data_NVK # _chem_comp.id NVK _chem_comp.name "1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H13 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-16 _chem_comp.pdbx_modified_date 2019-12-27 _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 319.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NVK _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 6TQ7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 NVK C1 C1 C 0 1 N N N 36.362 -25.647 -18.023 7.950 -0.057 -0.259 C1 NVK 1 NVK C10 C2 C 0 1 Y N N 36.779 -36.448 -17.167 -2.706 0.179 -0.399 C10 NVK 2 NVK C11 C3 C 0 1 Y N N 36.432 -37.367 -16.130 -3.987 -0.321 -0.060 C11 NVK 3 NVK C12 C4 C 0 1 Y N N 36.701 -38.739 -16.313 -5.073 0.584 0.004 C12 NVK 4 NVK C13 C5 C 0 1 Y N N 37.592 -38.321 -18.391 -3.701 2.357 -0.559 C13 NVK 5 NVK C14 C6 C 0 1 Y N N 37.365 -36.941 -18.302 -2.583 1.536 -0.644 C14 NVK 6 NVK C15 C7 C 0 1 Y N N 36.362 -39.651 -15.296 -6.348 0.087 0.340 C15 NVK 7 NVK C16 C8 C 0 1 Y N N 35.783 -39.183 -14.165 -6.476 -1.250 0.589 C16 NVK 8 NVK C17 C9 C 0 1 Y N N 35.542 -37.802 -14.047 -5.362 -2.083 0.507 C17 NVK 9 NVK C2 C10 C 0 1 Y N N 36.518 -27.106 -18.194 6.455 -0.046 -0.070 C2 NVK 10 NVK C3 C11 C 0 1 Y N N 36.943 -29.081 -18.932 4.482 0.475 0.649 C3 NVK 11 NVK C4 C12 C 0 1 Y N N 36.418 -29.222 -17.666 4.345 -0.555 -0.294 C4 NVK 12 NVK C5 C13 C 0 1 Y N N 36.241 -30.448 -17.076 3.085 -1.046 -0.600 C5 NVK 13 NVK C6 C14 C 0 1 Y N N 36.611 -31.568 -17.805 1.971 -0.515 0.029 C6 NVK 14 NVK C7 C15 C 0 1 Y N N 37.146 -31.441 -19.090 2.112 0.508 0.965 C7 NVK 15 NVK C8 C16 C 0 1 Y N N 37.314 -30.202 -19.660 3.349 0.999 1.273 C8 NVK 16 NVK C9 C17 C 0 1 N N N 36.760 -34.049 -17.771 -0.363 -0.175 -0.289 C9 NVK 17 NVK N1 N1 N 0 1 Y N N 36.991 -27.709 -19.235 5.814 0.743 0.738 N1 NVK 18 NVK N2 N2 N 0 1 N N N 36.440 -32.835 -17.218 0.697 -1.007 -0.278 N2 NVK 19 NVK N3 N3 N 0 1 N N N 36.494 -35.100 -16.942 -1.604 -0.666 -0.476 N3 NVK 20 NVK N4 N4 N 0 1 Y N N 37.289 -39.208 -17.465 -4.884 1.882 -0.250 N4 NVK 21 NVK N5 N5 N 0 1 Y N N 35.845 -36.918 -14.975 -4.177 -1.616 0.194 N5 NVK 22 NVK O1 O1 O 0 1 Y N N 36.142 -27.952 -17.185 5.594 -0.848 -0.718 O1 NVK 23 NVK O2 O2 O 0 1 N N N 37.241 -34.187 -18.888 -0.200 1.019 -0.129 O2 NVK 24 NVK H3 H1 H 0 1 N N N 36.714 -25.131 -18.929 8.221 0.641 -1.051 H3 NVK 25 NVK H1 H2 H 0 1 N N N 35.301 -25.409 -17.854 8.435 0.243 0.670 H1 NVK 26 NVK H2 H3 H 0 1 N N N 36.955 -25.314 -17.158 8.275 -1.061 -0.531 H2 NVK 