data_A1B84
# 
_chem_comp.id                                    A1B84 
_chem_comp.name                                  "(2S)-[(2,3-dihydro-1H-isoindol-5-yl)amino](isoquinolin-4-yl)acetonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-11 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        300.357 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B84 
_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        7IAH 
_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 
A1B84 N1  N1  N 0 1 N N N N N N -10.295 7.632 -13.778 -0.711 -0.937 3.076  N1  A1B84 1  
A1B84 N3  N2  N 0 1 N N N N N N -9.180  3.219 -7.285  6.352  0.261  -1.027 N3  A1B84 2  
A1B84 C4  C1  C 0 1 Y N N N N N -8.919  3.404 -11.865 2.005  -1.129 0.132  C4  A1B84 3  
A1B84 C5  C2  C 0 1 Y N N N N N -9.405  2.597 -10.855 3.274  -1.628 -0.090 C5  A1B84 4  
A1B84 C6  C3  C 0 1 Y N N N N N -9.395  3.072 -9.553  4.339  -0.764 -0.262 C6  A1B84 5  
A1B84 C7  C4  C 0 1 Y N N N N N -8.968  4.361 -9.267  4.137  0.605  -0.212 C7  A1B84 6  
A1B84 C8  C5  C 0 1 Y N N N N N -8.465  5.182 -10.270 2.872  1.110  0.009  C8  A1B84 7  
A1B84 C10 C6  C 0 1 N N N N N N -9.879  2.414 -8.296  5.808  -1.017 -0.514 C10 A1B84 8  
A1B84 C13 C7  C 0 1 Y N N N N N -6.164  5.631 -17.295 -4.193 1.933  -0.388 C13 A1B84 9  
A1B84 C15 C8  C 0 1 Y N N N N N -8.037  4.889 -18.774 -5.329 -0.166 -0.973 C15 A1B84 10 
A1B84 C17 C9  C 0 1 Y N N N N N -10.199 4.524 -17.776 -4.114 -2.225 -0.778 C17 A1B84 11 
A1B84 C1  C10 C 0 1 N N N N N N -9.596  6.724 -13.841 -0.668 -0.600 1.992  C1  A1B84 12 
A1B84 C2  C11 C 0 1 N N S N N N -8.686  5.543 -13.867 -0.611 -0.163 0.587  C2  A1B84 13 
A1B84 N2  N3  N 0 1 N N N N N N -7.953  5.463 -12.610 0.518  0.752  0.405  N2  A1B84 14 
A1B84 C3  C12 C 0 1 Y N N N N N -8.407  4.670 -11.568 1.800  0.244  0.182  C3  A1B84 15 
A1B84 C9  C13 C 0 1 N N N N N N -9.086  4.600 -7.789  5.469  1.288  -0.430 C9  A1B84 16 
A1B84 C11 C14 C 0 1 Y N N N N N -7.800  5.541 -15.101 -1.893 0.544  0.229  C11 A1B84 17 
A1B84 C12 C15 C 0 1 Y N N N N N -6.460  5.893 -15.031 -1.995 1.897  0.343  C12 A1B84 18 
A1B84 N4  N4  N 0 1 Y N N N N N -5.653  5.911 -16.108 -3.111 2.544  0.035  N4  A1B84 19 
A1B84 C14 C16 C 0 1 Y N N N N N -7.511  5.243 -17.513 -4.197 0.535  -0.529 C14 A1B84 20 
A1B84 C16 C17 C 0 1 Y N N N N N -9.351  4.543 -18.895 -5.275 -1.521 -1.091 C16 A1B84 21 
A1B84 C18 C18 C 0 1 Y N N N N N -9.712  4.822 -16.537 -2.993 -1.577 -0.355 C18 A1B84 22 
A1B84 C19 C19 C 0 1 Y N N N N N -8.359  5.207 -16.370 -3.014 -0.183 -0.212 C19 A1B84 23 
A1B84 H17 H1  H 0 1 N N N N N N -8.263  2.850 -7.132  6.313  0.291  -2.035 H17 A1B84 24 
A1B84 H3  H3  H 0 1 N N N N N N -8.935  3.056 -12.887 1.174  -1.805 0.265  H3  A1B84 25 
A1B84 H4  H4  H 0 1 N N N N N N -9.787  1.611 -11.076 3.434  -2.695 -0.129 H4  A1B84 26 
A1B84 H5  H5  H 0 1 N N N N N N -8.129  6.185 -10.052 2.715  2.178  0.048  H5  A1B84 27 
A1B84 H10 H6  H 0 1 N N N N N N -9.580  1.356 -8.250  5.933  -1.805 -1.257 H10 A1B84 28 
A1B84 H9  H7  H 0 1 N N N N N N -10.971 2.491 -8.192  6.308  -1.293 0.415  H9  A1B84 29 
A1B84 H12 H8  H 0 1 N N N N N N -5.514  5.702 -18.154 -5.080 2.503  -0.623 H12 A1B84 30 
A1B84 H13 H9  H 0 1 N N N N N N -7.398  4.892 -19.645 -6.236 0.366  -1.218 H13 A1B84 31 
A1B84 H15 H10 H 0 1 N N N N N N -11.242 4.272 -17.897 -4.097 -3.299 -0.888 H15 A1B84 32 
A1B84 H1  H11 H 0 1 N N N N N N -9.322  4.648 -13.934 -0.483 -1.031 -0.059 H1  A1B84 33 
A1B84 H2  H12 H 0 1 N N N N N N -7.035  5.137 -12.836 0.376  1.711  0.440  H2  A1B84 34 
