data_A1B8T
# 
_chem_comp.id                                    A1B8T 
_chem_comp.name                                  "(2R)-2-(6-chloro-1H-indazol-4-yl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]-N-(oxan-4-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H24 Cl N5 O2" 
_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                        425.911 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B8T 
_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        7IAA 
_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 
A1B8T N1  N1  N  0 1 N N N N N N -5.996  3.196 -12.225 -2.467 1.105  0.345  N1  A1B8T 1  
A1B8T N3  N2  N  0 1 N N N N N N -8.855  2.230 -7.209  7.099  1.334  -0.131 N3  A1B8T 2  
A1B8T C4  C1  C  0 1 N N N N N N -3.253  1.291 -10.407 -5.628 1.508  -1.706 C4  A1B8T 3  
A1B8T C5  C2  C  0 1 N N N N N N -2.825  1.123 -12.740 -6.033 2.379  0.491  C5  A1B8T 4  
A1B8T C6  C3  C  0 1 N N N N N N -4.110  1.813 -13.150 -4.718 1.798  1.016  C6  A1B8T 5  
A1B8T C7  C4  C  0 1 N N R N N N -7.688  4.166 -13.643 -0.027 0.724  0.214  C7  A1B8T 6  
A1B8T C8  C5  C  0 1 Y N N N N N -8.871  4.072 -11.475 2.392  1.157  -0.105 C8  A1B8T 7  
A1B8T C10 C6  C  0 1 Y N N N N N -8.403  5.164 -9.369  3.907  0.729  1.704  C10 A1B8T 8  
A1B8T C13 C7  C  0 1 Y N N N N N -9.206  2.886 -10.803 3.457  1.574  -0.894 C13 A1B8T 9  
A1B8T C15 C8  C  0 1 N N N N N N -8.816  3.703 -7.232  6.448  1.244  1.195  C15 A1B8T 10 
A1B8T C17 C9  C  0 1 Y N N N N N -9.024  4.052 -15.846 0.402  -1.454 -0.913 C17 A1B8T 11 
A1B8T C20 C10 C  0 1 Y N N N N N -6.760  4.582 -17.341 -0.975 -2.876 1.034  C20 A1B8T 12 
A1B8T C21 C11 C  0 1 Y N N N N N -5.287  4.694 -15.672 -1.551 -1.080 2.341  C21 A1B8T 13 
A1B8T C22 C12 C  0 1 Y N N N N N -6.667  4.518 -15.940 -0.849 -1.476 1.125  C22 A1B8T 14 
A1B8T O1  O1  O  0 1 N N N N N N -7.088  1.815 -13.653 -1.273 2.117  -1.227 O1  A1B8T 15 
A1B8T C1  C13 C  0 1 N N N N N N -6.853  2.941 -13.219 -1.299 1.365  -0.275 C1  A1B8T 16 
A1B8T C2  C14 C  0 1 N N N N N N -4.687  2.594 -11.981 -3.704 1.729  -0.131 C2  A1B8T 17 
A1B8T C3  C15 C  0 1 N N N N N N -4.640  1.840 -10.662 -4.296 0.892  -1.269 C3  A1B8T 18 
A1B8T O2  O2  O  0 1 N N N N N N -2.354  1.594 -11.474 -6.512 1.571  -0.586 O2  A1B8T 19 
A1B8T N2  N3  N  0 1 N N N N N N -8.906  4.117 -12.869 1.094  1.164  -0.620 N2  A1B8T 20 
A1B8T C9  C16 C  0 1 Y N N N N N -8.413  5.185 -10.754 2.622  0.735  1.199  C9  A1B8T 21 
A1B8T C11 C17 C  0 1 Y N N N N N -8.743  3.990 -8.706  4.965  1.144  0.916  C11 A1B8T 22 
A1B8T C12 C18 C  0 1 Y N N N N N -9.137  2.862 -9.415  4.739  1.567  -0.383 C12 A1B8T 23 
A1B8T C14 C19 C  0 1 N N N N N N -9.488  1.762 -8.452  6.067  1.956  -0.992 C14 A1B8T 24 
A1B8T C16 C20 C  0 1 Y N N N N N -7.820  4.245 -15.165 -0.156 -0.776 0.131  C16 A1B8T 25 
A1B8T C18 C21 C  0 1 Y N N N N N -9.078  4.148 -17.248 0.285  -2.837 -1.003 C18 A1B8T 26 
A1B8T CL1 CL1 CL 0 0 N N N N N N -10.579 3.882 -18.098 1.005  -3.675 -2.342 CL1 A1B8T 27 
A1B8T C19 C22 C  0 1 Y N N N N N -7.961  4.399 -18.018 -0.397 -3.547 -0.040 C19 A1B8T 28 
