data_0WE # _chem_comp.id 0WE _chem_comp.name "N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H23 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-23 _chem_comp.pdbx_modified_date 2012-09-14 _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 377.436 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0WE _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 4FS3 _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 0WE O2 O2 O 0 1 N N N 112.233 64.812 35.467 -1.188 -1.499 1.739 O2 0WE 1 0WE C1 C1 C 0 1 N N N 111.260 65.565 35.498 -0.915 -1.608 0.563 C1 0WE 2 0WE C17 C17 C 0 1 N N N 110.726 66.051 36.846 0.490 -1.339 0.088 C17 0WE 3 0WE C18 C18 C 0 1 N N N 111.665 65.661 37.956 1.366 -0.950 1.280 C18 0WE 4 0WE C19 C19 C 0 1 Y N N 111.300 66.270 39.292 2.770 -0.681 0.805 C19 0WE 5 0WE C24 C24 C 0 1 Y N N 110.173 67.082 39.465 3.147 0.597 0.413 C24 0WE 6 0WE C23 C23 C 0 1 Y N N 109.892 67.592 40.731 4.446 0.797 -0.015 C23 0WE 7 0WE C26 C26 C 0 1 N N N 108.687 68.490 41.010 4.902 2.163 -0.451 C26 0WE 8 0WE C25 C25 C 0 1 N N N 108.243 68.263 42.459 6.372 2.355 -0.073 C25 0WE 9 0WE C20 C20 C 0 1 Y N N 112.133 65.983 40.366 3.701 -1.701 0.761 C20 0WE 10 0WE N21 N21 N 0 1 Y N N 111.897 66.468 41.596 4.933 -1.478 0.349 N21 0WE 11 0WE C22 C22 C 0 1 Y N N 110.818 67.260 41.841 5.330 -0.275 -0.040 C22 0WE 12 0WE N36 N36 N 0 1 N N N 110.588 67.745 43.094 6.641 -0.079 -0.472 N36 0WE 13 0WE C37 C37 C 0 1 N N N 109.403 68.253 43.460 7.171 1.157 -0.510 C37 0WE 14 0WE O28 O28 O 0 1 N N N 109.246 68.679 44.602 8.309 1.307 -0.903 O28 0WE 15 0WE N3 N3 N 0 1 N N N 110.647 65.983 34.392 -1.865 -1.975 -0.319 N3 0WE 16 0WE C4 C4 C 0 1 N N N 111.235 65.669 33.087 -1.535 -2.107 -1.740 C4 0WE 17 0WE C5 C5 C 0 1 N N N 109.407 66.811 34.341 -3.230 -2.243 0.143 C5 0WE 18 0WE C6 C6 C 0 1 Y N N 109.973 68.199 34.363 -4.034 -0.969 0.097 C6 0WE 19 0WE O10 O10 O 0 1 Y N N 110.419 68.856 35.487 -4.140 -0.088 1.107 O10 0WE 20 0WE C9 C9 C 0 1 Y N N 110.947 70.118 35.134 -4.929 0.949 0.761 C9 0WE 21 0WE C8 C8 C 0 1 Y N N 110.880 70.334 33.687 -5.360 0.722 -0.557 C8 0WE 22 0WE C7 C7 C 0 1 Y N N 110.240 69.087 33.205 -4.744 -0.548 -0.959 C7 0WE 23 0WE C38 C38 C 0 1 N N N 109.978 68.923 31.735 -4.888 -1.244 -2.288 C38 0WE 24 0WE C14 C14 C 0 1 Y N N 111.489 71.066 36.002 -5.347 2.094 1.426 C14 0WE 25 0WE C13 C13 C 0 1 Y N N 111.946 72.244 35.399 -6.177 2.994 0.792 C13 0WE 26 0WE C12 C12 C 0 1 Y N N 111.879 72.452 34.008 -6.603 2.769 -0.509 C12 0WE 27 0WE C11 C11 C 0 1 Y N N 111.338 71.522 33.113 -6.199 1.640 -1.187 C11 0WE 28 0WE H1 H1 H 0 1 N N N 110.628 67.146 36.823 0.893 -2.237 -0.382 H1 0WE 29 0WE H2 H2 H 0 1 N N N 109.740 65.598 37.030 0.479 -0.524 -0.636 H2 0WE 30 0WE H3 H3 H 0 1 N N N 111.651 64.566 38.056 0.963 -0.052 1.750 H3 0WE 31 0WE H4 H4 H 0 1 N N N 112.679 65.992 37.687 1.377 -1.765 2.004 H4 0WE 32 0WE H5 H5 H 0 1 N N N 109.530 67.310 38.628 2.441 1.414 0.440 H5 0WE 33 0WE H6 H6 H 0 1 N N N 108.968 69.544 40.868 4.789 2.257 -1.531 H6 0WE 34 0WE H7 H7 H 0 1 N N N 107.866 68.234 40.325 4.298 2.923 0.045 H7 0WE 35 0WE H8 H8 H 0 1 N N N 107.548 69.068 42.740 6.759 3.247 -0.565 H8 0WE 36 0WE H9 H9 H 0 1 N N N 107.725 67.294 42.517 6.456 2.472 1.007 H9 0WE 37 0WE H10 H10 H 0 1 N N N 112.995 65.352 40.207 3.414 -2.695 1.069 H10 0WE 38 0WE H11 H11 