data_A1IZ6
# 
_chem_comp.id                                    A1IZ6 
_chem_comp.name                                  "2-[4-[(2-pyridin-3-yl-1,3-benzoxazol-6-yl)carbonyl]piperazin-1-yl]-3~{H}-quinazolin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H20 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-28 
_chem_comp.pdbx_modified_date                    2025-12-05 
_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                        452.465 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IZ6 
_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        9I3Y 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IZ6 C4  C1  C 0 1 Y N N N N N -40.863 -20.817 -3.799  -6.432 1.280  0.112  C4  A1IZ6 1  
A1IZ6 C5  C2  C 0 1 Y N N N N N -40.998 -19.935 -2.735  -6.369 2.283  1.080  C5  A1IZ6 2  
A1IZ6 C7  C3  C 0 1 Y N N N N N -39.551 -21.116 -4.366  -5.335 0.299  -0.027 C7  A1IZ6 3  
A1IZ6 C10 C4  C 0 1 Y N N N N N -37.401 -20.997 -4.570  -3.453 -0.755 0.309  C10 A1IZ6 4  
A1IZ6 C13 C5  C 0 1 Y N N N N N -35.191 -21.321 -5.365  -1.691 -2.365 0.052  C13 A1IZ6 5  
A1IZ6 C15 C6  C 0 1 Y N N N N N -37.054 -22.503 -6.396  -3.606 -2.487 -1.386 C15 A1IZ6 6  
A1IZ6 C20 C7  C 0 1 N N N N N N -32.818 -21.440 -8.755  2.997  -2.191 -0.219 C20 A1IZ6 7  
A1IZ6 C22 C8  C 0 1 N N N N N N -30.868 -21.627 -7.280  1.521  -0.212 -0.772 C22 A1IZ6 8  
A1IZ6 C24 C9  C 0 1 N N N N N N -30.577 -21.051 -9.715  3.936  0.088  -0.356 C24 A1IZ6 9  
A1IZ6 C26 C10 C 0 1 N N N N N N -28.355 -20.702 -10.579 4.815  2.264  -0.607 C26 A1IZ6 10 
A1IZ6 C28 C11 C 0 1 Y N N N N N -30.402 -20.419 -11.927 6.186  0.355  0.162  C28 A1IZ6 11 
A1IZ6 C1  C12 C 0 1 Y N N N N N -43.271 -20.199 -2.683  -8.413 3.123  0.429  C1  A1IZ6 12 
A1IZ6 C12 C13 C 0 1 Y N N N N N -35.694 -22.247 -6.295  -2.396 -2.976 -0.993 C12 A1IZ6 13 
A1IZ6 C14 C14 C 0 1 Y N N N N N -36.058 -20.718 -4.453  -2.224 -1.252 0.702  C14 A1IZ6 14 
A1IZ6 C16 C15 C 0 1 N N N N N N -33.713 -21.117 -5.258  -0.380 -2.901 0.467  C16 A1IZ6 15 
A1IZ6 C19 C16 C 0 1 N N N N N N -33.492 -20.547 -7.724  2.016  -2.616 0.881  C19 A1IZ6 16 
A1IZ6 C2  C17 C 0 1 Y N N N N N -43.242 -21.091 -3.737  -8.556 2.154  -0.548 C2  A1IZ6 17 
A1IZ6 C23 C18 C 0 1 N N N N N N -31.540 -20.689 -6.283  0.540  -0.637 0.328  C23 A1IZ6 18 
A1IZ6 C27 C19 C 0 1 Y N N N N N -29.006 -20.369 -11.853 6.108  1.729  -0.158 C27 A1IZ6 19 
A1IZ6 C3  C20 C 0 1 Y N N N N N -42.018 -21.401 -4.298  -7.555 1.215  -0.722 C3  A1IZ6 20 
A1IZ6 C30 C21 C 0 1 Y N N N N N -28.255 -19.995 -12.969 7.240  2.535  -0.044 C30 A1IZ6 21 
A1IZ6 C31 C22 C 0 1 Y N N N N N -28.900 -19.695 -14.159 8.418  1.985  0.378  C31 A1IZ6 22 
A1IZ6 C32 C23 C 0 1 Y N N N N N -30.279 -19.736 -14.236 8.499  0.635  0.694  C32 A1IZ6 23 
A1IZ6 C33 C24 C 0 1 Y N N N N N -31.033 -20.106 -13.131 7.405  -0.177 0.592  C33 A1IZ6 24 
A1IZ6 C9  C25 C 0 1 Y N N N N N -37.918 -21.865 -5.509  -4.154 -1.371 -0.743 C9  A1IZ6 25 