A1B8T N4  N4  N  0 1 Y N N N N N -5.504  4.762 -17.815 -1.691 -3.280 2.131  N4  A1B8T 29 
A1B8T N5  N5  N  0 1 Y N N N N N -4.601  4.823 -16.795 -2.014 -2.159 2.903  N5  A1B8T 30 
A1B8T H1  H1  H  0 1 N N N N N N -6.288  3.887 -11.564 -2.490 0.501  1.103  H1  A1B8T 31 
A1B8T H2  H2  H  0 1 N N N N N N -9.387  1.919 -6.421  7.352  0.419  -0.473 H2  A1B8T 32 
A1B8T H4  H4  H  0 1 N N N N N N -3.318  0.198 -10.297 -5.455 2.513  -2.090 H4  A1B8T 33 
A1B8T H5  H5  H  0 1 N N N N N N -2.862  1.731 -9.478  -6.074 0.892  -2.487 H5  A1B8T 34 
A1B8T H6  H6  H  0 1 N N N N N N -3.007  0.040 -12.673 -6.771 2.391  1.293  H6  A1B8T 35 
A1B8T H7  H7  H  0 1 N N N N N N -2.056  1.319 -13.502 -5.865 3.396  0.136  H7  A1B8T 36 
A1B8T H8  H8  H  0 1 N N N N N N -3.902  2.504 -13.980 -4.328 2.438  1.808  H8  A1B8T 37 
A1B8T H9  H9  H  0 1 N N N N N N -4.839  1.057 -13.476 -4.893 0.797  1.409  H9  A1B8T 38 
A1B8T H10 H10 H  0 1 N N N N N N -7.124  5.056 -13.327 0.153  1.016  1.249  H10 A1B8T 39 
A1B8T H11 H11 H  0 1 N N N N N N -8.134  6.049 -8.811  4.086  0.400  2.717  H11 A1B8T 40 
A1B8T H12 H12 H  0 1 N N N N N N -9.512  2.009 -11.354 3.281  1.903  -1.908 H12 A1B8T 41 
A1B8T H13 H13 H  0 1 N N N N N N -7.930  4.088 -6.705  6.792  0.355  1.724  H13 A1B8T 42 
A1B8T H14 H14 H  0 1 N N N N N N -9.724  4.134 -6.785  6.663  2.137  1.782  H14 A1B8T 43 
A1B8T H15 H15 H  0 1 N N N N N N -9.922  3.827 -15.290 0.936  -0.911 -1.679 H15 A1B8T 44 
A1B8T H16 H16 H  0 1 N N N N N N -4.854  4.719 -14.683 -1.652 -0.072 2.718  H16 A1B8T 45 
A1B8T H17 H17 H  0 1 N N N N N N -3.999  3.441 -11.844 -3.490 2.735  -0.490 H17 A1B8T 46 
A1B8T H18 H18 H  0 1 N N N N N N -4.913  2.524 -9.845  -4.463 -0.128 -0.923 H18 A1B8T 47 
A1B8T H19 H19 H  0 1 N N N N N N -5.357  1.007 -10.697 -3.605 0.883  -2.112 H19 A1B8T 48 
A1B8T H20 H20 H  0 1 N N N N N N -9.431  4.932 -13.114 0.935  1.460  -1.530 H20 A1B8T 49 
A1B8T H21 H21 H  0 1 N N N N N N -8.067  6.062 -11.281 1.797  0.410  1.815  H21 A1B8T 50 
A1B8T H22 H22 H  0 1 N N N N N N -10.577 1.666 -8.334  6.179  3.040  -0.991 H22 A1B8T 51 
A1B8T H23 H23 H  0 1 N N N N N N -9.068  0.798 -8.776  6.142  1.569  -2.009 H23 A1B8T 52 
A1B8T H24 H24 H  0 1 N N N N N N -8.017  4.451 -19.095 -0.486 -4.621 -0.120 H24 A1B8T 53 
A1B8T H25 H25 H  0 1 N N N N N N -5.270  4.840 -18.784 -1.935 -4.195 2.338  H25 A1B8T 54 
# 
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 
A1B8T CL1 C18 SING N N 1  
A1B8T C19 C20 DOUB Y N 2  
A1B8T C19 C18 SING Y N 3  
A1B8T N4  C20 SING Y N 4  
A1B8T N4  N5  SING Y N 5  
A1B8T C20 C22 SING Y N 6  
A1B8T C18 C17 DOUB Y N 7  
A1B8T N5  C21 DOUB Y N 8  
A1B8T C22 C21 SING Y N 9  
A1B8T C22 C16 DOUB Y N 10 
A1B8T C17 C16 SING Y N 11 
A1B8T C16 C7  SING N N 12 
A1B8T O1  C1  DOUB N N 13 
A1B8T C7  C1  SING N N 14 
A1B8T C7  N2  SING N N 15 
A1B8T C1  N1  SING N N 16 
A1B8T C6  C5  SING N N 17 
A1B8T C6  C2  SING N N 18 
A1B8T N2  C8  SING N N 19 
A1B8T C5  O2  SING N N 20 
A1B8T N1  C2  SING N N 21 
A1B8T C2  C3  SING N N 22 
