data_A1D5K
# 
_chem_comp.id                                    A1D5K 
_chem_comp.name                                  "2-[(3-chlorophenyl)methyl]-4-oxidanylidene-3~{H}-quinazoline-7-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H11 Cl N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-22 
_chem_comp.pdbx_modified_date                    2025-01-17 
_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                        314.723 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D5K 
_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        8XWW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D5K O1  O1  O  0 1 N N N N N N -31.783 13.075 -12.406 -2.645 3.549  -0.422 O1  A1D5K 1  
A1D5K C3  C1  C  0 1 N N N N N N -30.201 15.911 -20.150 1.807  -2.343 -0.234 C3  A1D5K 2  
A1D5K C4  C2  C  0 1 N N N N N N -30.368 16.056 -18.675 0.347  -2.008 -0.069 C4  A1D5K 3  
A1D5K C5  C3  C  0 1 Y N N N N N -30.726 15.168 -16.557 -1.314 -0.391 -0.056 C5  A1D5K 4  
A1D5K C6  C4  C  0 1 Y N N N N N -30.919 14.042 -15.753 -1.705 0.942  -0.188 C6  A1D5K 5  
A1D5K C7  C5  C  0 1 Y N N N N N -31.085 14.197 -14.377 -3.045 1.279  -0.041 C7  A1D5K 6  
A1D5K C8  C6  C  0 1 N N N N N N -31.255 13.000 -13.509 -3.468 2.690  -0.180 C8  A1D5K 7  
A1D5K N   N1  N  0 1 N N N N N N -30.556 14.974 -17.926 -0.018 -0.768 -0.191 N   A1D5K 8  
A1D5K C   C7  C  0 1 Y N N N N N -26.521 16.406 -20.880 3.819  0.816  0.248  C   A1D5K 9  
A1D5K O   O2  O  0 1 N N N N N N -30.790 11.888 -14.007 -4.766 3.022  -0.039 O   A1D5K 10 
A1D5K C1  C8  C  0 1 Y N N N N N -27.835 16.676 -20.555 3.108  -0.340 0.516  C1  A1D5K 11 
A1D5K C10 C9  C  0 1 Y N N N N N -30.879 16.589 -14.604 -3.627 -1.016 0.369  C10 A1D5K 12 
A1D5K C11 C10 C  0 1 Y N N N N N -30.703 16.443 -15.976 -2.288 -1.374 0.225  C11 A1D5K 13 
A1D5K C12 C11 C  0 1 N N N N N N -30.484 17.613 -16.836 -1.841 -2.772 0.352  C12 A1D5K 14 
A1D5K C13 C12 C  0 1 Y N N N N N -28.325 14.344 -20.776 2.767  -0.672 -1.831 C13 A1D5K 15 
A1D5K C14 C13 C  0 1 Y N N N N N -27.003 14.093 -21.098 3.478  0.483  -2.099 C14 A1D5K 16 
A1D5K C15 C14 C  0 1 Y N N N N N -26.085 15.129 -21.150 4.004  1.227  -1.060 C15 A1D5K 17 
A1D5K C2  C15 C  0 1 Y N N N N N -28.756 15.633 -20.500 2.582  -1.083 -0.524 C2  A1D5K 18 
A1D5K C9  C16 C  0 1 Y N N N N N -31.069 15.471 -13.816 -3.999 0.292  0.237  C9  A1D5K 19 
A1D5K N1  N2  N  0 1 N N N N N N -30.327 17.328 -18.170 -0.520 -3.020 0.195  N1  A1D5K 20 
A1D5K O2  O3  O  0 1 N N N N N N -30.429 18.768 -16.422 -2.628 -3.668 0.593  O2  A1D5K 21 
A1D5K CL  CL1 CL 0 0 N N N N N N -25.386 17.726 -20.964 4.474  1.754  1.554  CL  A1D5K 22 
A1D5K H1  H1  H  0 1 N N N N N N -30.519 16.842 -20.643 2.182  -2.796 0.684  H1  A1D5K 23 
A1D5K H2  H2  H  0 1 N N N N N N -30.825 15.077 -20.504 1.929  -3.043 -1.060 H2  A1D5K 24 
A1D5K H3  H3  H  0 1 N N N N N N -30.940 13.057 -16.195 -0.972 1.706  -0.402 H3  A1D5K 25 
A1D5K H4  H4  H  0 1 N N N N N N -30.929 11.181 -13.388 -4.994 3.956  -0.138 H4  A1D5K 26 
