data_A1B9L
# 
_chem_comp.id                                    A1B9L 
_chem_comp.name                                  "(2R)-(6-chloro-1H-indazol-4-yl)[(2,3-dihydro-1H-isoindol-5-yl)amino]acetonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H14 Cl N5" 
_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                        323.780 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B9L 
_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        7I9Q 
_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 
A1B9L N1  N1  N  0 1 N N N N N N -9.964  7.512 -13.602 -0.336 -1.532 3.022  N1  A1B9L 1  
A1B9L N3  N2  N  0 1 N N N N N N -9.266  2.339 -7.441  6.507  0.794  -0.966 N3  A1B9L 2  
A1B9L C4  C1  C  0 1 Y N N N N N -8.482  5.475 -10.736 2.419  -1.274 0.121  C4  A1B9L 3  
A1B9L C5  C2  C  0 1 Y N N N N N -8.684  5.385 -9.372  3.754  -1.564 -0.082 C5  A1B9L 4  
A1B9L C6  C3  C  0 1 Y N N N N N -9.044  4.159 -8.824  4.671  -0.541 -0.235 C6  A1B9L 5  
A1B9L C7  C4  C  0 1 Y N N N N N -9.250  3.047 -9.632  4.254  0.778  -0.184 C7  A1B9L 6  
A1B9L C8  C5  C  0 1 Y N N N N N -9.044  3.119 -11.004 2.921  1.075  0.019  C8  A1B9L 7  
A1B9L C10 C6  C  0 1 N N N N N N -9.350  3.805 -7.397  6.166  -0.557 -0.465 C10 A1B9L 8  
A1B9L C13 C7  C  0 1 Y N N N N N -9.422  4.381 -17.631 -3.266 1.553  -0.054 C13 A1B9L 9  
A1B9L C15 C8  C  0 1 Y N N N N N -7.158  4.898 -17.247 -3.938 -0.661 -0.672 C15 A1B9L 10 
A1B9L C17 C9  C  0 1 Y N N N N N -7.404  5.042 -15.862 -2.658 -1.133 -0.324 C17 A1B9L 11 
A1B9L C1  C10 C  0 1 N N N N N N -9.587  6.428 -13.720 -0.331 -1.186 1.940  C1  A1B9L 12 
A1B9L C2  C11 C  0 1 N N R N N N -9.190  5.005 -13.932 -0.324 -0.737 0.538  C2  A1B9L 13 
A1B9L N2  N3  N  0 1 N N N N N N -8.329  4.450 -12.906 0.648  0.346  0.377  N2  A1B9L 14 
A1B9L C3  C12 C  0 1 Y N N N N N -8.687  4.358 -11.556 1.998  0.049  0.172  C3  A1B9L 15 
A1B9L C9  C13 C  0 1 N N N N N N -9.679  1.889 -8.778  5.463  1.665  -0.380 C9  A1B9L 16 
A1B9L C11 C14 C  0 1 Y N N N N N -8.711  4.809 -15.360 -1.697 -0.241 0.163  C11 A1B9L 17 
A1B9L C12 C15 C  0 1 Y N N N N N -9.693  4.502 -16.278 -2.003 1.083  0.289  C12 A1B9L 18 
A1B9L CL1 CL1 CL 0 0 N N N N N N -10.772 3.960 -18.636 -3.629 3.243  0.114  CL1 A1B9L 19 
A1B9L C14 C16 C  0 1 Y N N N N N -8.155  4.543 -18.158 -4.230 0.693  -0.531 C14 A1B9L 20 
A1B9L N4  N4  N  0 1 Y N N N N N -5.833  5.102 -17.438 -4.653 -1.745 -1.111 N4  A1B9L 21 
A1B9L N5  N5  N  0 1 Y N N N N N -5.203  5.359 -16.257 -3.843 -2.884 -1.043 N5  A1B9L 22 
A1B9L C16 C17 C  0 1 Y N N N N N -6.129  5.330 -15.312 -2.667 -2.570 -0.581 C16 A1B9L 23 
A1B9L H1  H1  H  0 1 N N N N N N -9.872  1.945 -6.750  6.478  0.823  -1.974 H1  A1B9L 24 
A1B9L H3  H3  H  0 1 N N N N N N -8.165  6.411 -11.172 1.704  -2.074 0.240  H3  A1B9L 25 
A1B9L H4  H4  H  0 1 N N N N N N -8.564  6.254 -8.741  4.082  -2.593 -0.122 H4  A1B9L 26 
A1B9L H5  H5  H  0 1 N N N N N N -9.156  2.245 -11.628 2.597  2.104  0.058  H5  A1B9L 27 
A1B9L H6  H6  H  0 1 N N N N N N -8.606  4.231 -6.708  6.424  -1.311 -1.209 H6  A1B9L 28 
A1B9L H7  H7  H  0 1 N N N N N N -10.355 4.142 -7.105  6.689  -0.755 0.470  H7  A1B9L 29 
A1B9L H8  H8  H  0 1 N N N N N N -10.128 4.434 -13.869 -0.050 -1.571 -0.109 H8  A1B9L 30 
A1B9L H9  H9  H  0 1 N N N N N N -8.126  3.515 -13.198 0.355  1.270  0.412  H9  A1B9L 31 
A1B9L H10 H10 H  0 1 N N N N N N -10.767 1.733 -8.831  5.799  2.061  0.578  H10 A1B9L 32 
