data_A1B80
# 
_chem_comp.id                                    A1B80 
_chem_comp.name                                  "(2R)-2-(6-chloro-1H-indazol-4-yl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]-N-[(4-methylbenzene-1-sulfonyl)methyl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H24 Cl N5 O3 S" 
_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                        510.008 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B80 
_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        7IAL 
_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 
A1B80 N1  N1  N  0 1 N N N N N N -6.131  3.156 -13.603 1.225  1.832  -0.833 N1  A1B80 1  
A1B80 N3  N2  N  0 1 N N N N N N -9.074  2.915 -7.392  -8.201 0.553  -0.516 N3  A1B80 2  
A1B80 C4  C1  C  0 1 Y N N N N N -3.013  5.408 -14.732 5.334  0.979  -0.535 C4  A1B80 3  
A1B80 C5  C2  C  0 1 Y N N N N N -2.763  4.357 -13.866 4.135  0.870  0.143  C5  A1B80 4  
A1B80 C6  C3  C  0 1 N N N N N N -5.208  3.271 -14.720 2.257  2.846  -0.603 C6  A1B80 5  
A1B80 C7  C4  C  0 1 N N N N N N -7.441  3.194 -13.826 0.014  1.960  -0.257 C7  A1B80 6  
A1B80 C8  C5  C  0 1 N N R N N N -8.035  4.614 -13.892 -1.050 0.920  -0.499 C8  A1B80 7  
A1B80 C10 C6  C  0 1 Y N N N N N -8.663  5.853 -10.950 -3.595 0.018  -1.333 C10 A1B80 8  
A1B80 C13 C7  C  0 1 Y N N N N N -9.362  3.529 -9.596  -5.891 0.712  0.053  C13 A1B80 9  
A1B80 C15 C8  C  0 1 N N N N N N -9.689  2.423 -8.635  -7.289 0.918  0.591  C15 A1B80 10 
A1B80 C17 C9  C  0 1 Y N N N N N -8.243  5.042 -15.340 -0.559 -0.421 -0.019 C17 A1B80 11 
A1B80 C20 C10 C  0 1 Y N N N N N -8.414  5.700 -18.110 0.342  -2.901 0.881  C20 A1B80 12 
A1B80 C21 C11 C  0 1 Y N N N N N -7.386  6.194 -17.308 0.760  -2.431 -0.361 C21 A1B80 13 
A1B80 C22 C12 C  0 1 Y N N N N N -6.125  6.568 -15.504 0.912  -0.975 -2.129 C22 A1B80 14 
A1B80 C24 C13 C  0 1 Y N N N N N -1.915  4.521 -12.780 3.563  -0.373 0.341  C24 A1B80 15 
A1B80 C1  C14 C  0 1 N N N N N N -0.821  8.132 -13.244 6.075  -2.634 -1.342 C1  A1B80 16 
A1B80 C2  C15 C  0 1 Y N N N N N -1.514  6.808 -13.451 5.390  -1.398 -0.819 C2  A1B80 17 
A1B80 C3  C16 C  0 1 Y N N N N N -2.381  6.619 -14.517 5.962  -0.155 -1.015 C3  A1B80 18 
A1B80 S1  S1  S  0 1 N N N N N N -3.607  2.821 -14.094 3.335  2.315  0.756  S1  A1B80 19 
A1B80 O1  O1  O  0 1 N N N N N N -3.803  2.210 -12.810 2.561  1.849  1.853  O1  A1B80 20 
A1B80 O2  O2  O  0 1 N N N N N N -2.957  2.064 -15.116 4.391  3.246  0.948  O2  A1B80 21 
A1B80 O3  O3  O  0 1 N N N N N N -8.107  2.192 -14.058 -0.221 2.913  0.456  O3  A1B80 22 
A1B80 N2  N3  N  0 1 N N N N N N -9.187  4.763 -13.037 -2.266 1.286  0.233  N2  A1B80 23 
A1B80 C9  C17 C  0 1 Y N N N N N -9.079  4.717 -11.654 -3.509 0.824  -0.205 C9  A1B80 24 
A1B80 C11 C18 C  0 1 Y N N N N N -8.634  5.834 -9.565  -4.826 -0.437 -1.763 C11 A1B80 25 
A1B80 C12 C19 C  0 1 Y N N N N N -8.959  4.659 -8.897  -5.973 -0.091 -1.072 C12 A1B80 26 
A1B80 C14 C20 C  0 1 Y N N N N N -9.382  3.528 -10.982 -4.662 1.169  0.488  C14 A1B80 27 
A1B80 C16 C21 C  0 1 N N N N N N -9.036  4.386 -7.422  -7.427 -0.434 -1.304 C16 A1B80 28 
A1B80 C18 C22 C  0 1 Y N N N N N -9.278  4.553 -16.137 -0.960 -0.903 1.193  C18 A1B80 29 
A1B80 C19 C23 C  0 1 Y N N N N N -9.352  4.889 -17.497 -0.513 -2.140 1.646  C19 A1B80 30 
A1B80 CL1 CL1 CL 0 0 N N N N N N -10.670 4.286 -18.473 -1.039 -2.730 3.192  CL1 A1B80 31 