H 0 1 N N N 111.330 67.721 43.764 7.176 -0.840 -0.746 H11 0WE 39 0WE H12 H12 H 0 1 N N N 112.139 65.059 33.229 -1.209 -3.126 -1.945 H12 0WE 40 0WE H13 H13 H 0 1 N N N 110.507 65.109 32.482 -2.416 -1.879 -2.341 H13 0WE 41 0WE H14 H14 H 0 1 N N N 111.500 66.603 32.570 -0.734 -1.412 -1.993 H14 0WE 42 0WE H15 H15 H 0 1 N N N 108.764 66.625 35.214 -3.693 -2.989 -0.503 H15 0WE 43 0WE H16 H16 H 0 1 N N N 108.837 66.624 33.419 -3.200 -2.616 1.167 H16 0WE 44 0WE H17 H17 H 0 1 N N N 110.848 68.449 31.258 -4.105 -0.902 -2.964 H17 0WE 45 0WE H18 H18 H 0 1 N N N 109.090 68.290 31.589 -4.801 -2.321 -2.145 H18 0WE 46 0WE H19 H19 H 0 1 N N N 109.804 69.910 31.281 -5.864 -1.012 -2.715 H19 0WE 47 0WE H20 H20 H 0 1 N N N 111.552 70.902 37.068 -5.022 2.279 2.439 H20 0WE 48 0WE H21 H21 H 0 1 N N N 112.365 73.020 36.022 -6.499 3.883 1.314 H21 0WE 49 0WE H22 H22 H 0 1 N N N 112.266 73.379 33.611 -7.253 3.483 -0.992 H22 0WE 50 0WE H23 H23 H 0 1 N N N 111.279 71.710 32.051 -6.532 1.466 -2.199 H23 0WE 51 # 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 0WE C38 C7 SING N N 1 0WE C4 N3 SING N N 2 0WE C11 C8 DOUB Y N 3 0WE C11 C12 SING Y N 4 0WE C7 C8 SING Y N 5 0WE C7 C6 DOUB Y N 6 0WE C8 C9 SING Y N 7 0WE C12 C13 DOUB Y N 8 0WE C5 C6 SING N N 9 0WE C5 N3 SING N N 10 0WE C6 O10 SING Y N 11 0WE N3 C1 SING N N 12 0WE C9 O10 SING Y N 13 0WE C9 C14 DOUB Y N 14 0WE C13 C14 SING Y N 15 0WE O2 C1 DOUB N N 16 0WE C1 C17 SING N N 17 0WE C17 C18 SING N N 18 0WE C18 C19 SING N N 19 0WE C19 C24 DOUB Y N 20 0WE C19 C20 SING Y N 21 0WE C24 C23 SING Y N 22 0WE C20 N21 DOUB Y N 23 0WE C23 C26 SING N N 24 0WE C23 C22 DOUB Y N 25 0WE C26 C25 SING N N 26 0WE N21 C22 SING Y N 27 0WE C22 N36 SING N N 28 0WE C25 C37 SING N N 29 0WE N36 C37 SING N N 30 0WE C37 O28 DOUB N N 31 0WE C17 H1 SING N N 32 0WE C17 H2 SING N N 33 0WE C18 H3 SING N N 34 0WE C18 H4 SING N N 35 0WE C24 H5 SING N N 36 0WE C26 H6 SING N N 37 0WE C26 H7 SING N N 38 0WE C25 H8 SING N N 39 0WE C25 H9 SING N N 40 0WE C20 H10 SING N N 41 0WE N36 H11 SING N N 42 0WE C4 H12 SING N N 43 0WE C4 H13 SING N N 44 0WE C4 H14 SING N N 45 0WE C5 H15 SING N N 46 0WE C5 H16 SING N N 47 0WE C38 H17 SING N N 48 0WE C38 H18 SING N N 49 0WE C38 H19 SING N N 50 0WE C14 H20 SING N N 51 0WE C13 H21 SING N N 52 0WE C12 H22 SING N N 53 0WE C11 H23 SING N N 54 # 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 0WE SMILES ACDLabs 12.01 "O=C2Nc1ncc(cc1CC2)CCC(=O)N(C)Cc4oc3ccccc3c4C" 0WE InChI InChI 1.03 "InChI=1S/C22H23N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,24,26)" 0WE InChIKey InChI 1.03 WDNCPCMRTFYNIQ-UHFFFAOYSA-N 0WE SMILES_CANONICAL CACTVS 3.370 "CN(Cc1oc2ccccc2c1C)C(=O)CCc3cnc4NC(=O)CCc4c3" 0WE SMILES CACTVS 3.370 "CN(Cc1oc2ccccc2c1C)C(=O)CCc3cnc4NC(=O)CCc4c3" 0WE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c2ccccc2oc1CN(C)C(=O)CCc3cc4c(nc3)NC(=O)CC4" 0WE SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c2ccccc2oc1CN(C)C(=O)CCc3cc4c(nc3)NC(=O)CC4" # 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 0WE "SYSTEMATIC NAME" ACDLabs 12.01 "N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)propanamide" 0WE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxidanylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0WE "Create component" 2012-07-23 RCSB 0WE "Initial release" 2012-09-14 RCSB #