data_A1LW7
# 
_chem_comp.id                                    A1LW7 
_chem_comp.name                                  "1-methyl-6-nitro-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-[2,2,2-tris(fluoranyl)ethyl]quinazoline-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H14 F3 N3 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-25 
_chem_comp.pdbx_modified_date                    2025-01-10 
_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                        441.315 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LW7 
_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        8XUG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1LW7 C10 C1  C 0  1 N N N N N N 4.531  -4.943 84.818 -5.170 -0.679 0.100  C10 A1LW7 1  
A1LW7 C13 C2  C 0  1 N N N N N N 4.295  -6.700 87.149 -4.143 -0.051 2.711  C13 A1LW7 2  
A1LW7 C20 C3  C 0  1 N N N N N N -2.251 -2.786 88.220 2.569  0.954  -0.571 C20 A1LW7 3  
A1LW7 C24 C4  C 0  1 N N N N N N -3.453 -1.346 89.753 4.895  0.248  -0.526 C24 A1LW7 4  
A1LW7 C28 C5  C 0  1 N N N N N N -4.392 -0.476 88.908 5.322  0.211  0.943  C28 A1LW7 5  
A1LW7 C01 C6  C 0  1 Y N N N N N 1.054  -2.502 86.784 -0.562 -1.078 -0.927 C01 A1LW7 6  
A1LW7 C02 C7  C 0  1 Y N N N N N -0.084 -2.229 87.522 0.775  -0.729 -0.826 C02 A1LW7 7  
A1LW7 C03 C8  C 0  1 Y N N N N N -1.145 -3.078 87.482 1.134  0.622  -0.675 C03 A1LW7 8  
A1LW7 C04 C9  C 0  1 Y N N N N N -1.075 -4.231 86.698 0.152  1.609  -0.625 C04 A1LW7 9  
A1LW7 C05 C10 C 0  1 Y N N N N N 0.052  -4.508 85.945 -1.176 1.256  -0.726 C05 A1LW7 10 
A1LW7 C06 C11 C 0  1 Y N N N N N 1.129  -3.633 86.013 -1.539 -0.085 -0.877 C06 A1LW7 11 
A1LW7 C07 C12 C 0  1 N N N N N N 2.428  -3.757 85.237 -2.969 -0.454 -0.985 C07 A1LW7 12 
A1LW7 C08 C13 C 0  1 N N N N N N 3.580  -4.646 85.688 -3.814 -0.478 0.217  C08 A1LW7 13 
A1LW7 C11 C14 C 0  1 N N N N N N 5.638  -5.944 85.157 -6.088 -0.703 1.287  C11 A1LW7 14 
A1LW7 C12 C15 C 0  1 N N N N N N 5.672  -6.320 86.635 -5.321 -1.024 2.569  C12 A1LW7 15 
A1LW7 C14 C16 C 0  1 N N N N N N 3.441  -5.451 86.984 -3.211 -0.289 1.541  C14 A1LW7 16 
A1LW7 C18 C17 C 0  1 N N N N N N -1.222 -0.844 88.986 3.071  -1.330 -0.772 C18 A1LW7 17 
A1LW7 C23 C18 C 0  1 N N N N N N 0.995  -0.220 88.301 1.427  -3.099 -1.029 C23 A1LW7 18 
A1LW7 F29 F1  F 0  1 N N N N N N -3.766 0.660  88.469 4.592  1.161  1.665  F29 A1LW7 19 
A1LW7 F30 F2  F 0  1 N N N N N N -5.460 -0.117 89.681 5.076  -1.062 1.468  F30 A1LW7 20 
A1LW7 F31 F3  F 0  1 N N N N N N -4.815 -1.184 87.814 6.687  0.500  1.039  F31 A1LW7 21 
