data_A1BBW
# 
_chem_comp.id                                    A1BBW 
_chem_comp.name                                  "N-[(1R)-4-cyano-2,3-dihydro-1H-inden-1-yl]-4-[(quinazolin-4-yl)amino]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H19 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-01 
_chem_comp.pdbx_modified_date                    2024-10-11 
_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                        405.451 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BBW 
_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        9DTB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BBW N3  N1  N 0 1 N N N N N N -19.865 -26.513 -24.030 -2.661 -1.049 -0.961 N3  A1BBW 1  
A1BBW C4  C1  C 0 1 N N R N N N -19.993 -27.409 -22.885 -4.112 -1.234 -1.047 C4  A1BBW 2  
A1BBW C5  C2  C 0 1 N N N N N N -20.314 -28.869 -23.243 -4.663 -0.563 -2.323 C5  A1BBW 3  
A1BBW C6  C3  C 0 1 N N N N N N -20.848 -29.418 -21.908 -5.053 0.842  -1.814 C6  A1BBW 4  
A1BBW C7  C4  C 0 1 Y N N N N N -21.491 -28.214 -21.275 -5.340 0.663  -0.339 C7  A1BBW 5  
A1BBW C8  C5  C 0 1 Y N N N N N -21.132 -27.063 -21.955 -4.800 -0.528 0.102  C8  A1BBW 6  
A1BBW C10 C6  C 0 1 Y N N N N N -22.786 -25.804 -20.745 -5.619 -0.090 2.320  C10 A1BBW 7  
A1BBW C13 C7  C 0 1 N N N N N N -22.776 -29.344 -19.510 -6.591 2.724  0.106  C13 A1BBW 8  
A1BBW C15 C8  C 0 1 Y N N N N N -18.738 -24.881 -25.409 -0.455 -1.708 -0.136 C15 A1BBW 9  
A1BBW C17 C9  C 0 1 Y N N N N N -17.942 -22.862 -26.464 1.681  -2.407 0.710  C17 A1BBW 10 
A1BBW C20 C10 C 0 1 Y N N N N N -18.244 -21.062 -28.929 4.202  0.090  0.116  C20 A1BBW 11 
A1BBW C22 C11 C 0 1 Y N N N N N -16.286 -19.886 -28.981 3.917  2.383  0.178  C22 A1BBW 12 
A1BBW C24 C12 C 0 1 Y N N N N N -17.988 -19.050 -30.246 6.088  1.622  0.087  C24 A1BBW 13 
A1BBW C26 C13 C 0 1 Y N N N N N -19.821 -18.084 -31.493 8.325  0.786  -0.002 C26 A1BBW 14 
A1BBW C28 C14 C 0 1 Y N N N N N -20.182 -20.108 -30.276 6.507  -0.776 0.025  C28 A1BBW 15 
A1BBW O1  O1  O 0 1 N N N N N N -17.799 -25.875 -23.466 -2.449 -2.810 0.375  O1  A1BBW 16 
A1BBW C2  C15 C 0 1 N N N N N N -18.761 -25.794 -24.224 -1.917 -1.894 -0.221 C2  A1BBW 17 
A1BBW C9  C16 C 0 1 Y N N N N N -21.777 -25.856 -21.701 -4.941 -0.902 1.429  C9  A1BBW 18 
A1BBW C11 C17 C 0 1 Y N N N N N -23.153 -26.955 -20.048 -6.165 1.102  1.891  C11 A1BBW 19 
A1BBW C12 C18 C 0 1 Y N N N N N -22.502 -28.171 -20.301 -6.028 1.487  0.557  C12 A1BBW 20 
A1BBW N14 N2  N 0 1 N N N N N N -22.952 -30.315 -18.924 -7.037 3.706  -0.252 N14 A1BBW 21 
A1BBW C16 C19 C 0 1 Y N N N N N -17.953 -23.729 -25.388 0.318  -2.584 0.632  C16 A1BBW 22 
A1BBW C18 C20 C 0 1 Y N N N N N -18.719 -23.129 -27.587 2.289  -1.358 0.026  C18 A1BBW 23 
A1BBW N19 N3  N 0 1 N N N N N N -18.949 -22.154 -28.563 3.668  -1.183 0.107  N19 A1BBW 24 
A1BBW N21 N4  N 0 1 Y N N N N N -16.976 -20.937 -28.511 3.417  1.158  0.169  N21 A1BBW 25 
