data_8NJ # _chem_comp.id 8NJ _chem_comp.name "6-methyl-4-(2-phenoxyphenyl)-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H16 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-22 _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 316.353 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8NJ _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 5UVY _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 8NJ C4 C1 C 0 1 Y N N 15.282 9.393 23.927 -4.511 1.094 1.843 C4 8NJ 1 8NJ C5 C2 C 0 1 Y N N 11.360 10.662 19.777 -2.156 -2.986 -1.013 C5 8NJ 2 8NJ C6 C3 C 0 1 Y N N 12.662 10.848 17.782 0.212 -2.635 -1.128 C6 8NJ 3 8NJ C7 C4 C 0 1 Y N N 14.797 11.879 22.801 -3.456 1.421 -0.696 C7 8NJ 4 8NJ C8 C5 C 0 1 Y N N 15.217 9.522 22.555 -3.223 0.674 1.575 C8 8NJ 5 8NJ C10 C6 C 0 1 Y N N 15.718 13.400 18.824 2.163 -1.493 1.735 C10 8NJ 6 8NJ C13 C7 C 0 1 Y N N 15.906 12.227 18.051 2.115 -0.609 0.640 C13 8NJ 7 8NJ C15 C8 C 0 1 Y N N 13.740 10.829 19.922 -1.247 -0.855 -0.398 C15 8NJ 8 8NJ C17 C9 C 0 1 N N N 15.564 10.106 17.078 1.476 0.550 -1.401 C17 8NJ 9 8NJ C20 C10 C 0 1 N N N 17.141 9.095 15.582 2.798 2.414 -2.243 C20 8NJ 10 8NJ C1 C11 C 0 1 Y N N 15.090 10.500 24.731 -5.273 1.670 0.843 C1 8NJ 11 8NJ C2 C12 C 0 1 Y N N 11.434 10.727 18.400 -0.885 -3.457 -1.291 C2 8NJ 12 8NJ C3 C13 C 0 1 Y N N 14.846 11.740 24.173 -4.746 1.834 -0.425 C3 8NJ 13 8NJ C9 C14 C 0 1 Y N N 12.510 10.708 20.538 -2.339 -1.690 -0.571 C9 8NJ 14 8NJ C11 C15 C 0 1 Y N N 16.838 14.175 18.615 3.238 -1.165 2.481 C11 8NJ 15 8NJ C12 C16 C 0 1 Y N N 13.816 10.896 18.540 0.039 -1.326 -0.683 C12 8NJ 16 8NJ C14 C17 C 0 1 Y N N 14.961 10.762 22.007 -2.693 0.832 0.302 C14 8NJ 17 8NJ C16 C18 C 0 1 Y N N 17.106 12.304 17.402 3.211 0.252 0.764 C16 8NJ 18 8NJ C18 C19 C 0 1 N N N 15.104 11.077 17.882 1.213 -0.438 -0.506 C18 8NJ 19 8NJ C19 C20 C 0 1 N N N 17.633 11.298 16.541 3.407 1.246 -0.213 C19 8NJ 20 8NJ N21 N1 N 0 1 Y N N 17.657 13.503 17.751 3.884 -0.113 1.907 N21 8NJ 21 8NJ N22 N2 N 0 1 N N N 16.778 10.204 16.422 2.557 1.366 -1.249 N22 8NJ 22 8NJ O23 O1 O 0 1 N N N 18.717 11.421 15.995 4.357 2.007 -0.120 O23 8NJ 23 8NJ O24 O2 O 0 1 N N N 14.940 10.895 20.631 -1.426 0.420 0.037 O24 8NJ 24 8NJ H1 H1 H 0 1 N N N 15.482 8.429 24.371 -4.926 0.967 2.832 H1 8NJ 25 8NJ H2 H2 H 0 1 N N N 10.398 10.575 20.260 -3.010 -3.634 -1.147 H2 8NJ 26 8NJ H3 H3 H 0 1 N N N 12.721 10.905 16.705 1.202 -3.005 -1.345 H3 8NJ 27 8NJ H4 H4 H 0 1 N N N 14.633 12.849 22.355 -3.045 1.549 -1.686 H4 8NJ 28 8NJ H5 H5 H 0 1 N N N 15.365 8.663 21.918 -2.628 0.225 2.356 H5 8NJ 29 8NJ H6 H6 H 0 1 N N N 14.870 13.638 19.449 1.462 -2.288 1.944 H6 8NJ 30 8NJ H7 H7 H 0 1 N N N 14.966 9.218 16.938 0.821 0.688 -2.249 H7 8NJ 31 8NJ H8 H8 H 0 1 N N N 16.348 8.334 