data_A1H76
# 
_chem_comp.id                                    A1H76 
_chem_comp.name                                  "(1~{S})-~{N}-[(4-fluorophenyl)methyl]-3-oxidanylidene-2-(1~{H}-pyrrolo[3,2-b]pyridin-2-ylmethyl)-1~{H}-isoindole-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H19 F N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-11 
_chem_comp.pdbx_modified_date                    2024-08-09 
_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                        414.432 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H76 
_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        9EYV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H76 C1  C1  C 0 1 Y N N N N N 30.549 86.225 7.632  -0.522 4.413  1.636  C1  A1H76 1  
A1H76 C2  C2  C 0 1 Y N N N N N 31.389 87.086 8.325  0.530  4.144  0.784  C2  A1H76 2  
A1H76 C3  C3  C 0 1 Y N N N N N 30.828 88.064 9.147  0.676  2.865  0.245  C3  A1H76 3  
A1H76 C7  C4  C 0 1 N N N N N N 31.477 89.099 9.985  1.673  2.283  -0.674 C7  A1H76 4  
A1H76 C8  C5  C 0 1 N N N N N N 30.693 90.898 11.498 2.162  0.090  -1.770 C8  A1H76 5  
A1H76 C9  C6  C 0 1 Y N N N N N 30.209 92.201 10.963 3.230  -0.594 -0.955 C9  A1H76 6  
A1H76 C10 C7  C 0 1 Y N N N N N 28.906 92.676 10.740 3.110  -1.806 -0.389 C10 A1H76 7  
A1H76 C11 C8  C 0 1 Y N N N N N 29.048 94.006 10.235 4.370  -2.085 0.302  C11 A1H76 8  
A1H76 C12 C9  C 0 1 Y N N N N N 30.407 94.323 10.165 5.186  -0.958 0.083  C12 A1H76 9  
A1H76 C13 C10 C 0 1 Y N N N N N 30.853 95.557 9.708  6.465  -0.937 0.629  C13 A1H76 10 
A1H76 C14 C11 C 0 1 Y N N N N N 29.886 96.470 9.323  6.881  -2.030 1.368  C14 A1H76 11 
A1H76 C15 C12 C 0 1 Y N N N N N 28.552 96.111 9.410  6.025  -3.106 1.543  C15 A1H76 12 
A1H76 C16 C13 C 0 1 N N N N N N 28.388 88.736 11.445 -0.901 0.182  -1.105 C16 A1H76 13 
A1H76 C19 C14 C 0 1 Y N N N N N 23.880 87.084 11.880 -4.567 -2.301 -0.327 C19 A1H76 14 
A1H76 C20 C15 C 0 1 Y N N N N N 22.836 86.456 11.222 -5.697 -2.641 0.393  C20 A1H76 15 
A1H76 C21 C16 C 0 1 Y N N N N N 23.126 85.706 10.115 -6.652 -1.679 0.676  C21 A1H76 16 
A1H76 C22 C17 C 0 1 Y N N N N N 24.398 85.554 9.633  -6.474 -0.378 0.237  C22 A1H76 17 
A1H76 F   F1  F 0 1 N N N N N N 22.105 85.087 9.464  -7.757 -2.010 1.380  F   A1H76 18 
A1H76 C23 C18 C 0 1 Y N N N N N 25.431 86.190 10.302 -5.343 -0.040 -0.482 C23 A1H76 19 
A1H76 C18 C19 C 0 1 Y N N N N N 25.188 86.963 11.430 -4.388 -1.000 -0.760 C18 A1H76 20 
A1H76 C17 C20 C 0 1 N N N N N N 26.319 87.649 12.154 -3.155 -0.631 -1.545 C17 A1H76 21 
A1H76 N3  N1  N 0 1 N N N N N N 27.070 88.573 11.317 -2.101 -0.199 -0.624 N3  A1H76 22 
A1H76 O1  O1  O 0 1 N N N N N N 29.000 88.452 12.471 -0.694 0.166  -2.299 O1  A1H76 23 
