP 7 8NP C15 C8 C 0 1 N N N 14.003 -11.007 1.219 -1.615 0.531 -0.228 C15 8NP 8 8NP C17 C9 C 0 1 N N N 11.500 -11.394 -0.090 -3.756 -1.175 -0.358 C17 8NP 9 8NP C1 C10 C 0 1 Y N N 12.827 -9.999 7.036 4.896 -1.816 0.335 C1 8NP 10 8NP C2 C11 C 0 1 Y N N 17.616 -10.187 1.625 0.447 3.674 -0.122 C2 8NP 11 8NP C3 C12 C 0 1 Y N N 13.590 -9.279 6.140 4.256 -1.974 -0.881 C3 8NP 12 8NP C9 C13 C 0 1 Y N N 16.927 -11.288 3.630 1.934 1.791 -0.113 C9 8NP 13 8NP C11 C14 C 0 1 Y N N 14.094 -11.286 4.947 2.317 -0.874 -0.000 C11 8NP 14 8NP C12 C15 C 0 1 Y N N 15.641 -11.375 3.128 0.850 0.929 -0.155 C12 8NP 15 8NP C14 C16 C 0 1 N N N 13.313 -12.143 1.358 -1.925 -0.119 -1.388 C14 8NP 16 8NP C16 C17 C 0 1 N N N 12.263 -10.134 -0.277 -3.471 -0.519 0.853 C16 8NP 17 8NP C18 C18 C 0 1 N N N 11.692 -9.091 -1.156 -4.328 -0.763 2.069 C18 8NP 18 8NP N19 N1 N 0 1 N N N 12.104 -12.313 0.743 -2.990 -0.957 -1.444 N19 8NP 19 8NP O20 O1 O 0 1 N N N 10.426 -11.594 -0.641 -4.710 -1.933 -0.429 O20 8NP 20 8NP O21 O2 O 0 1 N N N 14.695 -12.012 3.918 1.048 -0.415 -0.163 O21 8NP 21 8NP H1 H1 H 0 1 N N N 12.100 -11.929 7.586 4.750 -1.070 2.333 H1 8NP 22 8NP H2 H2 H 0 1 N N N 18.929 -10.644 3.248 2.578 3.827 -0.062 H2 8NP 23 8NP H3 H3 H 0 1 N N N 16.104 -9.880 0.157 -1.642 3.232 -0.190 H3 8NP 24 8NP H4 H4 H 0 1 N N N 14.811 -9.352 4.389 2.467 -1.633 -1.999 H4 8NP 25 8NP H5 H5 H 0 1 N N N 13.228 -13.077 5.725 2.454 -0.234 2.040 H5 8NP 26 8NP H6 H6 H 0 1 N N N 13.982 -9.079 0.226 -2.174 0.838 1.844 H6 8NP 27 8NP H7 H7 H 0 1 N N N 12.333 -9.495 7.853 5.905 -2.181 0.464 H7 8NP 28 8NP H8 H8 H 0 1 N N N 18.385 -9.708 1.037 0.296 4.743 -0.106 H8 8NP 29 8NP H9 H9 H 0 1 N N N 13.694 -8.211 6.259 4.762 -2.469 -1.697 H9 8NP 30 8NP H10 H10 H 0 1 N N N 17.154 -11.677 4.612 2.939 1.395 -0.097 H10 8NP 31 8NP H11 H11 H 0 1 N N N 13.717 -12.939 1.966 -1.318 0.035 -2.267 H11 8NP 32 8NP H13 H13 H 0 1 N N N 12.372 -8.227 -1.190 -5.116 -1.474 1.821 H13 8NP 33 8NP H14 H14 H 0 1 N N N 11.564 -9.497 -2.170 -3.713 -1.169 2.871 H14 8NP 34 8NP H15 H15 H 0 1 N N N 10.715 -8.774 -0.762 -4.775 0.177 2.393 H15 8NP 35 8NP H12 H12 H 0 1 N N N 11.619 -13.171 0.910 -3.196 -1.415 -2.274 H12 8NP 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 8NP C18 C16 SING N N 1 8NP O20 C17 DOUB N N 2 8NP C16 C17 SING N N 3 8NP C16 C13 DOUB N N 4 8NP C17 N19 SING N N 5 8NP C13 C15 SING N N 6 8NP N19 C14 SING N N 7 8NP C6 C2 DOUB Y N 8 8NP C6 C10 SING Y N 9 8NP C15 C14 DOUB N N 10 8NP C15 C10 SING N N 11 8NP C2 C5 SING Y N 12 8NP C10 C12 DOUB Y N 13 8NP C5 C9 DOUB Y N 14 8NP C12 C9 SING Y N 15 8NP C12 O21 SING N N 16 8NP O21 C11 SING N N 17 8NP C11 C7 DOUB Y N 18 8NP C11 C8 SING Y N 19 8NP C7 C3 SING Y N 20 8NP C8 C4 DOUB Y N 21 8NP C3 C1 DOUB Y N 22 8NP C4 C1 SING Y N 23 8NP C4 H1 SING N N 24 8NP C5 H2 SING N N 25 8NP C6 H3 SING N N 26 8NP C7 H4 SING N N 27 8NP C8 H5 SING N N 28 8NP C13 H6 SING N N 29 8NP C1 H7 SING N N 30 8NP C2 H8 SING N N 31 8NP C3 H9 SING N N 32 8NP C9 H10 SING N N 33 8NP C14 H11 SING N N 34 8NP C18 H13 SING N N 35 8NP C18 H14 SING N N 36 8NP C18 H15 SING N N 37 8NP N19 H12 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 8NP SMILES ACDLabs 12.01 "c1cccc(c1)Oc2c(cccc2)C=3C=C(C(NC=3)=O)C" 8NP InChI InChI 1.03 "InChI=1S/C18H15NO2/c1-13-11-14(12-19-18(13)20)16-9-5-6-10-17(16)21-15-7-3-2-4-8-15/h2-12H,1H3,(H,19,20)" 8NP InChIKey InChI 1.03 ZQYOXBNCDYICCV-UHFFFAOYSA-N 8NP SMILES_CANONICAL CACTVS 3.385 "CC1=CC(=CNC1=O)c2ccccc2Oc3ccccc3" 8NP SMILES CACTVS 3.385 "CC1=CC(=CNC1=O)c2ccccc2Oc3ccccc3" 8NP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=CC(=CNC1=O)c2ccccc2Oc3ccccc3" 8NP SMILES "OpenEye OEToolkits" 2.0.6 "CC1=CC(=CNC1=O)c2ccccc2Oc3ccccc3" # 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 8NP "SYSTEMATIC NAME" ACDLabs 12.01 "3-methyl-5-(2-phenoxyphenyl)pyridin-2(1H)-one" 8NP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-methyl-5-(2-phenoxyphenyl)-1~{H}-pyridin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8NP "Create component" 2017-02-22 RCSB 8NP "Other modification" 2017-02-27 RCSB 8NP "Initial release" 2017-06-14 RCSB #