15.615 3.692 2.975 -1.971 H8 8NJ 32 8NJ H9 H9 H 0 1 N N N 17.269 9.446 14.547 2.939 1.959 -3.224 H9 8NJ 33 8NJ H10 H10 H 0 1 N N N 18.084 8.657 15.940 1.942 3.088 -2.275 H10 8NJ 34 8NJ H11 H11 H 0 1 N N N 15.131 10.395 25.805 -6.282 1.993 1.053 H11 8NJ 35 8NJ H12 H12 H 0 1 N N N 10.532 10.683 17.807 -0.750 -4.471 -1.635 H12 8NJ 36 8NJ H13 H13 H 0 1 N N N 14.694 12.599 24.810 -5.340 2.292 -1.201 H13 8NJ 37 8NJ H14 H14 H 0 1 N N N 12.448 10.649 21.615 -3.335 -1.327 -0.360 H14 8NJ 38 8NJ H15 H15 H 0 1 N N N 17.034 15.141 19.055 3.539 -1.660 3.393 H15 8NJ 39 8NJ H16 H16 H 0 1 N N N 18.538 13.843 17.421 4.688 0.310 2.248 H16 8NJ 40 # 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 8NJ C20 N22 SING N N 1 8NJ O23 C19 DOUB N N 2 8NJ N22 C19 SING N N 3 8NJ N22 C17 SING N N 4 8NJ C19 C16 SING N N 5 8NJ C17 C18 DOUB N N 6 8NJ C16 N21 SING Y N 7 8NJ C16 C13 DOUB Y N 8 8NJ N21 C11 SING Y N 9 8NJ C6 C2 DOUB Y N 10 8NJ C6 C12 SING Y N 11 8NJ C18 C13 SING N N 12 8NJ C18 C12 SING N N 13 8NJ C13 C10 SING Y N 14 8NJ C2 C5 SING Y N 15 8NJ C12 C15 DOUB Y N 16 8NJ C11 C10 DOUB Y N 17 8NJ C5 C9 DOUB Y N 18 8NJ C15 C9 SING Y N 19 8NJ C15 O24 SING N N 20 8NJ O24 C14 SING N N 21 8NJ C14 C8 DOUB Y N 22 8NJ C14 C7 SING Y N 23 8NJ C8 C4 SING Y N 24 8NJ C7 C3 DOUB Y N 25 8NJ C4 C1 DOUB Y N 26 8NJ C3 C1 SING Y N 27 8NJ C4 H1 SING N N 28 8NJ C5 H2 SING N N 29 8NJ C6 H3 SING N N 30 8NJ C7 H4 SING N N 31 8NJ C8 H5 SING N N 32 8NJ C10 H6 SING N N 33 8NJ C17 H7 SING N N 34 8NJ C20 H8 SING N N 35 8NJ C20 H9 SING N N 36 8NJ C20 H10 SING N N 37 8NJ C1 H11 SING N N 38 8NJ C2 H12 SING N N 39 8NJ C3 H13 SING N N 40 8NJ C9 H14 SING N N 41 8NJ C11 H15 SING N N 42 8NJ N21 H16 SING N N 43 # 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 8NJ SMILES ACDLabs 12.01 "c1cccc(c1)Oc2ccccc2C=4c3ccnc3C(N(C=4)C)=O" 8NJ InChI InChI 1.03 "InChI=1S/C20H16N2O2/c1-22-13-17(16-11-12-21-19(16)20(22)23)15-9-5-6-10-18(15)24-14-7-3-2-4-8-14/h2-13,21H,1H3" 8NJ InChIKey InChI 1.03 NUAFIMXCNWRSMX-UHFFFAOYSA-N 8NJ SMILES_CANONICAL CACTVS 3.385 "CN1C=C(c2ccccc2Oc3ccccc3)c4cc[nH]c4C1=O" 8NJ SMILES CACTVS 3.385 "CN1C=C(c2ccccc2Oc3ccccc3)c4cc[nH]c4C1=O" 8NJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1C=C(c2cc[nH]c2C1=O)c3ccccc3Oc4ccccc4" 8NJ SMILES "OpenEye OEToolkits" 2.0.6 "CN1C=C(c2cc[nH]c2C1=O)c3ccccc3Oc4ccccc4" # 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 8NJ "SYSTEMATIC NAME" ACDLabs 12.01 "6-methyl-4-(2-phenoxyphenyl)-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one" 8NJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-methyl-4-(2-phenoxyphenyl)-1~{H}-pyrrolo[2,3-c]pyridin-7-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 8NJ "Create component" 2017-02-22 RCSB 8NJ "Initial release" 2017-06-14 RCSB #