A1LW7 N17 N1  N 0  1 N N N N N N -0.127 -1.132 88.258 1.779  -1.686 -0.871 N17 A1LW7 22 
A1LW7 N19 N2  N 0  1 N N N N N N -2.285 -1.682 88.963 3.465  -0.055 -0.627 N19 A1LW7 23 
A1LW7 N25 N3  N 1  1 N N N N N N 0.075  -5.734 85.150 -2.222 2.302  -0.674 N25 A1LW7 24 
A1LW7 O09 O1  O 0  1 N N N N N N 2.515  -3.094 84.253 -3.444 -0.735 -2.069 O09 A1LW7 25 
A1LW7 O15 O2  O 0  1 N N N N N N 4.604  -4.245 83.605 -5.693 -0.854 -1.122 O15 A1LW7 26 
A1LW7 O16 O3  O 0  1 N N N N N N 2.710  -5.115 87.854 -2.008 -0.322 1.694  O16 A1LW7 27 
A1LW7 O21 O4  O 0  1 N N N N N N -3.186 -3.516 88.208 2.935  2.106  -0.443 O21 A1LW7 28 
A1LW7 O22 O5  O 0  1 N N N N N N -1.231 0.143  89.644 3.919  -2.200 -0.816 O22 A1LW7 29 
A1LW7 O26 O6  O -1 1 N N N N N N 1.053  -6.049 84.577 -1.906 3.477  -0.617 O26 A1LW7 30 
A1LW7 O27 O7  O 0  1 N N N N N N -1.037 -6.596 85.104 -3.398 1.987  -0.689 O27 A1LW7 31 
A1LW7 H1  H1  H 0  1 N N N N N N 3.880  -7.530 86.559 -4.507 0.976  2.691  H1  A1LW7 32 
A1LW7 H2  H2  H 0  1 N N N N N N 4.347  -6.993 88.208 -3.618 -0.240 3.648  H2  A1LW7 33 
A1LW7 H3  H3  H 0  1 N N N N N N -3.144 -0.791 90.651 5.086  1.240  -0.935 H3  A1LW7 34 
A1LW7 H4  H4  H 0  1 N N N N N N -3.974 -2.268 90.053 5.464  -0.493 -1.088 H4  A1LW7 35 
A1LW7 H5  H5  H 0  1 N N N N N N 1.890  -1.819 86.816 -0.845 -2.113 -1.044 H5  A1LW7 36 
A1LW7 H6  H6  H 0  1 N N N N N N -1.911 -4.915 86.679 0.431  2.645  -0.508 H6  A1LW7 37 
A1LW7 H7  H7  H 0  1 N N N N N N 5.476  -6.858 84.567 -6.564 0.272  1.391  H7  A1LW7 38 
A1LW7 H8  H8  H 0  1 N N N N N N 6.607  -5.499 84.886 -6.856 -1.460 1.131  H8  A1LW7 39 
A1LW7 H9  H9  H 0  1 N N N N N N 6.351  -7.175 86.770 -4.945 -2.046 2.521  H9  A1LW7 40 
A1LW7 H10 H10 H 0  1 N N N N N N 6.044  -5.461 87.213 -5.985 -0.920 3.427  H10 A1LW7 41 
A1LW7 H11 H11 H 0  1 N N N N N N 0.758  0.623  88.967 1.465  -3.368 -2.084 H11 A1LW7 42 
A1LW7 H12 H12 H 0  1 N N N N N N 1.882  -0.748 88.680 2.133  -3.714 -0.471 H12 A1LW7 43 
A1LW7 H13 H13 H 0  1 N N N N N N 1.199  0.159  87.289 0.419  -3.267 -0.647 H13 A1LW7 44 
A1LW7 H14 H14 H 0  1 N N N N N N 3.865  -3.652 83.535 -5.094 -0.753 -1.874 H14 A1LW7 45 
# 
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 
A1LW7 O15 C10 SING N N 1  
A1LW7 O09 C07 DOUB N N 2  
A1LW7 O26 N25 SING N N 3  
A1LW7 C10 C11 SING N N 4  
A1LW7 C10 C08 DOUB N N 5  
A1LW7 O27 N25 DOUB N N 6  
A1LW7 N25 C05 SING N N 7  
A1LW7 C11 C12 SING N N 8  
A1LW7 C07 C08 SING N N 9  
A1LW7 C07 C06 SING N N 10 
A1LW7 C08 C14 SING N N 11 