A1B80 N4  N4  N  0 1 Y N N N N N -6.347  7.015 -17.597 1.582  -2.932 -1.337 N4  A1B80 32 
A1B80 N5  N5  N  0 1 Y N N N N N -5.563  7.227 -16.502 1.645  -2.019 -2.395 N5  A1B80 33 
A1B80 C23 C24 C  0 1 Y N N N N N -7.277  5.872 -15.945 0.306  -1.179 -0.817 C23 A1B80 34 
A1B80 C25 C25 C  0 1 Y N N N N N -1.296  5.744 -12.589 4.191  -1.507 -0.140 C25 A1B80 35 
A1B80 H1  H1  H  0 1 N N N N N N -5.782  3.049 -12.672 1.413  1.070  -1.403 H1  A1B80 36 
A1B80 H2  H2  H  0 1 N N N N N N -9.614  2.610 -6.608  -9.053 0.145  -0.163 H2  A1B80 37 
A1B80 H4  H4  H  0 1 N N N N N N -3.692  5.284 -15.563 5.779  1.950  -0.693 H4  A1B80 38 
A1B80 H5  H5  H  0 1 N N N N N N -5.193  4.304 -15.096 2.850  2.973  -1.508 H5  A1B80 39 
A1B80 H6  H6  H  0 1 N N N N N N -5.505  2.590 -15.531 1.784  3.793  -0.343 H6  A1B80 40 
A1B80 H7  H7  H  0 1 N N N N N N -7.256  5.280 -13.492 -1.270 0.866  -1.565 H7  A1B80 41 
A1B80 H8  H8  H  0 1 N N N N N N -8.365  6.742 -11.485 -2.700 -0.252 -1.874 H8  A1B80 42 
A1B80 H9  H9  H  0 1 N N N N N N -10.776 2.298 -8.522  -7.434 1.961  0.870  H9  A1B80 43 
A1B80 H10 H10 H  0 1 N N N N N N -9.242  1.470 -8.954  -7.461 0.270  1.450  H10 A1B80 44 
A1B80 H11 H11 H  0 1 N N N N N N -8.475  5.940 -19.161 0.683  -3.861 1.241  H11 A1B80 45 
A1B80 H12 H12 H  0 1 N N N N N N -5.756  6.561 -14.489 0.777  -0.113 -2.766 H12 A1B80 46 
A1B80 H13 H13 H  0 1 N N N N N N -1.740  3.706 -12.093 2.627  -0.459 0.872  H13 A1B80 47 
A1B80 H14 H14 H  0 1 N N N N N N -1.442  8.775 -12.603 5.729  -2.839 -2.356 H14 A1B80 48 
A1B80 H15 H15 H  0 1 N N N N N N 0.153   7.964 -12.761 7.153  -2.476 -1.352 H15 A1B80 49 
A1B80 H16 H16 H  0 1 N N N N N N -0.668  8.622 -14.217 5.837  -3.481 -0.699 H16 A1B80 50 
A1B80 H17 H17 H  0 1 N N N N N N -2.567  7.438 -15.196 6.899  -0.070 -1.546 H17 A1B80 51 
A1B80 H18 H18 H  0 1 N N N N N N -9.589  5.652 -13.258 -2.207 1.848  1.021  H18 A1B80 52 
A1B80 H19 H19 H  0 1 N N N N N N -8.362  6.721 -9.011  -4.893 -1.063 -2.640 H19 A1B80 53 
A1B80 H20 H20 H  0 1 N N N N N N -9.626  2.630 -11.530 -4.599 1.795  1.366  H20 A1B80 54 
A1B80 H21 H21 H  0 1 N N N N N N -8.152  4.775 -6.896  -7.637 -1.444 -0.952 H21 A1B80 55 
A1B80 H22 H22 H  0 1 N N N N N N -9.946  4.820 -6.981  -7.671 -0.345 -2.362 H22 A1B80 56 
A1B80 H23 H23 H  0 1 N N N N N N -10.029 3.910 -15.703 -1.630 -0.319 1.806  H23 A1B80 57 
A1B80 H24 H24 H  0 1 N N N N N N -6.177  7.414 -18.498 2.046  -3.783 -1.300 H24 A1B80 58 
A1B80 H25 H25 H  0 1 N N N N N N -0.628  5.873 -11.750 3.745  -2.478 0.015  H25 A1B80 59 
# 
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 
A1B80 CL1 C19 SING N N 1  
A1B80 C20 C19 DOUB Y N 2  
A1B80 C20 C21 SING Y N 3  
A1B80 N4  C21 SING Y N 4  
A1B80 N4  N5  SING Y N 5  
A1B80 C19 C18 SING Y N 6  
A1B80 C21 C23 DOUB Y N 7  
A1B80 N5  C22 DOUB Y N 8  
A1B80 C18 C17 DOUB Y N 9  
A1B80 C23 C22 SING Y N 10 
A1B80 C23 C17 SING Y N 11 
A1B80 C17 C8  SING N N 12 
A1B80 O2  S1  DOUB N N 13 
A1B80 C4  C3  DOUB Y N 14 
A1B80 C4  C5  SING Y N 15 
A1B80 C6  S1  SING N N 16 
A1B80 C6  N1  SING N N 17 
A1B80 C3  C2  SING Y N 18 
A1B80 S1  C5  SING N N 19 
A1B80 S1  O1  DOUB N N 20 
A1B80 O3  C7  DOUB N N 21 
A1B80 C8  C7  SING N N 22 
A1B80 C8  N2  SING N N 23 
A1B80 C5  C24 DOUB Y N 24 
A1B80 C7  N1  SING N N 25 
A1B80 C2  C1  SING N N 26 