A1BBW N23 N5  N 0 1 Y N N N N N -16.691 -18.937 -29.813 5.205  2.630  0.135  N23 A1BBW 26 
A1BBW C25 C21 C 0 1 Y N N N N N -18.512 -18.040 -31.089 7.471  1.848  0.047  C25 A1BBW 27 
A1BBW C27 C22 C 0 1 Y N N N N N -20.653 -19.117 -31.086 7.846  -0.521 -0.013 C27 A1BBW 28 
A1BBW C29 C23 C 0 1 Y N N N N N -18.834 -20.106 -29.833 5.603  0.291  0.075  C29 A1BBW 29 
A1BBW C30 C24 C 0 1 Y N N N N N -19.497 -24.281 -27.617 1.523  -0.491 -0.748 C30 A1BBW 30 
A1BBW C31 C25 C 0 1 Y N N N N N -19.507 -25.145 -26.539 0.159  -0.659 -0.826 C31 A1BBW 31 
A1BBW H1  H1  H 0 1 N N N N N N -20.620 -26.438 -24.681 -2.236 -0.321 -1.441 H1  A1BBW 32 
A1BBW H2  H2  H 0 1 N N N N N N -19.056 -27.395 -22.309 -4.359 -2.296 -1.040 H2  A1BBW 33 
A1BBW H3  H3  H 0 1 N N N N N N -21.077 -28.928 -24.033 -3.892 -0.497 -3.090 H3  A1BBW 34 
A1BBW H4  H4  H 0 1 N N N N N N -19.411 -29.409 -23.564 -5.538 -1.097 -2.695 H4  A1BBW 35 
A1BBW H5  H5  H 0 1 N N N N N N -21.586 -30.216 -22.076 -4.227 1.538  -1.957 H5  A1BBW 36 
A1BBW H6  H6  H 0 1 N N N N N N -20.028 -29.802 -21.283 -5.944 1.198  -2.332 H6  A1BBW 37 
A1BBW H7  H7  H 0 1 N N N N N N -23.287 -24.869 -20.542 -5.724 -0.391 3.352  H7  A1BBW 38 
A1BBW H8  H8  H 0 1 N N N N N N -17.328 -21.974 -26.433 2.279  -3.083 1.303  H8  A1BBW 39 
A1BBW H9  H9  H 0 1 N N N N N N -15.266 -19.803 -28.636 3.233  3.218  0.221  H9  A1BBW 40 
A1BBW H10 H10 H 0 1 N N N N N N -20.209 -17.307 -32.135 9.390  0.962  -0.032 H10 A1BBW 41 
A1BBW H11 H11 H 0 1 N N N N N N -20.843 -20.904 -29.968 6.146  -1.794 0.015  H11 A1BBW 42 
A1BBW H12 H12 H 0 1 N N N N N N -21.496 -24.965 -22.243 -4.517 -1.834 1.771  H12 A1BBW 43 
A1BBW H13 H13 H 0 1 N N N N N N -23.941 -26.910 -19.311 -6.697 1.735  2.586  H13 A1BBW 44 
A1BBW H14 H14 H 0 1 N N N N N N -17.347 -23.512 -24.521 -0.153 -3.398 1.163  H14 A1BBW 45 
A1BBW H15 H15 H 0 1 N N N N N N -19.790 -22.291 -29.086 4.253  -1.954 0.157  H15 A1BBW 46 
A1BBW H16 H16 H 0 1 N N N N N N -17.876 -17.230 -31.416 7.857  2.856  0.054  H16 A1BBW 47 
A1BBW H17 H17 H 0 1 N N N N N N -21.682 -19.137 -31.413 8.544  -1.344 -0.052 H17 A1BBW 48 
A1BBW H18 H18 H 0 1 N N N N N N -20.097 -24.502 -28.488 1.997  0.322  -1.277 H18 A1BBW 49 
A1BBW H19 H19 H 0 1 N N N N N N -20.118 -26.035 -26.573 -0.436 0.019  -1.419 H19 A1BBW 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 
A1BBW C26 C25 DOUB Y N 1  
A1BBW C26 C27 SING Y N 2  
A1BBW C25 C24 SING Y N 3  
A1BBW C27 C28 DOUB Y N 4  
A1BBW C28 C29 SING Y N 5  
A1BBW C24 C29 DOUB Y N 6  
A1BBW C24 N23 SING Y N 7  
A1BBW C29 C20 SING Y N 8  
A1BBW N23 C22 DOUB Y N 9  
A1BBW C22 N21 SING Y N 10 
A1BBW C20 N19 SING N N 11 
A1BBW C20 N21 DOUB Y N 12 
A1BBW N19 C18 SING N N 13 
A1BBW C30 C18 DOUB Y N 14 
A1BBW C30 C31 SING Y N 15 
A1BBW C18 C17 SING Y N 16 
A1BBW C31 C15 DOUB Y N 17 
A1BBW C17 C16 DOUB Y N 18 
A1BBW C15 C16 SING Y N 19 
A1BBW C15 C2  SING N N 20 
A1BBW C2  N3  SING N N 21 
A1BBW C2  O1  DOUB N N 22 
A1BBW N3  C4  SING N N 23 
