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 
# 
