data_UF3
# 
_chem_comp.id                                    UF3 
_chem_comp.name                                  "9-chloranyl-1,4-dihydropyrazino[2,3-c]quinoline-2,3-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H6 Cl N3 O2" 
_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                        247.637 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UF3 
_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        8CF0 
_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 
UF3 C1  C1  C  0 1 Y N N N N N 4.845 19.843 24.600 -3.354 0.932  -0.000 C1  UF3 1  
UF3 C10 C2  C  0 1 N N N N N N 8.377 16.521 29.712 3.484  -0.304 0.001  C10 UF3 2  
UF3 C11 C3  C  0 1 N N N N N N 7.654 15.695 28.665 2.539  -1.457 -0.000 C11 UF3 3  
UF3 C2  C4  C  0 1 Y N N N N N 5.521 20.520 25.572 -2.464 1.962  -0.000 C2  UF3 4  
UF3 C3  C5  C  0 1 Y N N N N N 6.214 19.818 26.573 -1.085 1.693  -0.000 C3  UF3 5  
UF3 C4  C6  C  0 1 Y N N N N N 6.213 18.404 26.576 -0.648 0.346  0.000  C4  UF3 6  
UF3 C5  C7  C  0 1 Y N N N N N 5.507 17.732 25.565 -1.590 -0.691 -0.000 C5  UF3 7  
UF3 C6  C8  C  0 1 Y N N N N N 4.843 18.442 24.607 -2.921 -0.392 0.000  C6  UF3 8  
UF3 C7  C9  C  0 1 Y N N N N N 6.931 17.728 27.616 0.741  0.079  0.000  C7  UF3 9  
UF3 C8  C10 C  0 1 Y N N N N N 7.600 18.501 28.576 1.616  1.159  0.000  C8  UF3 10 
UF3 C9  C11 C  0 1 Y N N N N N 7.547 19.904 28.492 1.101  2.460  -0.000 C9  UF3 11 
UF3 N1  N1  N  0 1 Y N N N N N 6.894 20.546 27.550 -0.190 2.688  -0.001 N1  UF3 12 
UF3 N2  N2  N  0 1 N N N N N N 8.305 17.861 29.597 2.991  0.952  0.001  N2  UF3 13 
UF3 N3  N3  N  0 1 N N N N N N 6.979 16.352 27.686 1.211  -1.219 0.000  N3  UF3 14 
UF3 O1  O1  O  0 1 N N N N N N 7.685 14.466 28.707 2.959  -2.597 -0.002 O1  UF3 15 
UF3 O2  O2  O  0 1 N N N N N N 8.992 15.955 30.616 4.684  -0.493 0.001  O2  UF3 16 
UF3 CL1 CL1 CL 0 0 N N N N N N 3.973 17.597 23.359 -4.089 -1.677 0.000  CL1 UF3 17 
UF3 H1  H1  H  0 1 N N N N N N 4.315 20.383 23.830 -4.413 1.145  0.004  H1  UF3 18 
UF3 H2  H2  H  0 1 N N N N N N 5.524 21.600 25.572 -2.816 2.983  -0.001 H2  UF3 19 
UF3 H3  H3  H  0 1 N N N N N N 5.489 16.652 25.546 -1.265 -1.721 -0.000 H3  UF3 20 
UF3 H4  H4  H  0 1 N N N N N N 8.069 20.483 29.239 1.783  3.297  -0.001 H4  UF3 21 
UF3 H5  H5  H  0 1 N N N N N N 8.779 18.424 30.275 3.596  1.710  0.001  H5  UF3 22 
UF3 H6  H6  H  0 1 N N N N N N 6.499 15.818 26.990 0.585  -1.961 -0.000 H6  UF3 23 
# 
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 
UF3 CL1 C6  SING N N 1  
UF3 C1  C6  DOUB Y N 2  
UF3 C1  C2  SING Y N 3  
UF3 C6  C5  SING Y N 4  
UF3 C5  C4  DOUB Y N 5  
UF3 C2  C3  DOUB Y N 6  
UF3 C3  C4  SING Y N 7  
UF3 C3  N1  SING Y N 8  
UF3 C4  C7  SING Y N 9  
UF3 N1  C9  DOUB Y N 10 
UF3 C7  N3  SING N N 11 
UF3 C7  C8  DOUB Y N 12 
UF3 N3  C11 SING N N 13 
UF3 C9  C8  SING Y N 14 
UF3 C8  N2  SING N N 15 
UF3 C11 O1  DOUB N N 16 
UF3 C11 C10 SING N N 17 
UF3 N2  C10 SING N N 18 
UF3 C10 O2  DOUB N N 19 
UF3 C1  H1  SING N N 20 
UF3 C2  H2  SING N N 21 
UF3 C5  H3  SING N N 22 
UF3 C9  H4  SING N N 23 
UF3 N2  H5  SING N N 24 
UF3 N3  H6  SING N N 25 
# 
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 
UF3 InChI            InChI                1.06  "InChI=1S/C11H6ClN3O2/c12-5-1-2-7-6(3-5)9-8(4-13-7)14-10(16)11(17)15-9/h1-4H,(H,14,16)(H,15,17)" 
UF3 InChIKey         InChI                1.06  LKHRQOBJACQEBJ-UHFFFAOYSA-N                                                                      
UF3 SMILES_CANONICAL CACTVS               3.385 "Clc1ccc2ncc3NC(=O)C(=O)Nc3c2c1"                                                                 
UF3 SMILES           CACTVS               3.385 "Clc1ccc2ncc3NC(=O)C(=O)Nc3c2c1"                                                                 
UF3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Cl)c3c(cn2)NC(=O)C(=O)N3"                                                             
UF3 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Cl)c3c(cn2)NC(=O)C(=O)N3"                                                             
# 
_pdbx_chem_comp_identifier.comp_id           UF3 
_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        "9-chloranyl-1,4-dihydropyrazino[2,3-c]quinoline-2,3-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 
UF3 "Create component" 2023-02-03 PDBE 
UF3 "Initial release"  2024-02-21 RCSB 
# 