A1B8T C8  C13 DOUB Y N 23 
A1B8T C8  C9  SING Y N 24 
A1B8T O2  C4  SING N N 25 
A1B8T C13 C12 SING Y N 26 
A1B8T C9  C10 DOUB Y N 27 
A1B8T C3  C4  SING N N 28 
A1B8T C12 C11 DOUB Y N 29 
A1B8T C12 C14 SING N N 30 
A1B8T C10 C11 SING Y N 31 
A1B8T C11 C15 SING N N 32 
A1B8T C14 N3  SING N N 33 
A1B8T C15 N3  SING N N 34 
A1B8T N1  H1  SING N N 35 
A1B8T N3  H2  SING N N 36 
A1B8T C4  H4  SING N N 37 
A1B8T C4  H5  SING N N 38 
A1B8T C5  H6  SING N N 39 
A1B8T C5  H7  SING N N 40 
A1B8T C6  H8  SING N N 41 
A1B8T C6  H9  SING N N 42 
A1B8T C7  H10 SING N N 43 
A1B8T C10 H11 SING N N 44 
A1B8T C13 H12 SING N N 45 
A1B8T C15 H13 SING N N 46 
A1B8T C15 H14 SING N N 47 
A1B8T C17 H15 SING N N 48 
A1B8T C21 H16 SING N N 49 
A1B8T C2  H17 SING N N 50 
A1B8T C3  H18 SING N N 51 
A1B8T C3  H19 SING N N 52 
A1B8T N2  H20 SING N N 53 
A1B8T C9  H21 SING N N 54 
A1B8T C14 H22 SING N N 55 
A1B8T C14 H23 SING N N 56 
A1B8T C19 H24 SING N N 57 
A1B8T N4  H25 SING N N 58 
# 
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 
A1B8T SMILES           ACDLabs              14.52   "O=C(NC1CCOCC1)C(Nc1cc2CNCc2cc1)c1cc(Cl)cc2[NH]ncc21"                                                                                                                                       
A1B8T InChI            InChI                1.06    "InChI=1S/C22H24ClN5O2/c23-15-8-18(19-12-25-28-20(19)9-15)21(22(29)27-16-3-5-30-6-4-16)26-17-2-1-13-10-24-11-14(13)7-17/h1-2,7-9,12,16,21,24,26H,3-6,10-11H2,(H,25,28)(H,27,29)/t21-/m1/s1" 
A1B8T InChIKey         InChI                1.06    SXMYZXOHVWFIQO-OAQYLSRUSA-N                                                                                                                                                                 
A1B8T SMILES_CANONICAL CACTVS               3.385   "Clc1cc2[nH]ncc2c(c1)[C@@H](Nc3ccc4CNCc4c3)C(=O)NC5CCOCC5"                                                                                                                                  
A1B8T SMILES           CACTVS               3.385   "Clc1cc2[nH]ncc2c(c1)[CH](Nc3ccc4CNCc4c3)C(=O)NC5CCOCC5"                                                                                                                                    
A1B8T SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1N[C@H](c3cc(cc4c3cn[nH]4)Cl)C(=O)NC5CCOCC5)CNC2"                                                                                                                                 
A1B8T SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1NC(c3cc(cc4c3cn[nH]4)Cl)C(=O)NC5CCOCC5)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 
A1B8T "SYSTEMATIC NAME" ACDLabs              14.52   "(2R)-2-(6-chloro-1H-indazol-4-yl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]-N-(oxan-4-yl)acetamide"               
A1B8T "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)-~{N}-(oxan-4-yl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B8T "Create component" 2025-04-11 RCSB 
A1B8T "Initial release"  2025-04-23 RCSB 
# 