A1B9L H11 H11 H  0 1 N N N N N N -9.161  0.963 -9.068  5.226  2.480  -1.063 H11 A1B9L 33 
A1B9L H12 H12 H  0 1 N N N N N N -10.705 4.351 -15.931 -1.257 1.772  0.657  H12 A1B9L 34 
A1B9L H13 H13 H  0 1 N N N N N N -7.949  4.404 -19.209 -5.208 1.067  -0.795 H13 A1B9L 35 
A1B9L H14 H14 H  0 1 N N N N N N -5.377  5.069 -18.327 -5.572 -1.726 -1.419 H14 A1B9L 36 
A1B9L H15 H15 H  0 1 N N N N N N -5.939  5.502 -14.263 -1.843 -3.250 -0.424 H15 A1B9L 37 
# 
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 
A1B9L CL1 C13 SING N N 1  
A1B9L C14 C13 DOUB Y N 2  
A1B9L C14 C15 SING Y N 3  
A1B9L C13 C12 SING Y N 4  
A1B9L N4  C15 SING Y N 5  
A1B9L N4  N5  SING Y N 6  
A1B9L C15 C17 DOUB Y N 7  
A1B9L C12 C11 DOUB Y N 8  
A1B9L N5  C16 DOUB Y N 9  
A1B9L C17 C11 SING Y N 10 
A1B9L C17 C16 SING Y N 11 
A1B9L C11 C2  SING N N 12 
A1B9L C2  C1  SING N N 13 
A1B9L C2  N2  SING N N 14 
A1B9L C1  N1  TRIP N N 15 
A1B9L N2  C3  SING N N 16 
A1B9L C3  C8  DOUB Y N 17 
A1B9L C3  C4  SING Y N 18 
A1B9L C8  C7  SING Y N 19 
A1B9L C4  C5  DOUB Y N 20 
A1B9L C7  C6  DOUB Y N 21 
A1B9L C7  C9  SING N N 22 
A1B9L C5  C6  SING Y N 23 
A1B9L C6  C10 SING N N 24 
A1B9L C9  N3  SING N N 25 
A1B9L N3  C10 SING N N 26 
A1B9L N3  H1  SING N N 27 
A1B9L C4  H3  SING N N 28 
A1B9L C5  H4  SING N N 29 
A1B9L C8  H5  SING N N 30 
A1B9L C10 H6  SING N N 31 
A1B9L C10 H7  SING N N 32 
A1B9L C2  H8  SING N N 33 
A1B9L N2  H9  SING N N 34 
A1B9L C9  H10 SING N N 35 
A1B9L C9  H11 SING N N 36 
A1B9L C12 H12 SING N N 37 
A1B9L C14 H13 SING N N 38 
A1B9L N4  H14 SING N N 39 
A1B9L C16 H15 SING N N 40 
# 
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 
A1B9L SMILES           ACDLabs              14.52   "N#CC(Nc1cc2CNCc2cc1)c1cc(Cl)cc2[NH]ncc12"                                                                                                 
A1B9L InChI            InChI                1.06    "InChI=1S/C17H14ClN5/c18-12-4-14(15-9-21-23-16(15)5-12)17(6-19)22-13-2-1-10-7-20-8-11(10)3-13/h1-5,9,17,20,22H,7-8H2,(H,21,23)/t17-/m0/s1" 
A1B9L InChIKey         InChI                1.06    JYHIVSRGFWRCHH-KRWDZBQOSA-N                                                                                                                
A1B9L SMILES_CANONICAL CACTVS               3.385   "Clc1cc2[nH]ncc2c(c1)[C@@H](Nc3ccc4CNCc4c3)C#N"                                                                                            
A1B9L SMILES           CACTVS               3.385   "Clc1cc2[nH]ncc2c(c1)[CH](Nc3ccc4CNCc4c3)C#N"                                                                                              
A1B9L SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1N[C@@H](C#N)c3cc(cc4c3cn[nH]4)Cl)CNC2"                                                                                          
A1B9L SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1NC(C#N)c3cc(cc4c3cn[nH]4)Cl)CNC2"                                                                                               
# 
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 
A1B9L "SYSTEMATIC NAME" ACDLabs              14.52   "(2R)-(6-chloro-1H-indazol-4-yl)[(2,3-dihydro-1H-isoindol-5-yl)amino]acetonitrile"                 
A1B9L "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-2-(6-chloranyl-1~{H}-indazol-4-yl)-2-(2,3-dihydro-1~{H}-isoindol-5-ylamino)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 
A1B9L "Create component" 2025-04-11 RCSB 
A1B9L "Initial release"  2025-04-23 RCSB 
# 