A1IZ6 N17 N1  N 0 1 N N N N N N -32.996 -20.832 -6.368  0.686  -2.081 0.556  N17 A1IZ6 26 
A1IZ6 N21 N2  N 0 1 N N N N N N -31.357 -21.358 -8.639  2.851  -0.747 -0.446 N21 A1IZ6 27 
A1IZ6 N25 N3  N 0 1 N N N N N N -29.221 -21.031 -9.557  3.775  1.402  -0.685 N25 A1IZ6 28 
A1IZ6 N29 N4  N 0 1 N N N N N N -31.185 -20.773 -10.829 5.077  -0.414 0.046  N29 A1IZ6 29 
A1IZ6 N6  N5  N 0 1 Y N N N N N -42.173 -19.624 -2.176  -7.346 3.157  1.204  N6  A1IZ6 30 
A1IZ6 N8  N6  N 0 1 Y N N N N N -39.301 -21.922 -5.353  -5.305 -0.674 -0.903 N8  A1IZ6 31 
A1IZ6 O11 O1  O 0 1 Y N N N N N -38.452 -20.506 -3.823  -4.219 0.278  0.725  O11 A1IZ6 32 
A1IZ6 O18 O2  O 0 1 N N N N N N -33.184 -21.275 -4.168  -0.262 -4.083 0.729  O18 A1IZ6 33 
A1IZ6 O34 O3  O 0 1 N N N N N N -27.138 -20.715 -10.412 4.685  3.439  -0.897 O34 A1IZ6 34 
A1IZ6 H38 H1  H 0 1 N N N N N N -40.106 -19.475 -2.337  -5.511 2.343  1.734  H38 A1IZ6 35 
A1IZ6 H41 H2  H 0 1 N N N N N N -37.434 -23.182 -7.145  -4.144 -2.964 -2.193 H41 A1IZ6 36 
A1IZ6 H44 H3  H 0 1 N N N N N N -33.135 -22.481 -8.593  4.017  -2.410 0.097  H44 A1IZ6 37 
A1IZ6 H45 H4  H 0 1 N N N N N N -33.119 -21.118 -9.763  2.776  -2.731 -1.139 H45 A1IZ6 38 
A1IZ6 H46 H5  H 0 1 N N N N N N -31.098 -22.668 -7.011  1.191  -0.612 -1.731 H46 A1IZ6 39 
A1IZ6 H47 H6  H 0 1 N N N N N N -29.779 -21.472 -7.248  1.564  0.876  -0.824 H47 A1IZ6 40 
A1IZ6 H35 H7  H 0 1 N N N N N N -44.227 -19.953 -2.246  -9.193 3.857  0.567  H35 A1IZ6 41 
A1IZ6 H39 H8  H 0 1 N N N N N N -35.008 -22.770 -6.944  -1.977 -3.837 -1.492 H39 A1IZ6 42 
A1IZ6 H40 H9  H 0 1 N N N N N N -35.689 -20.056 -3.683  -1.680 -0.781 1.508  H40 A1IZ6 43 
A1IZ6 H42 H10 H 0 1 N N N N N N -34.578 -20.722 -7.753  1.971  -3.704 0.931  H42 A1IZ6 44 
A1IZ6 H43 H11 H 0 1 N N N N N N -33.283 -19.495 -7.969  2.348  -2.219 1.841  H43 A1IZ6 45 
A1IZ6 H36 H12 H 0 1 N N N N N N -44.152 -21.535 -4.113  -9.435 2.138  -1.175 H36 A1IZ6 46 
A1IZ6 H49 H13 H 0 1 N N N N N N -31.261 -19.650 -6.514  0.765  -0.097 1.247  H49 A1IZ6 47 
A1IZ6 H48 H14 H 0 1 N N N N N N -31.208 -20.940 -5.265  -0.480 -0.415 0.013  H48 A1IZ6 48 
A1IZ6 H37 H15 H 0 1 N N N N N N -41.961 -22.096 -5.123  -7.637 0.453  -1.482 H37 A1IZ6 49 
A1IZ6 H51 H16 H 0 1 N N N N N N -27.178 -19.940 -12.906 7.186  3.586  -0.289 H51 A1IZ6 50 
A1IZ6 H52 H17 H 0 1 N N N N N N -28.321 -19.428 -15.031 9.296  2.608  0.467  H52 A1IZ6 51 
A1IZ6 H53 H18 H 0 1 N N N N N N -30.773 -19.479 -15.161 9.440  0.221  1.026  H53 A1IZ6 52 
A1IZ6 H54 H19 H 0 1 N N N N N N -32.110 -20.152 -13.203 7.482  -1.225 0.841  H54 A1IZ6 53 
A1IZ6 H50 H20 H 0 1 N N N N N N -28.840 -21.265 -8.663  2.907  1.722  -0.978 H50 A1IZ6 54 
# 
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 
A1IZ6 C1  C2  DOUB Y N 1  
A1IZ6 C1  N6  SING Y N 2  
A1IZ6 C2  C3  SING Y N 3  
A1IZ6 C3  C4  DOUB Y N 4  
A1IZ6 C4  C5  SING Y N 5  
A1IZ6 C4  C7  SING N N 6  
A1IZ6 C5  N6  DOUB Y N 7  
A1IZ6 C7  N8  DOUB Y N 8  
A1IZ6 C7  O11 SING Y N 9  
A1IZ6 N8  C9  SING Y N 10 
