data_A1ILZ
# 
_chem_comp.id                                    A1ILZ 
_chem_comp.name                                  "3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[[(2~{R})-oxolan-2-yl]methoxy]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H25 Cl N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-20 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        468.933 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ILZ 
_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        9GI9 
_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 
A1ILZ C2  C1  C  0 1 Y N N N N N 1.180  54.427 -28.941 -2.722 -1.894 -0.821 C2  A1ILZ 1  
A1ILZ C3  C2  C  0 1 Y N N N N N 2.197  53.752 -28.286 -2.713 -2.131 0.543  C3  A1ILZ 2  
A1ILZ C4  C3  C  0 1 Y N N N N N 1.966  53.236 -27.030 -1.582 -1.856 1.288  C4  A1ILZ 3  
A1ILZ C5  C4  C  0 1 Y N N N N N 0.731  53.375 -26.426 -0.454 -1.342 0.676  C5  A1ILZ 4  
A1ILZ C6  C5  C  0 1 Y N N N N N -0.311 54.060 -27.076 -0.455 -1.102 -0.691 C6  A1ILZ 5  
A1ILZ C8  C6  C  0 1 Y N N N N N -2.127 53.673 -25.411 1.844  -0.353 -0.567 C8  A1ILZ 6  
A1ILZ C15 C7  C  0 1 Y N N N N N -3.702 52.472 -24.316 3.718  -0.660 0.699  C15 A1ILZ 7  
A1ILZ C17 C8  C  0 1 Y N N N N N -1.729 53.562 -24.093 2.434  0.858  -0.304 C17 A1ILZ 8  
A1ILZ C18 C9  C  0 1 Y N N N N N -0.551 54.156 -23.375 1.945  2.171  -0.766 C18 A1ILZ 9  
A1ILZ C19 C10 C  0 1 Y N N N N N 0.112  55.294 -23.888 2.635  2.891  -1.750 C19 A1ILZ 10 
A1ILZ C23 C11 C  0 1 Y N N N N N -0.080 53.679 -22.113 0.770  2.733  -0.237 C23 A1ILZ 11 
A1ILZ C30 C12 C  0 1 N N N N N N -4.111 50.869 -20.700 -3.331 0.164  2.584  C30 A1ILZ 12 
A1ILZ C32 C13 C  0 1 Y N N N N N -0.069 54.585 -28.353 -1.595 -1.379 -1.442 C32 A1ILZ 13 
A1ILZ C34 C14 C  0 1 N N N N N N -1.239 56.623 -28.721 -2.031 0.148  -3.213 C34 A1ILZ 14 
A1ILZ CL1 CL1 CL 0 0 N N N N N N 1.483  55.094 -30.503 -4.143 -2.247 -1.754 CL1 A1ILZ 15 
A1ILZ N7  N1  N  0 1 N N N N N N -1.594 54.282 -26.530 0.685  -0.582 -1.313 N7  A1ILZ 16 
A1ILZ C9  C15 C  0 1 Y N N N N N -3.368 52.982 -25.553 2.676  -1.346 0.082  C9  A1ILZ 17 
A1ILZ C10 C16 C  0 1 N N N N N N -4.199 52.782 -26.745 2.578  -2.810 0.164  C10 A1ILZ 18 
A1ILZ O11 O1  O  0 1 N N N N N N -3.765 53.101 -27.840 1.820  -3.441 -0.546 O11 A1ILZ 19 
A1ILZ N12 N2  N  0 1 N N N N N N -5.445 52.251 -26.558 3.377  -3.420 1.073  N12 A1ILZ 20 
A1ILZ C13 C17 C  0 1 N N N N N N -5.996 51.885 -25.248 4.163  -2.679 2.050  C13 A1ILZ 21 
A1ILZ C14 C18 C  0 1 N N N N N N -4.967 51.652 -24.126 4.777  -1.401 1.477  C14 A1ILZ 22 
A1ILZ N16 N3  N  0 1 Y N N N N N -2.732 52.830 -23.466 3.561  0.643  0.466  N16 A1ILZ 23 
A1ILZ C20 C19 C  0 1 Y N N N N N 1.163  55.868 -23.193 2.143  4.114  -2.152 C20 A1ILZ 24 
A1ILZ N21 N4  N  0 1 Y N N N N N 1.576  55.384 -22.036 1.039  4.610  -1.626 N21 A1ILZ 25 
A1ILZ C22 C20 C  0 1 Y N N N N N 0.996  54.324 -21.493 0.351  3.966  -0.701 C22 A1ILZ 26 
A1ILZ O24 O2  O  0 1 N N N N N N -0.646 52.576 -21.551 0.058  2.075  0.716  O24 A1ILZ 27 
A1ILZ C25 C21 C  0 1 N N N N N N -1.018 52.537 -20.177 -1.124 2.715  1.201  C25 A1ILZ 28 