A1B84 H7  H13 H 0 1 N N N N N N -8.199  5.115 -7.391  5.877  1.629  0.521  H7  A1B84 35 
A1B84 H6  H14 H 0 1 N N N N N N -9.988  5.181 -7.545  5.353  2.129  -1.115 H6  A1B84 36 
A1B84 H11 H15 H 0 1 N N N N N N -6.046  6.164 -14.071 -1.143 2.460  0.694  H11 A1B84 37 
A1B84 H14 H16 H 0 1 N N N N N N -9.745  4.280 -19.866 -6.147 -2.060 -1.432 H14 A1B84 38 
A1B84 H16 H17 H 0 1 N N N N N N -10.363 4.764 -15.677 -2.099 -2.135 -0.116 H16 A1B84 39 
# 
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 
A1B84 N1  C1  TRIP N N 1  
A1B84 C1  C2  SING N N 2  
A1B84 C2  N2  SING N N 3  
A1B84 N2  C3  SING N N 4  
A1B84 C3  C4  DOUB Y N 5  
A1B84 C4  C5  SING Y N 6  
A1B84 C5  C6  DOUB Y N 7  
A1B84 C6  C7  SING Y N 8  
A1B84 C7  C8  DOUB Y N 9  
A1B84 C7  C9  SING N N 10 
A1B84 C9  N3  SING N N 11 
A1B84 N3  C10 SING N N 12 
A1B84 C2  C11 SING N N 13 
A1B84 C11 C12 DOUB Y N 14 
A1B84 C12 N4  SING Y N 15 
A1B84 N4  C13 DOUB Y N 16 
A1B84 C13 C14 SING Y N 17 
A1B84 C14 C15 DOUB Y N 18 
A1B84 C15 C16 SING Y N 19 
A1B84 C16 C17 DOUB Y N 20 
A1B84 C17 C18 SING Y N 21 
A1B84 C18 C19 DOUB Y N 22 
A1B84 C3  C8  SING Y N 23 
A1B84 C11 C19 SING Y N 24 
A1B84 C6  C10 SING N N 25 
A1B84 C14 C19 SING Y N 26 
A1B84 N3  H17 SING N N 27 
A1B84 C4  H3  SING N N 28 
A1B84 C5  H4  SING N N 29 
A1B84 C8  H5  SING N N 30 
A1B84 C10 H10 SING N N 31 
A1B84 C10 H9  SING N N 32 
A1B84 C13 H12 SING N N 33 
A1B84 C15 H13 SING N N 34 
A1B84 C17 H15 SING N N 35 
A1B84 C2  H1  SING N N 36 
A1B84 N2  H2  SING N N 37 
A1B84 C9  H7  SING N N 38 
A1B84 C9  H6  SING N N 39 
A1B84 C12 H11 SING N N 40 
A1B84 C16 H14 SING N N 41 
A1B84 C18 H16 SING N N 42 
# 
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 
A1B84 SMILES           ACDLabs              14.52   "N#CC(Nc1ccc2CNCc2c1)c1cncc2ccccc21"                                                                                                
A1B84 InChI            InChI                1.06    "InChI=1S/C19H16N4/c20-8-19(18-12-22-10-14-3-1-2-4-17(14)18)23-16-6-5-13-9-21-11-15(13)7-16/h1-7,10,12,19,21,23H,9,11H2/t19-/m0/s1" 
A1B84 InChIKey         InChI                1.06    PZWUNEFUBRWUPG-IBGZPJMESA-N                                                                                                         
A1B84 SMILES_CANONICAL CACTVS               3.385   "N#C[C@@H](Nc1ccc2CNCc2c1)c3cncc4ccccc34"                                                                                           
A1B84 SMILES           CACTVS               3.385   "N#C[CH](Nc1ccc2CNCc2c1)c3cncc4ccccc34"                                                                                             
A1B84 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)cncc2[C@H](C#N)Nc3ccc4c(c3)CNC4"                                                                                        
A1B84 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)cncc2C(C#N)Nc3ccc4c(c3)CNC4"                                                                                            
# 
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 
A1B84 "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-[(2,3-dihydro-1H-isoindol-5-yl)amino](isoquinolin-4-yl)acetonitrile"          
A1B84 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-2-(2,3-dihydro-1~{H}-isoindol-5-ylamino)-2-isoquinolin-4-yl-ethanenitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B84 "Create component" 2025-04-11 RCSB 
A1B84 "Initial release"  2025-04-23 RCSB 
# 