27 NVK H9 H4 H 0 1 N N N 38.054 -38.689 -19.295 -3.592 3.414 -0.752 H9 NVK 28 NVK H10 H5 H 0 1 N N N 37.646 -36.282 -19.110 -1.621 1.955 -0.901 H10 NVK 29 NVK H11 H6 H 0 1 N N N 36.560 -40.706 -15.416 -7.202 0.746 0.400 H11 NVK 30 NVK H12 H7 H 0 1 N N N 35.511 -39.858 -13.367 -7.440 -1.661 0.850 H12 NVK 31 NVK H13 H8 H 0 1 N N N 35.080 -37.444 -13.139 -5.477 -3.138 0.707 H13 NVK 32 NVK H4 H9 H 0 1 N N N 35.829 -30.537 -16.082 2.973 -1.838 -1.325 H4 NVK 33 NVK H5 H10 H 0 1 N N N 37.430 -32.326 -19.641 1.237 0.915 1.449 H5 NVK 34 NVK H6 H11 H 0 1 N N N 37.726 -30.103 -20.653 3.449 1.792 2.000 H6 NVK 35 NVK H7 H12 H 0 1 N N N 36.043 -32.853 -16.300 0.577 -1.948 -0.482 H7 NVK 36 NVK H8 H13 H 0 1 N N N 36.045 -34.880 -16.076 -1.729 -1.609 -0.666 H8 NVK 37 # # 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 NVK C8 C7 DOUB Y N 1 NVK C8 C3 SING Y N 2 NVK N1 C3 SING Y N 3 NVK N1 C2 DOUB Y N 4 NVK C7 C6 SING Y N 5 NVK C3 C4 DOUB Y N 6 NVK O2 C9 DOUB N N 7 NVK C13 C14 DOUB Y N 8 NVK C13 N4 SING Y N 9 NVK C14 C10 SING Y N 10 NVK C2 C1 SING N N 11 NVK C2 O1 SING Y N 12 NVK C6 N2 SING N N 13 NVK C6 C5 DOUB Y N 14 NVK C9 N2 SING N N 15 NVK C9 N3 SING N N 16 NVK C4 O1 SING Y N 17 NVK C4 C5 SING Y N 18 NVK N4 C12 DOUB Y N 19 NVK C10 N3 SING N N 20 NVK C10 C11 DOUB Y N 21 NVK C12 C11 SING Y N 22 NVK C12 C15 SING Y N 23 NVK C11 N5 SING Y N 24 NVK C15 C16 DOUB Y N 25 NVK N5 C17 DOUB Y N 26 NVK C16 C17 SING Y N 27 NVK C1 H3 SING N N 28 NVK C1 H1 SING N N 29 NVK C1 H2 SING N N 30 NVK C13 H9 SING N N 31 NVK C14 H10 SING N N 32 NVK C15 H11 SING N N 33 NVK C16 H12 SING N N 34 NVK C17 H13 SING N N 35 NVK C5 H4 SING N N 36 NVK C7 H5 SING N N 37 NVK C8 H6 SING N N 38 NVK N2 H7 SING N N 39 NVK N3 H8 SING N N 40 # # 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 NVK InChI InChI 1.03 "InChI=1S/C17H13N5O2/c1-10-20-12-5-4-11(9-15(12)24-10)21-17(23)22-14-6-8-18-13-3-2-7-19-16(13)14/h2-9H,1H3,(H2,18,21,22,23)" NVK InChIKey InChI 1.03 AKMNUCBQGHFICM-UHFFFAOYSA-N NVK SMILES_CANONICAL CACTVS 3.385 "Cc1oc2cc(NC(=O)Nc3ccnc4cccnc34)ccc2n1" NVK SMILES CACTVS 3.385 "Cc1oc2cc(NC(=O)Nc3ccnc4cccnc34)ccc2n1" NVK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nc2ccc(cc2o1)NC(=O)Nc3ccnc4c3nccc4" NVK SMILES "OpenEye OEToolkits" 2.0.7 "Cc1nc2ccc(cc2o1)NC(=O)Nc3ccnc4c3nccc4" # _pdbx_chem_comp_identifier.comp_id NVK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NVK "Create component" 2019-12-16 PDBE NVK "Initial release" 2020-01-01 RCSB ##