A1B80 C2  C25 DOUB Y N 27 
A1B80 N2  C9  SING N N 28 
A1B80 C24 C25 SING Y N 29 
A1B80 C9  C14 DOUB Y N 30 
A1B80 C9  C10 SING Y N 31 
A1B80 C14 C13 SING Y N 32 
A1B80 C10 C11 DOUB Y N 33 
A1B80 C13 C12 DOUB Y N 34 
A1B80 C13 C15 SING N N 35 
A1B80 C11 C12 SING Y N 36 
A1B80 C12 C16 SING N N 37 
A1B80 C15 N3  SING N N 38 
A1B80 C16 N3  SING N N 39 
A1B80 N1  H1  SING N N 40 
A1B80 N3  H2  SING N N 41 
A1B80 C4  H4  SING N N 42 
A1B80 C6  H5  SING N N 43 
A1B80 C6  H6  SING N N 44 
A1B80 C8  H7  SING N N 45 
A1B80 C10 H8  SING N N 46 
A1B80 C15 H9  SING N N 47 
A1B80 C15 H10 SING N N 48 
A1B80 C20 H11 SING N N 49 
A1B80 C22 H12 SING N N 50 
A1B80 C24 H13 SING N N 51 
A1B80 C1  H14 SING N N 52 
A1B80 C1  H15 SING N N 53 
A1B80 C1  H16 SING N N 54 
A1B80 C3  H17 SING N N 55 
A1B80 N2  H18 SING N N 56 
A1B80 C11 H19 SING N N 57 
A1B80 C14 H20 SING N N 58 
A1B80 C16 H21 SING N N 59 
A1B80 C16 H22 SING N N 60 
A1B80 C18 H23 SING N N 61 
A1B80 N4  H24 SING N N 62 
A1B80 C25 H25 SING N N 63 
# 
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 
A1B80 SMILES           ACDLabs              14.52   "Cc1ccc(cc1)S(=O)(=O)CNC(=O)C(Nc1cc2CNCc2cc1)c1cc(Cl)cc2[NH]ncc12"                                                                                                                                       
A1B80 InChI            InChI                1.06    "InChI=1S/C25H24ClN5O3S/c1-15-2-6-20(7-3-15)35(33,34)14-28-25(32)24(21-9-18(26)10-23-22(21)13-29-31-23)30-19-5-4-16-11-27-12-17(16)8-19/h2-10,13,24,27,30H,11-12,14H2,1H3,(H,28,32)(H,29,31)/t24-/m1/s1" 
A1B80 InChIKey         InChI                1.06    LXTWVGVAFKRLDJ-XMMPIXPASA-N                                                                                                                                                                              
A1B80 SMILES_CANONICAL CACTVS               3.385   "Cc1ccc(cc1)[S](=O)(=O)CNC(=O)[C@H](Nc2ccc3CNCc3c2)c4cc(Cl)cc5[nH]ncc45"                                                                                                                                 
A1B80 SMILES           CACTVS               3.385   "Cc1ccc(cc1)[S](=O)(=O)CNC(=O)[CH](Nc2ccc3CNCc3c2)c4cc(Cl)cc5[nH]ncc45"                                                                                                                                  
A1B80 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(cc1)S(=O)(=O)CNC(=O)[C@@H](c2cc(cc3c2cn[nH]3)Cl)Nc4ccc5c(c4)CNC5"                                                                                                                                
A1B80 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(cc1)S(=O)(=O)CNC(=O)C(c2cc(cc3c2cn[nH]3)Cl)Nc4ccc5c(c4)CNC5"                                                                                                                                     
# 
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 
A1B80 "SYSTEMATIC NAME" ACDLabs              14.52   "(2R)-2-(6-chloro-1H-indazol-4-yl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]-N-[(4-methylbenzene-1-sulfonyl)methyl]acetamide"           
A1B80 "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}-[(4-methylphenyl)sulfonylmethyl]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 
A1B80 "Create component" 2025-04-11 RCSB 
A1B80 "Initial release"  2025-04-23 RCSB 
# 
