data_XXL # _chem_comp.id XXL _chem_comp.name "ethyl (3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 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 2015-01-29 _chem_comp.pdbx_modified_date 2015-10-02 _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 235.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XXL _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 5AG7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 XXL C C C 0 1 N N N 26.663 6.632 16.378 -1.953 -0.048 -0.063 C XXL 1 XXL N N N 0 1 N N N 26.669 4.209 16.011 0.361 -0.654 -0.471 N XXL 2 XXL O O O 0 1 N N N 25.874 7.505 16.003 -1.639 -0.029 1.103 O XXL 3 XXL CA CA C 0 1 N N N 26.086 5.301 16.839 -0.928 -0.388 -1.114 CA XXL 4 XXL CAA CAA C 0 1 N N N 29.753 8.221 15.328 -5.530 0.828 0.044 CAA XXL 5 XXL OAC OAC O 0 1 N N N 27.121 3.013 17.889 -0.077 -2.825 -0.281 OAC XXL 6 XXL CAD CAD C 0 1 Y N N 27.133 4.284 11.799 3.118 2.409 0.160 CAD XXL 7 XXL CAE CAE C 0 1 Y N N 26.174 5.108 12.389 1.805 2.718 -0.143 CAE XXL 8 XXL CAF CAF C 0 1 Y N N 27.925 3.450 12.586 3.517 1.089 0.260 CAF XXL 9 XXL CAG CAG C 0 1 Y N N 25.995 5.103 13.776 0.884 1.709 -0.354 CAG XXL 10 XXL CAH CAH C 0 1 N N N 28.568 7.281 15.098 -4.151 0.542 0.643 CAH XXL 11 XXL CAI CAI C 0 1 N N N 27.737 2.110 15.863 2.001 -2.152 0.618 CAI XXL 12 XXL OAK OAK O 0 1 N N N 28.034 6.811 16.368 -3.216 0.229 -0.423 OAK XXL 13 XXL OAL OAL O 0 1 N N N 28.531 2.604 14.763 2.980 -1.227 0.137 OAL XXL 14 XXL CAN CAN C 0 1 N N N 27.161 3.086 16.660 0.686 -1.905 -0.076 CAN XXL 15 XXL CAO CAO C 0 1 Y N N 27.762 3.433 13.982 2.603 0.073 0.046 CAO XXL 16 XXL CAP CAP C 0 1 Y N N 26.792 4.265 14.585 1.279 0.385 -0.260 CAP XXL 17 XXL HA HA H 0 1 N N N 26.337 5.136 17.897 -1.250 -1.274 -1.662 HA XXL 18 XXL HAA HAA H 0 1 N N N 24.993 5.311 16.719 -0.824 0.449 -1.805 HAA XXL 19 XXL HAAA HAAA H 0 0 N N N 30.142 8.565 14.358 -5.461 1.674 -0.639 HAAA XXL 20 XXL HAAB HAAB H 0 0 N N N 29.424 9.088 15.919 -5.879 -0.050 -0.499 HAAB XXL 21 XXL HAAC HAAC H 0 0 N N N 30.545 7.686 15.872 -6.232 1.063 0.845 HAAC XXL 22 XXL HAD HAD H 0 1 N N N 27.262 4.293 10.727 3.833 3.202 0.323 HAD XXL 23 XXL HAE HAE H 0 1 N N N 25.567 5.753 11.771 1.499 3.751 -0.220 HAE XXL 24 XXL HAF HAF H 0 1 N N N 28.666 2.815 12.122 4.543 0.851 0.497 HAF XXL 25 XXL HAG HAG H 0 1 N N N 25.248 5.739 14.227 -0.142 1.952 -0.590 HAG XXL 26 XXL HAH HAH H 0 1 N N N 27.780 7.820 14.551 -3.802 1.421 1.186 HAH XXL 27 XXL HAHA HAHA H 0 0 N N N 28.901 6.417 14.504 -4.220 -0.304 1.327 HAHA XXL 28 XXL HAI HAI H 0 1 N N N 26.929 1.489 15.448 2.334 -3.170 0.419 HAI XXL 29 XXL HAIA HAIA H 0 0 N N N 28.386 1.490 16.499 1.872 -2.016 1.692 HAIA XXL 30 # 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 XXL C O DOUB N N 1 XXL C CA SING N N 2 XXL C OAK SING N N 3 XXL N CA SING N N 4 XXL N CAN SING N N 5 XXL N CAP SING N N 6 XXL CAA CAH SING N N 7 XXL OAC CAN DOUB N N 8 XXL CAD CAE DOUB Y N 9 XXL CAD CAF SING Y N 10 XXL CAE CAG SING Y N 11 XXL CAF CAO DOUB Y N 12 XXL CAG CAP DOUB Y N 13 XXL CAH OAK SING N N 14 XXL CAI OAL SING N N 15 XXL CAI CAN SING N N 16 XXL OAL CAO SING N N 17 XXL CAO CAP SING Y N 18 XXL CA HA SING N N 19 XXL CA HAA SING N N 20 XXL CAA HAAA SING N N 21 XXL CAA HAAB SING N N 22 XXL CAA HAAC SING N N 23 XXL CAD HAD SING N N 24 XXL CAE HAE SING N N 25 XXL CAF HAF SING N N 26 XXL CAG HAG SING N N 27 XXL CAH HAH SING N N 28 XXL CAH HAHA SING N N 29 XXL CAI HAI SING N N 30 XXL CAI HAIA SING N N 31 # 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 XXL SMILES ACDLabs 12.01 "O=C(OCC)CN1c2c(OCC1=O)cccc2" XXL InChI InChI 1.03 "InChI=1S/C12H13NO4/c1-2-16-12(15)7-13-9-5-3-4-6-10(9)17-8-11(13)14/h3-6H,2,7-8H2,1H3" XXL InChIKey InChI 1.03 PNKJMWWGWBCNQL-UHFFFAOYSA-N XXL SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)CN1C(=O)COc2ccccc12" XXL SMILES CACTVS 3.385 "CCOC(=O)CN1C(=O)COc2ccccc12" XXL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOC(=O)CN1c2ccccc2OCC1=O" XXL SMILES "OpenEye OEToolkits" 1.7.6 "CCOC(=O)CN1c2ccccc2OCC1=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 XXL "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl (3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate" XXL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "ethyl 2-(3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XXL "Create component" 2015-01-29 EBI XXL "Initial release" 2015-10-07 RCSB #