A1LW7 C05 C06 DOUB Y N 12 
A1LW7 C05 C04 SING Y N 13 
A1LW7 C06 C01 SING Y N 14 
A1LW7 C12 C13 SING N N 15 
A1LW7 C04 C03 DOUB Y N 16 
A1LW7 C01 C02 DOUB Y N 17 
A1LW7 C14 C13 SING N N 18 
A1LW7 C14 O16 DOUB N N 19 
A1LW7 C03 C02 SING Y N 20 
A1LW7 C03 C20 SING N N 21 
A1LW7 C02 N17 SING N N 22 
A1LW7 F31 C28 SING N N 23 
A1LW7 O21 C20 DOUB N N 24 
A1LW7 C20 N19 SING N N 25 
A1LW7 N17 C23 SING N N 26 
A1LW7 N17 C18 SING N N 27 
A1LW7 F29 C28 SING N N 28 
A1LW7 C28 F30 SING N N 29 
A1LW7 C28 C24 SING N N 30 
A1LW7 N19 C18 SING N N 31 
A1LW7 N19 C24 SING N N 32 
A1LW7 C18 O22 DOUB N N 33 
A1LW7 C13 H1  SING N N 34 
A1LW7 C13 H2  SING N N 35 
A1LW7 C24 H3  SING N N 36 
A1LW7 C24 H4  SING N N 37 
A1LW7 C01 H5  SING N N 38 
A1LW7 C04 H6  SING N N 39 
A1LW7 C11 H7  SING N N 40 
A1LW7 C11 H8  SING N N 41 
A1LW7 C12 H9  SING N N 42 
A1LW7 C12 H10 SING N N 43 
A1LW7 C23 H11 SING N N 44 
A1LW7 C23 H12 SING N N 45 
A1LW7 C23 H13 SING N N 46 
A1LW7 O15 H14 SING N N 47 
# 
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 
A1LW7 InChI            InChI                1.06  "InChI=1S/C18H14F3N3O7/c1-22-10-5-8(15(27)14-12(25)3-2-4-13(14)26)11(24(30)31)6-9(10)16(28)23(17(22)29)7-18(19,20)21/h5-6,25H,2-4,7H2,1H3" 
A1LW7 InChIKey         InChI                1.06  ZFGHZLLDLQYOBM-UHFFFAOYSA-N                                                                                                                
A1LW7 SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)N(CC(F)(F)F)C(=O)c2cc(c(cc12)C(=O)C3=C(O)CCCC3=O)[N+]([O-])=O"                                                                    
A1LW7 SMILES           CACTVS               3.385 "CN1C(=O)N(CC(F)(F)F)C(=O)c2cc(c(cc12)C(=O)C3=C(O)CCCC3=O)[N+]([O-])=O"                                                                    
A1LW7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2cc(c(cc2C(=O)N(C1=O)CC(F)(F)F)[N+](=O)[O-])C(=O)C3=C(CCCC3=O)O"                                                                      
A1LW7 SMILES           "OpenEye OEToolkits" 2.0.7 "CN1c2cc(c(cc2C(=O)N(C1=O)CC(F)(F)F)[N+](=O)[O-])C(=O)C3=C(CCCC3=O)O"                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1LW7 
_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        "1-methyl-6-nitro-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-[2,2,2-tris(fluoranyl)ethyl]quinazoline-2,4-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 
A1LW7 "Create component" 2024-01-25 PDBJ 
A1LW7 "Initial release"  2025-01-15 RCSB 
# 