A1IZ6 C9  C10 DOUB Y N 11 
A1IZ6 C9  C15 SING Y N 12 
A1IZ6 C10 O11 SING Y N 13 
A1IZ6 C10 C14 SING Y N 14 
A1IZ6 C12 C13 SING Y N 15 
A1IZ6 C12 C15 DOUB Y N 16 
A1IZ6 C13 C14 DOUB Y N 17 
A1IZ6 C13 C16 SING N N 18 
A1IZ6 C16 N17 SING N N 19 
A1IZ6 C16 O18 DOUB N N 20 
A1IZ6 N17 C19 SING N N 21 
A1IZ6 N17 C23 SING N N 22 
A1IZ6 C19 C20 SING N N 23 
A1IZ6 C20 N21 SING N N 24 
A1IZ6 N21 C22 SING N N 25 
A1IZ6 N21 C24 SING N N 26 
A1IZ6 C22 C23 SING N N 27 
A1IZ6 C24 N25 SING N N 28 
A1IZ6 C24 N29 DOUB N N 29 
A1IZ6 N25 C26 SING N N 30 
A1IZ6 C26 C27 SING N N 31 
A1IZ6 C26 O34 DOUB N N 32 
A1IZ6 C27 C28 DOUB Y N 33 
A1IZ6 C27 C30 SING Y N 34 
A1IZ6 C28 N29 SING N N 35 
A1IZ6 C28 C33 SING Y N 36 
A1IZ6 C30 C31 DOUB Y N 37 
A1IZ6 C31 C32 SING Y N 38 
A1IZ6 C32 C33 DOUB Y N 39 
A1IZ6 C5  H38 SING N N 40 
A1IZ6 C15 H41 SING N N 41 
A1IZ6 C20 H44 SING N N 42 
A1IZ6 C20 H45 SING N N 43 
A1IZ6 C22 H46 SING N N 44 
A1IZ6 C22 H47 SING N N 45 
A1IZ6 C1  H35 SING N N 46 
A1IZ6 C12 H39 SING N N 47 
A1IZ6 C14 H40 SING N N 48 
A1IZ6 C19 H42 SING N N 49 
A1IZ6 C19 H43 SING N N 50 
A1IZ6 C2  H36 SING N N 51 
A1IZ6 C23 H49 SING N N 52 
A1IZ6 C23 H48 SING N N 53 
A1IZ6 C3  H37 SING N N 54 
A1IZ6 C30 H51 SING N N 55 
A1IZ6 C31 H52 SING N N 56 
A1IZ6 C32 H53 SING N N 57 
A1IZ6 C33 H54 SING N N 58 
A1IZ6 N25 H50 SING N N 59 
# 
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 
A1IZ6 InChI            InChI                1.06  "InChI=1S/C25H20N6O3/c32-22-18-5-1-2-6-19(18)28-25(29-22)31-12-10-30(11-13-31)24(33)16-7-8-20-21(14-16)34-23(27-20)17-4-3-9-26-15-17/h1-9,14-15H,10-13H2,(H,28,29,32)" 
A1IZ6 InChIKey         InChI                1.06  NEEKCMPINYYRAZ-UHFFFAOYSA-N                                                                                                                                            
A1IZ6 SMILES_CANONICAL CACTVS               3.385 "O=C1NC(=Nc2ccccc12)N3CCN(CC3)C(=O)c4ccc5nc(oc5c4)c6cccnc6"                                                                                                            
A1IZ6 SMILES           CACTVS               3.385 "O=C1NC(=Nc2ccccc12)N3CCN(CC3)C(=O)c4ccc5nc(oc5c4)c6cccnc6"                                                                                                            
A1IZ6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C(=O)NC(=N2)N3CCN(CC3)C(=O)c4ccc5c(c4)oc(n5)c6cccnc6"                                                                                                      
A1IZ6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C(=O)NC(=N2)N3CCN(CC3)C(=O)c4ccc5c(c4)oc(n5)c6cccnc6"                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1IZ6 
_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-[4-[(2-pyridin-3-yl-1,3-benzoxazol-6-yl)carbonyl]piperazin-1-yl]-3~{H}-quinazolin-4-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IZ6 "Create component" 2025-01-28 PDBE 
A1IZ6 "Initial release"  2025-12-10 RCSB 
# 