A1D5K H   H5  H  0 1 N N N N N N -28.146 17.689 -20.345 2.964  -0.661 1.536  H   A1D5K 27 
A1D5K H6  H6  H  0 1 N N N N N N -30.867 17.572 -14.157 -4.370 -1.770 0.583  H6  A1D5K 28 
A1D5K H8  H7  H  0 1 N N N N N N -29.030 13.526 -20.739 2.356  -1.253 -2.643 H8  A1D5K 29 
A1D5K H9  H8  H  0 1 N N N N N N -26.685 13.083 -21.310 3.622  0.804  -3.120 H9  A1D5K 30 
A1D5K H10 H9  H  0 1 N N N N N N -25.051 14.939 -21.397 4.559  2.130  -1.269 H10 A1D5K 31 
A1D5K H5  H10 H  0 1 N N N N N N -31.207 15.586 -12.751 -5.037 0.567  0.349  H5  A1D5K 32 
A1D5K H7  H11 H  0 1 N N N N N N -30.175 18.087 -18.804 -0.189 -3.928 0.271  H7  A1D5K 33 
# 
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 
A1D5K CL  C   SING N N 1  
A1D5K C   C1  DOUB Y N 2  
A1D5K C1  C2  SING Y N 3  
A1D5K C2  C3  SING N N 4  
A1D5K C3  C4  SING N N 5  
A1D5K C4  N   DOUB N N 6  
A1D5K N   C5  SING N N 7  
A1D5K C5  C6  SING Y N 8  
A1D5K C6  C7  DOUB Y N 9  
A1D5K C8  C7  SING N N 10 
A1D5K O   C8  SING N N 11 
A1D5K O1  C8  DOUB N N 12 
A1D5K C7  C9  SING Y N 13 
A1D5K C9  C10 DOUB Y N 14 
A1D5K C5  C11 DOUB Y N 15 
A1D5K C10 C11 SING Y N 16 
A1D5K C11 C12 SING N N 17 
A1D5K N1  C12 SING N N 18 
A1D5K C4  N1  SING N N 19 
A1D5K C12 O2  DOUB N N 20 
A1D5K C13 C2  DOUB Y N 21 
A1D5K C14 C13 SING Y N 22 
A1D5K C15 C14 DOUB Y N 23 
A1D5K C   C15 SING Y N 24 
A1D5K C3  H1  SING N N 25 
A1D5K C3  H2  SING N N 26 
A1D5K C6  H3  SING N N 27 
A1D5K O   H4  SING N N 28 
A1D5K C1  H   SING N N 29 
A1D5K C10 H6  SING N N 30 
A1D5K C13 H8  SING N N 31 
A1D5K C14 H9  SING N N 32 
A1D5K C15 H10 SING N N 33 
A1D5K C9  H5  SING N N 34 
A1D5K N1  H7  SING N N 35 
# 
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 
A1D5K InChI            InChI                1.06  "InChI=1S/C16H11ClN2O3/c17-11-3-1-2-9(6-11)7-14-18-13-8-10(16(21)22)4-5-12(13)15(20)19-14/h1-6,8H,7H2,(H,21,22)(H,18,19,20)" 
A1D5K InChIKey         InChI                1.06  ZKCXRRXBYVUYSJ-UHFFFAOYSA-N                                                                                                  
A1D5K SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc2C(=O)NC(=Nc2c1)Cc3cccc(Cl)c3"                                                                                   
A1D5K SMILES           CACTVS               3.385 "OC(=O)c1ccc2C(=O)NC(=Nc2c1)Cc3cccc(Cl)c3"                                                                                   
A1D5K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)CC2=Nc3cc(ccc3C(=O)N2)C(=O)O"                                                                                 
A1D5K SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)CC2=Nc3cc(ccc3C(=O)N2)C(=O)O"                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1D5K 
_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        "2-[(3-chlorophenyl)methyl]-4-oxidanylidene-3~{H}-quinazoline-7-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D5K "Create component" 2024-01-22 PDBC 
A1D5K "Initial release"  2025-01-22 RCSB 
# 
