data_A1LW6
# 
_chem_comp.id                                    A1LW6 
_chem_comp.name                                  "3-(4-chlorophenyl)-1-methyl-6-nitro-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H16 Cl 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                        469.831 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LW6 
_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        8XUE 
_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 
A1LW6 C10 C1  C  0  1 N N N N N N 3.933  -5.355 83.473 5.932  -0.704 -0.101 C10 A1LW6 1  
A1LW6 C13 C2  C  0  1 N N N N N N 6.317  -5.673 81.793 5.187  0.788  -2.443 C13 A1LW6 2  
A1LW6 C20 C3  C  0  1 N N N N N N -1.839 -2.829 84.989 -1.878 0.664  0.290  C20 A1LW6 3  
A1LW6 C24 C4  C  0  1 Y N N N N N -3.031 -1.307 86.430 -4.085 -0.149 -0.047 C24 A1LW6 4  
A1LW6 C26 C5  C  0  1 Y N N N N N -5.273 -0.466 86.642 -6.330 -0.354 0.770  C26 A1LW6 5  
A1LW6 C28 C6  C  0  1 Y N N N N N -4.032 -1.153 88.590 -5.907 0.764  -1.309 C28 A1LW6 6  
A1LW6 C01 C7  C  0  1 Y N N N N N 1.351  -2.509 83.346 1.340  -1.243 0.555  C01 A1LW6 7  
A1LW6 C02 C8  C  0  1 Y N N N N N 0.241  -2.226 84.114 -0.005 -0.948 0.406  C02 A1LW6 8  
A1LW6 C03 C9  C  0  1 Y N N N N N -0.758 -3.146 84.221 -0.437 0.390  0.454  C03 A1LW6 9  
A1LW6 C04 C10 C  0  1 Y N N N N N -0.654 -4.367 83.539 0.483  1.417  0.651  C04 A1LW6 10 
A1LW6 C05 C11 C  0  1 Y N N N N N 0.457  -4.650 82.755 1.820  1.118  0.800  C05 A1LW6 11 
A1LW6 C06 C12 C  0  1 Y N N N N N 1.459  -3.694 82.669 2.254  -0.210 0.752  C06 A1LW6 12 
A1LW6 C07 C13 C  0  1 N N N N N N 2.755  -3.804 81.877 3.693  -0.520 0.912  C07 A1LW6 13 
A1LW6 C08 C14 C  0  1 N N N N N N 3.916  -4.718 82.302 4.621  -0.300 -0.206 C08 A1LW6 14 
A1LW6 C11 C15 C  0  1 N N N N N N 5.089  -6.276 83.841 6.931  -0.497 -1.202 C11 A1LW6 15 
A1LW6 C12 C16 C  0  1 N N N N N N 5.786  -6.838 82.611 6.235  -0.327 -2.551 C12 A1LW6 16 
A1LW6 C14 C17 C  0  1 N N N N N N 5.097  -4.880 81.339 4.149  0.350  -1.434 C14 A1LW6 17 
A1LW6 C18 C18 C  0  1 N N N N N N -0.887 -0.758 85.496 -2.250 -1.643 0.068  C18 A1LW6 18 
A1LW6 C23 C19 C  0  1 N N N N N N 1.250  -0.092 84.619 -0.521 -3.347 0.154  C23 A1LW6 19 
A1LW6 C25 C20 C  0  1 Y N N N N N -4.184 -0.800 85.849 -4.978 -0.590 0.921  C25 A1LW6 20 
A1LW6 C27 C21 C  0  1 Y N N N N N -5.180 -0.649 88.010 -6.795 0.324  -0.344 C27 A1LW6 21 
A1LW6 C29 C22 C  0  1 Y N N N N N -2.950 -1.484 87.798 -4.554 0.530  -1.163 C29 A1LW6 22 
A1LW6 N17 N1  N  0  1 N N N N N N 0.179  -1.061 84.739 -0.948 -1.947 0.208  N17 A1LW6 23 
A1LW6 N19 N2  N  0  1 N N N N N N -1.895 -1.651 85.608 -2.711 -0.383 0.107  N19 A1LW6 24 
