data_9UG # _chem_comp.id 9UG _chem_comp.name "(2R)-N,2,7-trimethyl-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 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 2017-06-09 _chem_comp.pdbx_modified_date 2018-03-02 _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 220.268 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9UG _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 5W0Q _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 9UG C4 C1 C 0 1 Y N N 11.535 24.912 -5.437 -0.826 1.585 0.161 C4 9UG 1 9UG C5 C2 C 0 1 Y N N 12.916 25.000 -5.542 -0.381 0.273 0.127 C5 9UG 2 9UG C6 C3 C 0 1 Y N N 13.700 25.150 -4.402 -1.293 -0.773 0.015 C6 9UG 3 9UG C7 C4 C 0 1 Y N N 13.096 25.190 -3.156 -2.648 -0.492 -0.068 C7 9UG 4 9UG C9 C5 C 0 1 N N R 15.704 25.455 -5.763 0.492 -2.313 -0.362 C9 9UG 5 9UG C10 C6 C 0 1 N N N 14.708 25.946 -6.829 1.395 -1.398 0.476 C10 9UG 6 9UG C12 C7 C 0 1 N N N 13.383 24.124 -7.790 1.915 0.963 0.034 C12 9UG 7 9UG C3 C8 C 0 1 Y N N 10.940 24.951 -4.188 -2.179 1.855 0.079 C3 9UG 8 9UG C1 C9 C 0 1 N N N 11.076 25.137 -1.694 -4.561 1.120 -0.126 C1 9UG 9 9UG C15 C10 C 0 1 N N N 12.186 22.298 -8.869 4.221 1.689 -0.266 C15 9UG 10 9UG C16 C11 C 0 1 N N N 16.847 26.462 -5.617 0.836 -3.776 -0.076 C16 9UG 11 9UG C2 C12 C 0 1 Y N N 11.723 25.090 -3.055 -3.087 0.819 -0.036 C2 9UG 12 9UG N11 N1 N 0 1 N N N 13.611 24.976 -6.764 0.995 -0.007 0.204 N11 9UG 13 9UG N14 N2 N 0 1 N N N 12.399 23.205 -7.739 3.227 0.655 0.030 N14 9UG 14 9UG O13 O1 O 0 1 N N N 14.086 24.198 -8.784 1.561 2.117 -0.116 O13 9UG 15 9UG O8 O2 O 0 1 N N N 15.058 25.252 -4.491 -0.871 -2.064 -0.010 O8 9UG 16 9UG H1 H1 H 0 1 N N N 10.928 24.814 -6.325 -0.117 2.394 0.255 H1 9UG 17 9UG H2 H2 H 0 1 N N N 13.698 25.299 -2.266 -3.362 -1.297 -0.159 H2 9UG 18 9UG H3 H3 H 0 1 N N N 16.130 24.502 -6.110 0.639 -2.104 -1.422 H3 9UG 19 9UG H4 H4 H 0 1 N N N 15.171 25.946 -7.827 1.266 -1.620 1.535 H4 9UG 20 9UG H5 H5 H 0 1 N N N 14.349 26.958 -6.592 2.437 -1.545 0.191 H5 9UG 21 9UG H6 H6 H 0 1 N N N 9.867 24.873 -4.098 -2.528 2.877 0.109 H6 9UG 22 9UG H7 H7 H 0 1 N N N 10.998 24.117 -1.289 -4.989 1.142 0.876 H7 9UG 23 9UG H8 H8 H 0 1 N N N 11.687 25.753 -1.019 -4.706 2.088 -0.605 H8 9UG 24 9UG H9 H9 H 0 1 N N N 10.071 25.575 -1.781 -5.054 0.346 -0.715 H9 9UG 25 9UG H10 H10 H 0 1 N N N 11.345 21.624 -8.646 5.220 1.255 -0.222 H10 9UG 26 9UG H11 H11 H 0 1 N N N 11.957 22.884 -9.771 4.043 2.090 -1.263 H11 9UG 27 9UG H12 H12 H 0 1 N N N 13.096 21.704 -9.039 4.141 2.491 0.468 H12 9UG 28 9UG H13 H13 H 0 1 N N N 17.555 26.106 -4.854 0.186 -4.424 -0.663 H13 9UG 29 9UG H14 H14 H 0 1 N N N 17.368 26.567 -6.580 1.875 -3.964 -0.345 H14 9UG 30 9UG H15 H15 H 0 1 N N N 16.440 27.437 -5.312 0.693 -3.982 0.985 H15 9UG 31 9UG H16 H16 H 0 1 N N N 11.814 23.142 -6.930 3.512 -0.252 0.224 H16 9UG 32 # 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 9UG C15 N14 SING N N 1 9UG O13 C12 DOUB N N 2 9UG C12 N14 SING N N 3 9UG C12 N11 SING N N 4 9UG C10 N11 SING N N 5 9UG C10 C9 SING N N 6 9UG N11 C5 SING N N 7 9UG C9 C16 SING N N 8 9UG C9 O8 SING N N 9 9UG C5 C4 DOUB Y N 10 9UG C5 C6 SING Y N 11 9UG C4 C3 SING Y N 12 9UG O8 C6 SING N N 13 9UG C6 C7 DOUB Y N 14 9UG C3 C2 DOUB Y N 15 9UG C7 C2 SING Y N 16 9UG C2 C1 SING N N 17 9UG C4 H1 SING N N 18 9UG C7 H2 SING N N 19 9UG C9 H3 SING N N 20 9UG C10 H4 SING N N 21 9UG C10 H5 SING N N 22 9UG C3 H6 SING N N 23 9UG C1 H7 SING N N 24 9UG C1 H8 SING N N 25 9UG C1 H9 SING N N 26 9UG C15 H10 SING N N 27 9UG C15 H11 SING N N 28 9UG C15 H12 SING N N 29 9UG C16 H13 SING N N 30 9UG C16 H14 SING N N 31 9UG C16 H15 SING N N 32 9UG N14 H16 SING N N 33 # 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 9UG SMILES ACDLabs 12.01 "c1cc(cc2c1N(CC(C)O2)C(NC)=O)C" 9UG InChI InChI 1.03 "InChI=1S/C12H16N2O2/c1-8-4-5-10-11(6-8)16-9(2)7-14(10)12(15)13-3/h4-6,9H,7H2,1-3H3,(H,13,15)/t9-/m1/s1" 9UG InChIKey InChI 1.03 FWSAWLIRIYMUOD-SECBINFHSA-N 9UG SMILES_CANONICAL CACTVS 3.385 "CNC(=O)N1C[C@@H](C)Oc2cc(C)ccc12" 9UG SMILES CACTVS 3.385 "CNC(=O)N1C[CH](C)Oc2cc(C)ccc12" 9UG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(c1)O[C@@H](CN2C(=O)NC)C" 9UG SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(c1)OC(CN2C(=O)NC)C" # 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 9UG "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-N,2,7-trimethyl-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide" 9UG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-~{N},2,7-trimethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9UG "Create component" 2017-06-09 RCSB 9UG "Initial release" 2018-03-07 RCSB #