A1H76 C6  C21 C 0 1 N N S N N N 29.132 89.306 10.224 0.184  0.626  -0.157 C6  A1H76 24 
A1H76 C4  C22 C 0 1 Y N N N N N 29.456 88.176 9.273  -0.248 1.871  0.576  C4  A1H76 25 
A1H76 C5  C23 C 0 1 Y N N N N N 28.621 87.308 8.579  -1.292 2.150  1.426  C5  A1H76 26 
A1H76 C   C24 C 0 1 Y N N N N N 29.172 86.334 7.760  -1.431 3.422  1.958  C   A1H76 27 
A1H76 N   N2  N 0 1 N N N N N N 30.472 89.795 10.576 1.391  0.989  -0.908 N   A1H76 28 
A1H76 O   O2  O 0 1 N N N N N N 32.664 89.321 10.133 2.614  2.886  -1.151 O   A1H76 29 
A1H76 N1  N3  N 0 1 Y N N N N N 31.082 93.202 10.622 4.465  -0.075 -0.688 N1  A1H76 30 
A1H76 N2  N4  N 0 1 Y N N N N N 28.120 94.916 9.852  4.818  -3.111 1.020  N2  A1H76 31 
A1H76 H1  H1  H 0 1 N N N N N N 30.970 85.466 6.989  -0.633 5.402  2.057  H1  A1H76 32 
A1H76 H2  H2  H 0 1 N N N N N N 32.461 87.000 8.229  1.237  4.922  0.535  H2  A1H76 33 
A1H76 H3  H3  H 0 1 N N N N N N 30.161 90.684 12.437 2.628  0.665  -2.570 H3  A1H76 34 
A1H76 H4  H4  H 0 1 N N N N N N 31.772 90.979 11.698 1.498  -0.659 -2.200 H4  A1H76 35 
A1H76 H5  H5  H 0 1 N N N N N N 27.983 92.144 10.915 2.246  -2.453 -0.435 H5  A1H76 36 
A1H76 H6  H6  H 0 1 N N N N N N 31.906 95.793 9.656  7.117  -0.088 0.480  H6  A1H76 37 
A1H76 H7  H7  H 0 1 N N N N N N 30.168 97.447 8.960  7.868  -2.045 1.806  H7  A1H76 38 
A1H76 H8  H8  H 0 1 N N N N N N 27.812 96.835 9.104  6.355  -3.957 2.121  H8  A1H76 39 
A1H76 H9  H9  H 0 1 N N N N N N 23.673 87.678 12.758 -3.822 -3.051 -0.548 H9  A1H76 40 
A1H76 H10 H10 H 0 1 N N N N N N 21.820 86.556 11.573 -5.835 -3.656 0.734  H10 A1H76 41 
A1H76 H11 H11 H 0 1 N N N N N N 24.591 84.955 8.755  -7.218 0.373  0.457  H11 A1H76 42 
A1H76 H12 H12 H 0 1 N N N N N N 26.443 86.083 9.940  -5.204 0.974  -0.825 H12 A1H76 43 
A1H76 H13 H13 H 0 1 N N N N N N 27.010 86.879 12.529 -2.812 -1.497 -2.110 H13 A1H76 44 
A1H76 H14 H14 H 0 1 N N N N N N 25.900 88.210 13.002 -3.392 0.181  -2.232 H14 A1H76 45 
A1H76 H15 H15 H 0 1 N N N N N N 26.582 89.103 10.623 -2.267 -0.186 0.332  H15 A1H76 46 
A1H76 H16 H16 H 0 1 N N N N N N 28.531 90.082 9.728  0.409  -0.169 0.553  H16 A1H76 47 
A1H76 H17 H17 H 0 1 N N N N N N 27.549 87.392 8.677  -2.004 1.378  1.679  H17 A1H76 48 
A1H76 H18 H18 H 0 1 N N N N N N 28.526 85.658 7.220  -2.252 3.639  2.626  H18 A1H76 49 
A1H76 H19 H19 H 0 1 N N N N N N 32.077 93.132 10.694 4.785  0.790  -0.992 H19 A1H76 50 
# 
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 
A1H76 C1  C   DOUB Y N 1  
A1H76 C1  C2  SING Y N 2  
A1H76 C   C5  SING Y N 3  
A1H76 C2  C3  DOUB Y N 4  
A1H76 C5  C4  DOUB Y N 5  
A1H76 C3  C4  SING Y N 6  
A1H76 C3  C7  SING N N 7  
A1H76 C4  C6  SING N N 8  
A1H76 C14 C15 DOUB Y N 9  
A1H76 C14 C13 SING Y N 10 
A1H76 C15 N2  SING Y N 11 
A1H76 F   C21 SING N N 12 
A1H76 C22 C21 DOUB Y N 13 