A1LW6 N31 N3  N  1  1 N N N N N N 0.523  -5.944 82.066 2.800  2.207  1.010  N31 A1LW6 25 
A1LW6 O09 O1  O  0  1 N N N N N N 2.858  -3.095 80.927 4.107  -0.957 1.969  O09 A1LW6 26 
A1LW6 O15 O2  O  0  1 N N N N N N 3.050  -5.023 84.511 6.334  -1.300 1.030  O15 A1LW6 27 
A1LW6 O16 O3  O  0  1 N N N N N N 5.075  -4.402 80.250 2.964  0.521  -1.636 O16 A1LW6 28 
A1LW6 O21 O4  O  0  1 N N N N N N -2.736 -3.595 85.116 -2.304 1.802  0.324  O21 A1LW6 29 
A1LW6 O22 O5  O  0  1 N N N N N N -0.932 0.289  86.049 -3.044 -2.548 -0.099 O22 A1LW6 30 
A1LW6 O32 O6  O  -1 1 N N N N N N 1.491  -6.297 81.474 3.990  1.955  1.056  O32 A1LW6 31 
A1LW6 O33 O7  O  0  1 N N N N N N -0.598 -6.797 82.116 2.415  3.356  1.135  O33 A1LW6 32 
A1LW6 CL1 CL1 CL 0  0 N N N N N N -6.546 -0.256 89.065 -8.495 0.620  -0.530 CL1 A1LW6 33 
A1LW6 H1  H1  H  0  1 N N N N N N 6.877  -6.043 80.922 5.660  1.709  -2.101 H1  A1LW6 34 
A1LW6 H2  H2  H  0  1 N N N N N N 6.974  -5.042 82.410 4.719  0.952  -3.414 H2  A1LW6 35 
A1LW6 H3  H3  H  0  1 N N N N N N -6.176 -0.071 86.200 -7.025 -0.697 1.522  H3  A1LW6 36 
A1LW6 H4  H4  H  0  1 N N N N N N -3.981 -1.288 89.660 -6.272 1.292  -2.178 H4  A1LW6 37 
A1LW6 H5  H5  H  0  1 N N N N N N 2.148  -1.784 83.278 1.678  -2.268 0.519  H5  A1LW6 38 
A1LW6 H6  H6  H  0  1 N N N N N N -1.447 -5.095 83.624 0.150  2.444  0.688  H6  A1LW6 39 
A1LW6 H7  H7  H  0  1 N N N N N N 4.700  -7.112 84.441 7.519  0.396  -0.988 H7  A1LW6 40 
A1LW6 H8  H8  H  0  1 N N N N N N 5.820  -5.708 84.435 7.595  -1.360 -1.249 H8  A1LW6 41 
A1LW6 H9  H9  H  0  1 N N N N N N 5.071  -7.419 82.011 5.744  -1.262 -2.822 H9  A1LW6 42 
A1LW6 H10 H10 H  0  1 N N N N N N 6.619  -7.487 82.919 6.968  -0.066 -3.315 H10 A1LW6 43 
A1LW6 H11 H11 H  0  1 N N N N N N 1.005  0.802  85.211 -0.619 -3.795 1.143  H11 A1LW6 44 
A1LW6 H12 H12 H  0  1 N N N N N N 2.186  -0.533 84.991 -1.146 -3.891 -0.554 H12 A1LW6 45 
A1LW6 H13 H13 H  0  1 N N N N N N 1.372  0.190  83.563 0.520  -3.397 -0.166 H13 A1LW6 46 
A1LW6 H14 H14 H  0  1 N N N N N N -4.234 -0.665 84.779 -4.615 -1.119 1.790  H14 A1LW6 47 
A1LW6 H15 H15 H  0  1 N N N N N N -2.049 -1.878 88.244 -3.861 0.874  -1.917 H15 A1LW6 48 
A1LW6 H16 H16 H  0  1 N N N N N N 3.215  -5.584 85.260 5.692  -1.353 1.751  H16 A1LW6 49 
# 
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 
A1LW6 O16 C14 DOUB N N 1  
A1LW6 O09 C07 DOUB N N 2  
A1LW6 C14 C13 SING N N 3  
A1LW6 C14 C08 SING N N 4  
A1LW6 O32 N31 SING N N 5  
A1LW6 C13 C12 SING N N 6  
A1LW6 C07 C08 SING N N 7  
A1LW6 C07 C06 SING N N 8  
A1LW6 N31 O33 DOUB N N 9  
A1LW6 N31 C05 SING N N 10 
A1LW6 C08 C10 DOUB N N 11 
A1LW6 C12 C11 SING N N 12 
