data_UFI
# 
_chem_comp.id                                    UFI 
_chem_comp.name                                  "6-methoxy-2-oxidanyl-benzo[de]isoquinoline-1,3-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H9 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-03 
_chem_comp.pdbx_modified_date                    2024-02-16 
_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                        243.215 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UFI 
_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        8CEW 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
UFI C1  C1  C 0 1 N N N N N N 11.054 21.206 24.465 -4.760 0.970  -0.001 C1  UFI 1  
UFI C10 C2  C 0 1 Y N N N N N 8.994  16.041 24.638 -0.745 -2.990 0.000  C10 UFI 2  
UFI C11 C3  C 0 1 Y N N N N N 9.561  17.282 24.576 -1.767 -2.068 -0.000 C11 UFI 3  
UFI C12 C4  C 0 1 Y N N N N N 9.907  17.980 25.757 -1.472 -0.696 0.001  C12 UFI 4  
UFI C13 C5  C 0 1 Y N N N N N 9.656  17.364 26.997 -0.124 -0.286 0.001  C13 UFI 5  
UFI C2  C6  C 0 1 Y N N N N N 10.501 19.277 25.745 -2.486 0.288  0.000  C2  UFI 6  
UFI C3  C7  C 0 1 Y N N N N N 10.807 19.907 26.928 -2.142 1.629  0.000  C3  UFI 7  
UFI C4  C8  C 0 1 Y N N N N N 10.553 19.279 28.157 -0.818 2.033  0.001  C4  UFI 8  
UFI C5  C9  C 0 1 Y N N N N N 9.985  18.025 28.193 0.204  1.090  0.001  C5  UFI 9  
UFI C6  C10 C 0 1 N N N N N N 9.708  17.364 29.480 1.619  1.477  0.001  C6  UFI 10 
UFI C7  C11 C 0 1 N N N N N N 8.810  15.460 28.349 2.307  -0.780 -0.000 C7  UFI 11 
UFI C8  C12 C 0 1 Y N N N N N 9.074  16.086 27.043 0.913  -1.246 0.000  C8  UFI 12 
UFI C9  C13 C 0 1 Y N N N N N 8.745  15.434 25.878 0.586  -2.595 -0.001 C9  UFI 13 
UFI N1  N1  N 0 1 N N N N N N 9.077  16.156 29.486 2.583  0.538  -0.000 N1  UFI 14 
UFI O1  O1  O 0 1 N N N N N N 10.708 19.821 24.508 -3.790 -0.080 -0.001 O1  UFI 15 
UFI O2  O2  O 0 1 N N N N N N 8.329  14.343 28.420 3.216  -1.589 -0.001 O2  UFI 16 
UFI O3  O3  O 0 1 N N N N N N 8.699  15.615 30.694 3.938  0.951  -0.001 O3  UFI 17 
UFI O4  O4  O 0 1 N N N N N N 10.006 17.899 30.536 1.923  2.655  0.000  O4  UFI 18 
UFI H1  H1  H 0 1 N N N N N N 11.192 21.518 23.419 -4.628 1.585  -0.891 H1  UFI 19 
UFI H2  H2  H 0 1 N N N N N N 10.248 21.800 24.921 -5.761 0.539  -0.002 H2  UFI 20 
UFI H3  H3  H 0 1 N N N N N N 11.988 21.368 25.022 -4.629 1.585  0.889  H3  UFI 21 
UFI H4  H4  H 0 1 N N N N N N 8.736  15.523 23.726 -0.984 -4.044 0.005  H4  UFI 22 
UFI H5  H5  H 0 1 N N N N N N 9.747  17.736 23.614 -2.794 -2.400 -0.000 H5  UFI 23 
UFI H6  H6  H 0 1 N N N N N N 11.247 20.893 26.911 -2.923 2.375  -0.000 H6  UFI 24 
UFI H7  H7  H 0 1 N N N N N N 10.804 19.782 29.079 -0.578 3.086  0.001  H7  UFI 25 
UFI H8  H8  H 0 1 N N N N N N 8.294  14.453 25.918 1.369  -3.339 0.005  H8  UFI 26 
UFI H9  H9  H 0 1 N N N N N N 8.310  14.760 30.551 4.572  0.220  -0.001 H9  UFI 27 
# 
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 
UFI C1  O1  SING N N 1  
UFI O1  C2  SING N N 2  
UFI C11 C10 DOUB Y N 3  
UFI C11 C12 SING Y N 4  
UFI C10 C9  SING Y N 5  
UFI C2  C12 DOUB Y N 6  
UFI C2  C3  SING Y N 7  
UFI C12 C13 SING Y N 8  
UFI C9  C8  DOUB Y N 9  
UFI C3  C4  DOUB Y N 10 
UFI C13 C8  SING Y N 11 
UFI C13 C5  DOUB Y N 12 
UFI C8  C7  SING N N 13 
UFI C4  C5  SING Y N 14 
UFI C5  C6  SING N N 15 
UFI C7  O2  DOUB N N 16 
UFI C7  N1  SING N N 17 
UFI C6  N1  SING N N 18 
UFI C6  O4  DOUB N N 19 
UFI N1  O3  SING N N 20 
UFI C1  H1  SING N N 21 
UFI C1  H2  SING N N 22 
UFI C1  H3  SING N N 23 
UFI C10 H4  SING N N 24 
UFI C11 H5  SING N N 25 
UFI C3  H6  SING N N 26 
UFI C4  H7  SING N N 27 
UFI C9  H8  SING N N 28 
UFI O3  H9  SING N N 29 
# 
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 
UFI InChI            InChI                1.06  "InChI=1S/C13H9NO4/c1-18-10-6-5-9-11-7(10)3-2-4-8(11)12(15)14(17)13(9)16/h2-6,17H,1H3" 
UFI InChIKey         InChI                1.06  JNZJPCRGQNFNFC-UHFFFAOYSA-N                                                            
UFI SMILES_CANONICAL CACTVS               3.385 "COc1ccc2C(=O)N(O)C(=O)c3cccc1c23"                                                     
UFI SMILES           CACTVS               3.385 "COc1ccc2C(=O)N(O)C(=O)c3cccc1c23"                                                     
UFI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc2c3c1cccc3C(=O)N(C2=O)O"                                                       
UFI SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc2c3c1cccc3C(=O)N(C2=O)O"                                                       
# 
_pdbx_chem_comp_identifier.comp_id           UFI 
_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        "6-methoxy-2-oxidanyl-benzo[de]isoquinoline-1,3-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UFI "Create component" 2023-02-03 PDBE 
UFI "Initial release"  2024-02-21 RCSB 
# 