A1ILZ C26 C22 C  0 1 N N R N N N -1.890 51.295 -19.988 -1.786 1.831  2.259  C26 A1ILZ 29 
A1ILZ C28 C23 C  0 1 N N N N N N -2.813 51.451 -18.770 -2.996 2.557  2.887  C28 A1ILZ 30 
A1ILZ C29 C24 C  0 1 N N N N N N -3.976 50.528 -19.193 -4.036 1.436  3.106  C29 A1ILZ 31 
A1ILZ O31 O3  O  0 1 N N N N N N -2.755 51.141 -21.134 -2.344 0.647  1.647  O31 A1ILZ 32 
A1ILZ O33 O4  O  0 1 N N N N N N -1.067 55.241 -29.014 -1.603 -1.145 -2.782 O33 A1ILZ 33 
A1ILZ H1  H1  H  0 1 N N N N N N 3.162  53.631 -28.756 -3.591 -2.532 1.026  H1  A1ILZ 34 
A1ILZ H2  H2  H  0 1 N N N N N N 2.759  52.717 -26.512 -1.579 -2.042 2.352  H2  A1ILZ 35 
A1ILZ H3  H3  H  0 1 N N N N N N 0.564  52.954 -25.446 0.428  -1.128 1.261  H3  A1ILZ 36 
A1ILZ H4  H4  H  0 1 N N N N N N -0.204 55.719 -24.829 3.540  2.494  -2.186 H4  A1ILZ 37 
A1ILZ H5  H5  H  0 1 N N N N N N -4.750 51.753 -20.843 -2.848 -0.366 3.404  H5  A1ILZ 38 
A1ILZ H6  H6  H  0 1 N N N N N N -4.533 50.018 -21.255 -4.047 -0.487 2.081  H6  A1ILZ 39 
A1ILZ H7  H7  H  0 1 N N N N N N -2.071 57.024 -29.319 -3.055 0.321  -2.880 H7  A1ILZ 40 
A1ILZ H8  H8  H  0 1 N N N N N N -1.464 56.746 -27.651 -1.377 0.908  -2.787 H8  A1ILZ 41 
A1ILZ H9  H9  H  0 1 N N N N N N -0.315 57.167 -28.966 -1.989 0.201  -4.301 H9  A1ILZ 42 
A1ILZ H10 H10 H  0 1 N N N N N N -2.175 54.946 -27.000 0.671  -0.380 -2.261 H10 A1ILZ 43 
A1ILZ H11 H11 H  0 1 N N N N N N -6.017 52.103 -27.365 3.428  -4.389 1.072  H11 A1ILZ 44 
A1ILZ H12 H12 H  0 1 N N N N N N -6.667 52.695 -24.927 3.520  -2.414 2.889  H12 A1ILZ 45 
A1ILZ H13 H13 H  0 1 N N N N N N -6.574 50.958 -25.373 4.965  -3.321 2.414  H13 A1ILZ 46 
A1ILZ H14 H14 H  0 1 N N N N N N -5.425 51.928 -23.165 5.606  -1.653 0.817  H14 A1ILZ 47 
A1ILZ H15 H15 H  0 1 N N N N N N -4.697 50.586 -24.111 5.135  -0.776 2.295  H15 A1ILZ 48 
A1ILZ H16 H16 H  0 1 N N N N N N -2.729 52.598 -22.493 4.153  1.340  0.790  H16 A1ILZ 49 
A1ILZ H17 H17 H  0 1 N N N N N N 1.658  56.734 -23.608 2.670  4.676  -2.910 H17 A1ILZ 50 
A1ILZ H18 H18 H  0 1 N N N N N N 1.362  53.949 -20.549 -0.550 4.408  -0.302 H18 A1ILZ 51 
A1ILZ H19 H19 H  0 1 N N N N N N -0.121 52.469 -19.544 -0.860 3.676  1.643  H19 A1ILZ 52 
A1ILZ H20 H20 H  0 1 N N N N N N -1.586 53.441 -19.913 -1.816 2.874  0.374  H20 A1ILZ 53 
A1ILZ H21 H21 H  0 1 N N N N N N -1.251 50.409 -19.856 -1.065 1.558  3.029  H21 A1ILZ 54 
A1ILZ H22 H22 H  0 1 N N N N N N -2.331 51.102 -17.845 -2.717 3.010  3.839  H22 A1ILZ 55 
A1ILZ H23 H23 H  0 1 N N N N N N -3.145 52.492 -18.640 -3.384 3.313  2.204  H23 A1ILZ 56 
A1ILZ H24 H24 H  0 1 N N N N N N -4.898 50.766 -18.643 -4.939 1.635  2.530  H24 A1ILZ 57 
A1ILZ H25 H25 H  0 1 N N N N N N -3.723 49.468 -19.042 -4.271 1.334  4.165  H25 A1ILZ 58 
# 
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 
A1ILZ CL1 C2  SING N N 1  
A1ILZ O33 C34 SING N N 2  
A1ILZ O33 C32 SING N N 3  
A1ILZ C2  C32 DOUB Y N 4  
A1ILZ C2  C3  SING Y N 5  
A1ILZ C32 C6  SING Y N 6  
A1ILZ C3  C4  DOUB Y N 7  
A1ILZ O11 C10 DOUB N N 8  
A1ILZ C6  N7  SING N N 9  
A1ILZ C6  C5  DOUB Y N 10 
A1ILZ C4  C5  SING Y N 11 
A1ILZ C10 N12 SING N N 12 
A1ILZ C10 C9  SING N N 13 
A1ILZ N12 C13 SING N N 14 