A1LW6 C06 C05 DOUB Y N 13 
A1LW6 C06 C01 SING Y N 14 
A1LW6 C05 C04 SING Y N 15 
A1LW6 C01 C02 DOUB Y N 16 
A1LW6 C10 C11 SING N N 17 
A1LW6 C10 O15 SING N N 18 
A1LW6 C04 C03 DOUB Y N 19 
A1LW6 C02 C03 SING Y N 20 
A1LW6 C02 N17 SING N N 21 
A1LW6 C03 C20 SING N N 22 
A1LW6 C23 N17 SING N N 23 
A1LW6 N17 C18 SING N N 24 
A1LW6 C20 O21 DOUB N N 25 
A1LW6 C20 N19 SING N N 26 
A1LW6 C18 N19 SING N N 27 
A1LW6 C18 O22 DOUB N N 28 
A1LW6 N19 C24 SING N N 29 
A1LW6 C25 C24 DOUB Y N 30 
A1LW6 C25 C26 SING Y N 31 
A1LW6 C24 C29 SING Y N 32 
A1LW6 C26 C27 DOUB Y N 33 
A1LW6 C29 C28 DOUB Y N 34 
A1LW6 C27 C28 SING Y N 35 
A1LW6 C27 CL1 SING N N 36 
A1LW6 C13 H1  SING N N 37 
A1LW6 C13 H2  SING N N 38 
A1LW6 C26 H3  SING N N 39 
A1LW6 C28 H4  SING N N 40 
A1LW6 C01 H5  SING N N 41 
A1LW6 C04 H6  SING N N 42 
A1LW6 C11 H7  SING N N 43 
A1LW6 C11 H8  SING N N 44 
A1LW6 C12 H9  SING N N 45 
A1LW6 C12 H10 SING N N 46 
A1LW6 C23 H11 SING N N 47 
A1LW6 C23 H12 SING N N 48 
A1LW6 C23 H13 SING N N 49 
A1LW6 C25 H14 SING N N 50 
A1LW6 C29 H15 SING N N 51 
A1LW6 O15 H16 SING N N 52 
# 
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 
A1LW6 InChI            InChI                1.06  "InChI=1S/C22H16ClN3O7/c1-24-15-9-13(20(29)19-17(27)3-2-4-18(19)28)16(26(32)33)10-14(15)21(30)25(22(24)31)12-7-5-11(23)6-8-12/h5-10,27H,2-4H2,1H3" 
A1LW6 InChIKey         InChI                1.06  ZORAUUJNIZHGRH-UHFFFAOYSA-N                                                                                                                        
A1LW6 SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)N(C(=O)c2cc(c(cc12)C(=O)C3=C(O)CCCC3=O)[N+]([O-])=O)c4ccc(Cl)cc4"                                                                         
A1LW6 SMILES           CACTVS               3.385 "CN1C(=O)N(C(=O)c2cc(c(cc12)C(=O)C3=C(O)CCCC3=O)[N+]([O-])=O)c4ccc(Cl)cc4"                                                                         
A1LW6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2cc(c(cc2C(=O)N(C1=O)c3ccc(cc3)Cl)[N+](=O)[O-])C(=O)C4=C(CCCC4=O)O"                                                                           
A1LW6 SMILES           "OpenEye OEToolkits" 2.0.7 "CN1c2cc(c(cc2C(=O)N(C1=O)c3ccc(cc3)Cl)[N+](=O)[O-])C(=O)C4=C(CCCC4=O)O"                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1LW6 
_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        "3-(4-chlorophenyl)-1-methyl-6-nitro-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-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 
A1LW6 "Create component" 2024-01-25 PDBJ 
A1LW6 "Initial release"  2025-01-15 RCSB 
# 