A1H76 C22 C23 SING Y N 14 
A1H76 C13 C12 DOUB Y N 15 
A1H76 N2  C11 DOUB Y N 16 
A1H76 C7  O   DOUB N N 17 
A1H76 C7  N   SING N N 18 
A1H76 C21 C20 SING Y N 19 
A1H76 C12 C11 SING Y N 20 
A1H76 C12 N1  SING Y N 21 
A1H76 C6  N   SING N N 22 
A1H76 C6  C16 SING N N 23 
A1H76 C11 C10 SING Y N 24 
A1H76 C23 C18 DOUB Y N 25 
A1H76 N   C8  SING N N 26 
A1H76 N1  C9  SING Y N 27 
A1H76 C10 C9  DOUB Y N 28 
A1H76 C9  C8  SING N N 29 
A1H76 C20 C19 DOUB Y N 30 
A1H76 N3  C16 SING N N 31 
A1H76 N3  C17 SING N N 32 
A1H76 C18 C19 SING Y N 33 
A1H76 C18 C17 SING N N 34 
A1H76 C16 O1  DOUB N N 35 
A1H76 C1  H1  SING N N 36 
A1H76 C2  H2  SING N N 37 
A1H76 C8  H3  SING N N 38 
A1H76 C8  H4  SING N N 39 
A1H76 C10 H5  SING N N 40 
A1H76 C13 H6  SING N N 41 
A1H76 C14 H7  SING N N 42 
A1H76 C15 H8  SING N N 43 
A1H76 C19 H9  SING N N 44 
A1H76 C20 H10 SING N N 45 
A1H76 C22 H11 SING N N 46 
A1H76 C23 H12 SING N N 47 
A1H76 C17 H13 SING N N 48 
A1H76 C17 H14 SING N N 49 
A1H76 N3  H15 SING N N 50 
A1H76 C6  H16 SING N N 51 
A1H76 C5  H17 SING N N 52 
A1H76 C   H18 SING N N 53 
A1H76 N1  H19 SING N N 54 
# 
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 
A1H76 InChI            InChI                1.06  "InChI=1S/C24H19FN4O2/c25-16-9-7-15(8-10-16)13-27-23(30)22-18-4-1-2-5-19(18)24(31)29(22)14-17-12-21-20(28-17)6-3-11-26-21/h1-12,22,28H,13-14H2,(H,27,30)/t22-/m0/s1" 
A1H76 InChIKey         InChI                1.06  YXPLZOYUGUVWOT-QFIPXVFZSA-N                                                                                                                                          
A1H76 SMILES_CANONICAL CACTVS               3.385 "Fc1ccc(CNC(=O)[C@H]2N(Cc3[nH]c4cccnc4c3)C(=O)c5ccccc25)cc1"                                                                                                         
A1H76 SMILES           CACTVS               3.385 "Fc1ccc(CNC(=O)[CH]2N(Cc3[nH]c4cccnc4c3)C(=O)c5ccccc25)cc1"                                                                                                          
A1H76 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)[C@H](N(C2=O)Cc3cc4c([nH]3)cccn4)C(=O)NCc5ccc(cc5)F"                                                                                                     
A1H76 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C(N(C2=O)Cc3cc4c([nH]3)cccn4)C(=O)NCc5ccc(cc5)F"                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1H76 
_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~{S})-~{N}-[(4-fluorophenyl)methyl]-3-oxidanylidene-2-(1~{H}-pyrrolo[3,2-b]pyridin-2-ylmethyl)-1~{H}-isoindole-1-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H76 "Create component" 2024-04-11 PDBE 
A1H76 "Initial release"  2024-08-14 RCSB 
# 