A1ILZ N7  C8  SING N N 15 
A1ILZ C9  C8  SING Y N 16 
A1ILZ C9  C15 DOUB Y N 17 
A1ILZ C8  C17 DOUB Y N 18 
A1ILZ C13 C14 SING N N 19 
A1ILZ C15 C14 SING N N 20 
A1ILZ C15 N16 SING Y N 21 
A1ILZ C17 N16 SING Y N 22 
A1ILZ C17 C18 SING N N 23 
A1ILZ C19 C18 DOUB Y N 24 
A1ILZ C19 C20 SING Y N 25 
A1ILZ C18 C23 SING Y N 26 
A1ILZ C20 N21 DOUB Y N 27 
A1ILZ C23 O24 SING N N 28 
A1ILZ C23 C22 DOUB Y N 29 
A1ILZ N21 C22 SING Y N 30 
A1ILZ O24 C25 SING N N 31 
A1ILZ O31 C30 SING N N 32 
A1ILZ O31 C26 SING N N 33 
A1ILZ C30 C29 SING N N 34 
A1ILZ C25 C26 SING N N 35 
A1ILZ C26 C28 SING N N 36 
A1ILZ C29 C28 SING N N 37 
A1ILZ C3  H1  SING N N 38 
A1ILZ C4  H2  SING N N 39 
A1ILZ C5  H3  SING N N 40 
A1ILZ C19 H4  SING N N 41 
A1ILZ C30 H5  SING N N 42 
A1ILZ C30 H6  SING N N 43 
A1ILZ C34 H7  SING N N 44 
A1ILZ C34 H8  SING N N 45 
A1ILZ C34 H9  SING N N 46 
A1ILZ N7  H10 SING N N 47 
A1ILZ N12 H11 SING N N 48 
A1ILZ C13 H12 SING N N 49 
A1ILZ C13 H13 SING N N 50 
A1ILZ C14 H14 SING N N 51 
A1ILZ C14 H15 SING N N 52 
A1ILZ N16 H16 SING N N 53 
A1ILZ C20 H17 SING N N 54 
A1ILZ C22 H18 SING N N 55 
A1ILZ C25 H19 SING N N 56 
A1ILZ C25 H20 SING N N 57 
A1ILZ C26 H21 SING N N 58 
A1ILZ C28 H22 SING N N 59 
A1ILZ C28 H23 SING N N 60 
A1ILZ C29 H24 SING N N 61 
A1ILZ C29 H25 SING N N 62 
# 
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 
A1ILZ InChI            InChI                1.06  "InChI=1S/C24H25ClN4O4/c1-31-23-16(25)5-2-6-18(23)29-22-20-17(8-10-27-24(20)30)28-21(22)15-7-9-26-12-19(15)33-13-14-4-3-11-32-14/h2,5-7,9,12,14,28-29H,3-4,8,10-11,13H2,1H3,(H,27,30)/t14-/m1/s1" 
A1ILZ InChIKey         InChI                1.06  FDWHIPNBDNBCNI-CQSZACIVSA-N                                                                                                                                                                       
A1ILZ SMILES_CANONICAL CACTVS               3.385 "COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4ccncc4OC[C@H]5CCCO5"                                                                                                                                      
A1ILZ SMILES           CACTVS               3.385 "COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4ccncc4OC[CH]5CCCO5"                                                                                                                                       
A1ILZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1c(cccc1Cl)Nc2c3c([nH]c2c4ccncc4OC[C@H]5CCCO5)CCNC3=O"                                                                                                                                        
A1ILZ SMILES           "OpenEye OEToolkits" 2.0.7 "COc1c(cccc1Cl)Nc2c3c([nH]c2c4ccncc4OCC5CCCO5)CCNC3=O"                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1ILZ 
_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-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[[(2~{R})-oxolan-2-yl]methoxy]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-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 
A1ILZ "Create component" 2024-08-20 PDBE 
A1ILZ "Initial release"  2025-05-14 RCSB 
# 