A1BBW C5  C4  SING N N 24 
A1BBW C5  C6  SING N N 25 
A1BBW C4  C8  SING N N 26 
A1BBW C8  C9  DOUB Y N 27 
A1BBW C8  C7  SING Y N 28 
A1BBW C6  C7  SING N N 29 
A1BBW C9  C10 SING Y N 30 
A1BBW C7  C12 DOUB Y N 31 
A1BBW C10 C11 DOUB Y N 32 
A1BBW C12 C11 SING Y N 33 
A1BBW C12 C13 SING N N 34 
A1BBW C13 N14 TRIP N N 35 
A1BBW N3  H1  SING N N 36 
A1BBW C4  H2  SING N N 37 
A1BBW C5  H3  SING N N 38 
A1BBW C5  H4  SING N N 39 
A1BBW C6  H5  SING N N 40 
A1BBW C6  H6  SING N N 41 
A1BBW C10 H7  SING N N 42 
A1BBW C17 H8  SING N N 43 
A1BBW C22 H9  SING N N 44 
A1BBW C26 H10 SING N N 45 
A1BBW C28 H11 SING N N 46 
A1BBW C9  H12 SING N N 47 
A1BBW C11 H13 SING N N 48 
A1BBW C16 H14 SING N N 49 
A1BBW N19 H15 SING N N 50 
A1BBW C25 H16 SING N N 51 
A1BBW C27 H17 SING N N 52 
A1BBW C30 H18 SING N N 53 
A1BBW C31 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 
A1BBW SMILES           ACDLabs              14.52 "N#Cc1cccc2c1CCC2NC(=O)c1ccc(cc1)Nc1ncnc2ccccc21"                                                                                                                              
A1BBW InChI            InChI                1.06  "InChI=1S/C25H19N5O/c26-14-17-4-3-6-20-19(17)12-13-23(20)30-25(31)16-8-10-18(11-9-16)29-24-21-5-1-2-7-22(21)27-15-28-24/h1-11,15,23H,12-13H2,(H,30,31)(H,27,28,29)/t23-/m1/s1" 
A1BBW InChIKey         InChI                1.06  PHHSGPIPVMRBMQ-HSZRJFAPSA-N                                                                                                                                                    
A1BBW SMILES_CANONICAL CACTVS               3.385 "O=C(N[C@@H]1CCc2c(cccc12)C#N)c3ccc(Nc4ncnc5ccccc45)cc3"                                                                                                                       
A1BBW SMILES           CACTVS               3.385 "O=C(N[CH]1CCc2c(cccc12)C#N)c3ccc(Nc4ncnc5ccccc45)cc3"                                                                                                                         
A1BBW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(ncn2)Nc3ccc(cc3)C(=O)N[C@@H]4CCc5c4cccc5C#N"                                                                                                                     
A1BBW SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(ncn2)Nc3ccc(cc3)C(=O)NC4CCc5c4cccc5C#N"                                                                                                                          
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1BBW "SYSTEMATIC NAME" ACDLabs              14.52 "N-[(1R)-4-cyano-2,3-dihydro-1H-inden-1-yl]-4-[(quinazolin-4-yl)amino]benzamide"        
A1BBW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{R})-4-cyano-2,3-dihydro-1~{H}-inden-1-yl]-4-(quinazolin-4-ylamino)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BBW "Create component" 2024-10-01 RCSB 
A1BBW "Initial release"  2024-10-16 RCSB 
# 
