data_NVS # _chem_comp.id NVS _chem_comp.name "7-hydroxy-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,3-benzoxazin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-01 _chem_comp.pdbx_modified_date 2016-06-24 _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 271.268 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NVS _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 5HVT _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 NVS N8 N1 N 0 1 N N N 32.374 -27.557 -24.533 -0.119 -0.149 0.217 N8 NVS 1 NVS C9 C1 C 0 1 N N N 31.447 -27.400 -23.556 0.422 -1.364 0.059 C9 NVS 2 NVS O10 O1 O 0 1 N N N 31.462 -28.307 -22.524 1.731 -1.598 0.218 O10 NVS 3 NVS C11 C2 C 0 1 Y N N 32.574 -29.069 -22.270 2.595 -0.554 0.157 C11 NVS 4 NVS C12 C3 C 0 1 Y N N 33.507 -29.289 -23.245 2.141 0.746 0.325 C12 NVS 5 NVS C13 C4 C 0 1 N N N 33.306 -28.678 -24.625 0.682 1.015 0.578 C13 NVS 6 NVS O14 O2 O 0 1 N N N 30.579 -26.535 -23.571 -0.303 -2.292 -0.241 O14 NVS 7 NVS C21 C5 C 0 1 Y N N 32.726 -29.629 -21.000 3.942 -0.791 -0.075 C21 NVS 8 NVS C22 C6 C 0 1 Y N N 33.832 -30.418 -20.706 4.832 0.269 -0.139 C22 NVS 9 NVS C23 C7 C 0 1 Y N N 34.777 -30.663 -21.695 4.373 1.568 0.029 C23 NVS 10 NVS C24 C8 C 0 1 Y N N 34.609 -30.095 -22.956 3.031 1.803 0.260 C24 NVS 11 NVS O25 O3 O 0 1 N N N 33.962 -30.927 -19.442 6.151 0.038 -0.366 O25 NVS 12 NVS C1 C9 C 0 1 Y N N 32.396 -26.599 -25.557 -1.498 0.009 0.023 C1 NVS 13 NVS C2 C10 C 0 1 Y N N 31.289 -26.447 -26.387 -1.992 0.312 -1.238 C2 NVS 14 NVS C3 C11 C 0 1 Y N N 31.298 -25.504 -27.409 -3.351 0.468 -1.429 C3 NVS 15 NVS C4 C12 C 0 1 Y N N 32.417 -24.707 -27.614 -4.222 0.323 -0.359 C4 NVS 16 NVS C5 C13 C 0 1 Y N N 33.513 -24.847 -26.774 -3.730 0.021 0.902 C5 NVS 17 NVS C6 C14 C 0 1 Y N N 33.502 -25.798 -25.748 -2.372 -0.142 1.092 C6 NVS 18 NVS O7 O4 O 0 1 N N N 32.379 -23.780 -28.625 -5.560 0.477 -0.547 O7 NVS 19 NVS C8 C15 C 0 1 N N N 33.600 -23.258 -29.127 -6.399 0.314 0.599 C8 NVS 20 NVS H1 H1 H 0 1 N N N 32.898 -29.439 -25.306 0.364 1.871 -0.018 H1 NVS 21 NVS H2 H2 H 0 1 N N N 34.272 -28.320 -25.011 0.535 1.241 1.635 H2 NVS 22 NVS H3 H3 H 0 1 N N N 31.979 -29.448 -20.241 4.297 -1.803 -0.204 H3 NVS 23 NVS H4 H4 H 0 1 N N N 35.633 -31.288 -21.488 5.065 2.396 -0.021 H4 NVS 24 NVS H5 H5 H 0 1 N N N 35.345 -30.282 -23.724 2.676 2.814 0.392 H5 NVS 25 NVS H6 H6 H 0 1 N N N 33.223 -30.653 -18.912 6.395 0.034 -1.301 H6 NVS 26 NVS H7 H7 H 0 1 N N N 30.417 -27.066 -26.236 -1.314 0.425 -2.071 H7 NVS 27 NVS H8 H8 H 0 1 N N N 30.433 -25.391 -28.045 -3.736 0.703 -2.410 H8 NVS 28 NVS H9 H9 H 0 1 N N N 34.380 -24.218 -26.913 -4.409 -0.092 1.734 H9 NVS 29 NVS H10 H10 H 0 1 N N N 34.362 -25.905 -25.104 -1.988 -0.377 2.074 H10 NVS 30 NVS H11 H11 H 0 1 N N N 33.388 -22.533 -29.927 -6.123 1.046 1.358 H11 NVS 31 NVS H12 H12 H 0 1 N N N 34.146 -22.757 -28.314 -7.440 0.464 0.311 H12 NVS 32 NVS H13 H13 H 0 1 N N N 34.212 -24.079 -29.529 -6.274 -0.692 1.000 H13 NVS 33 # 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 NVS C8 O7 SING N N 1 NVS O7 C4 SING N N 2 NVS C4 C3 DOUB Y N 3 NVS C4 C5 SING Y N 4 NVS C3 C2 SING Y N 5 NVS C5 C6 DOUB Y N 6 NVS C2 C1 DOUB Y N 7 NVS C6 C1 SING Y N 8 NVS C1 N8 SING N N 9 NVS C13 N8 SING N N 10 NVS C13 C12 SING N N 11 NVS N8 C9 SING N N 12 NVS O14 C9 DOUB N N 13 NVS C9 O10 SING N N 14 NVS C12 C24 DOUB Y N 15 NVS C12 C11 SING Y N 16 NVS C24 C23 SING Y N 17 NVS O10 C11 SING N N 18 NVS C11 C21 DOUB Y N 19 NVS C23 C22 DOUB Y N 20 NVS C21 C22 SING Y N 21 NVS C22 O25 SING N N 22 NVS C13 H1 SING N N 23 NVS C13 H2 SING N N 24 NVS C21 H3 SING N N 25 NVS C23 H4 SING N N 26 NVS C24 H5 SING N N 27 NVS O25 H6 SING N N 28 NVS C2 H7 SING N N 29 NVS C3 H8 SING N N 30 NVS C5 H9 SING N N 31 NVS C6 H10 SING N N 32 NVS C8 H11 SING N N 33 NVS C8 H12 SING N N 34 NVS C8 H13 SING N N 35 # 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 NVS SMILES ACDLabs 12.01 "N2(C(Oc1cc(O)ccc1C2)=O)c3ccc(cc3)OC" NVS InChI InChI 1.03 "InChI=1S/C15H13NO4/c1-19-13-6-3-11(4-7-13)16-9-10-2-5-12(17)8-14(10)20-15(16)18/h2-8,17H,9H2,1H3" NVS InChIKey InChI 1.03 IBMJKJJMRYHRNQ-UHFFFAOYSA-N NVS SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)N2Cc3ccc(O)cc3OC2=O" NVS SMILES CACTVS 3.385 "COc1ccc(cc1)N2Cc3ccc(O)cc3OC2=O" NVS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "COc1ccc(cc1)N2Cc3ccc(cc3OC2=O)O" NVS SMILES "OpenEye OEToolkits" 2.0.4 "COc1ccc(cc1)N2Cc3ccc(cc3OC2=O)O" # 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 NVS "SYSTEMATIC NAME" ACDLabs 12.01 "7-hydroxy-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,3-benzoxazin-2-one" NVS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-(4-methoxyphenyl)-7-oxidanyl-4~{H}-1,3-benzoxazin-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 NVS "Create component" 2016-02-01 RCSB NVS "Initial release" 2016-06-29 RCSB #