data_A1B8S
# 
_chem_comp.id                                    A1B8S 
_chem_comp.name                                  "(2P)-5-chloro-N-(2,3-dihydro-1H-isoindol-5-yl)-2-(1H-1,2,4-triazol-1-yl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H14 Cl N5 O" 
_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                        339.779 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B8S 
_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        7IAB 
_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 
A1B8S N1  N1  N  0 1 N N N N N N -8.908  4.436 -13.306 -0.421 0.998  0.632  N1  A1B8S 1  
A1B8S N3  N2  N  0 1 Y N N N N N -5.933  5.613 -15.718 1.817  -2.167 0.079  N3  A1B8S 2  
A1B8S C4  C1  C  0 1 Y N N N N N -8.940  5.702 -9.818  -3.911 0.988  1.787  C4  A1B8S 3  
A1B8S C5  C2  C  0 1 Y N N N N N -9.201  4.526 -9.129  -4.581 0.767  0.599  C5  A1B8S 4  
A1B8S C6  C3  C  0 1 Y N N N N N -9.376  3.328 -9.809  -3.870 0.620  -0.581 C6  A1B8S 5  
A1B8S C7  C4  C  0 1 Y N N N N N -9.267  3.274 -11.192 -2.492 0.694  -0.573 C7  A1B8S 6  
A1B8S C8  C5  C  0 1 N N N N N N -9.677  2.233 -8.823  -4.858 0.391  -1.703 C8  A1B8S 7  
A1B8S C10 C6  C  0 1 Y N N N N N -8.359  5.152 -15.569 1.779  0.250  -0.132 C10 A1B8S 8  
A1B8S C13 C7  C  0 1 Y N N N N N -8.436  4.889 -18.347 4.550  0.290  0.002  C13 A1B8S 9  
A1B8S C15 C8  C  0 1 Y N N N N N -7.200  5.317 -16.340 2.496  -0.947 0.007  C15 A1B8S 10 
A1B8S C17 C9  C  0 1 Y N N N N N -4.422  5.541 -14.281 0.221  -3.644 0.209  C17 A1B8S 11 
A1B8S O1  O1  O  0 1 N N N N N N -7.812  6.392 -13.642 -0.254 -0.482 -1.016 O1  A1B8S 12 
A1B8S C1  C10 C  0 1 N N N N N N -8.362  5.394 -14.091 0.305  0.229  -0.204 C1  A1B8S 13 
A1B8S C2  C11 C  0 1 Y N N N N N -9.016  4.463 -11.889 -1.817 0.917  0.621  C2  A1B8S 14 
A1B8S C3  C12 C  0 1 Y N N N N N -8.825  5.660 -11.199 -2.532 1.069  1.801  C3  A1B8S 15 
A1B8S N2  N3  N  0 1 N N N N N N -9.241  2.840 -7.556  -6.124 -0.008 -1.046 N2  A1B8S 16 
A1B8S C9  C13 C  0 1 N N N N N N -9.380  4.300 -7.653  -6.054 0.639  0.283  C9  A1B8S 17 
A1B8S C11 C14 C  0 1 Y N N N N N -9.561  4.870 -16.224 2.468  1.463  -0.197 C11 A1B8S 18 
A1B8S C12 C15 C  0 1 Y N N N N N -9.587  4.747 -17.594 3.846  1.476  -0.130 C12 A1B8S 19 
A1B8S CL1 CL1 CL 0 0 N N N N N N -11.092 4.381 -18.392 4.701  2.984  -0.218 CL1 A1B8S 20 
A1B8S C14 C16 C  0 1 Y N N N N N -7.244  5.204 -17.720 3.881  -0.916 0.073  C14 A1B8S 21 
A1B8S C16 C17 C  0 1 Y N N N N N -4.846  6.249 -16.191 2.366  -3.398 0.097  C16 A1B8S 22 
A1B8S N4  N4  N  0 1 Y N N N N N -3.882  6.251 -15.296 1.396  -4.272 0.176  N4  A1B8S 23 
A1B8S N5  N5  N  0 1 Y N N N N N -5.644  5.102 -14.479 0.427  -2.354 0.152  N5  A1B8S 24 
A1B8S H1  H1  H  0 1 N N N N N N -9.272  3.628 -13.770 0.025  1.605  1.243  H1  A1B8S 25 
A1B8S H2  H2  H  0 1 N N N N N N -8.828  6.636 -9.287  -4.467 1.103  2.706  H2  A1B8S 26 
A1B8S H3  H3  H  0 1 N N N N N N -9.373  2.337 -11.718 -1.939 0.579  -1.493 H3  A1B8S 27 
A1B8S H4  H4  H  0 1 N N N N N N -10.751 1.995 -8.804  -5.003 1.311  -2.271 H4  A1B8S 28 
A1B8S H5  H5  H  0 1 N N N N N N -9.103  1.322 -9.049  -4.506 -0.405 -2.359 H5  A1B8S 29 
A1B8S H6  H6  H  0 1 N N N N N N -8.468  4.755 -19.418 5.629  0.309  0.053  H6  A1B8S 30 
A1B8S H7  H7  H  0 1 N N N N N N -3.883  5.347 -13.365 -0.744 -4.122 0.273  H7  A1B8S 31 
A1B8S H8  H8  H  0 1 N N N N N N -8.586  6.561 -11.745 -2.011 1.251  2.730  H8  A1B8S 32 
A1B8S H9  H9  H  0 1 N N N N N N -9.809  2.498 -6.807  -6.922 0.322  -1.568 H9  A1B8S 33 
A1B8S H11 H11 H  0 1 N N N N N N -8.602  4.816 -7.071  -6.547 0.017  1.031  H11 A1B8S 34 
A1B8S H12 H12 H  0 1 N N N N N N -10.373 4.632 -7.314  -6.518 1.625  0.247  H12 A1B8S 35 
A1B8S H13 H13 H  0 1 N N N N N N -10.470 4.749 -15.654 1.923  2.390  -0.300 H13 A1B8S 36 
A1B8S H14 H14 H  0 1 N N N N N N -6.350  5.361 -18.305 4.437  -1.836 0.175  H14 A1B8S 37 
A1B8S H15 H15 H  0 1 N N N N N N -4.775  6.697 -17.171 3.422  -3.622 0.055  H15 A1B8S 38 
# 
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 
A1B8S CL1 C12 SING N N 1  
A1B8S C13 C14 DOUB Y N 2  
A1B8S C13 C12 SING Y N 3  
A1B8S C14 C15 SING Y N 4  
A1B8S C12 C11 DOUB Y N 5  
A1B8S C15 N3  SING N N 6  
A1B8S C15 C10 DOUB Y N 7  
A1B8S C11 C10 SING Y N 8  
A1B8S C16 N3  SING Y N 9  
A1B8S C16 N4  DOUB Y N 10 
A1B8S N3  N5  SING Y N 11 
A1B8S C10 C1  SING N N 12 
A1B8S N4  C17 SING Y N 13 
A1B8S N5  C17 DOUB Y N 14 
A1B8S C1  O1  DOUB N N 15 
A1B8S C1  N1  SING N N 16 
A1B8S N1  C2  SING N N 17 
A1B8S C2  C3  DOUB Y N 18 
A1B8S C2  C7  SING Y N 19 
A1B8S C3  C4  SING Y N 20 
A1B8S C7  C6  DOUB Y N 21 
A1B8S C4  C5  DOUB Y N 22 
A1B8S C6  C5  SING Y N 23 
A1B8S C6  C8  SING N N 24 
A1B8S C5  C9  SING N N 25 
A1B8S C8  N2  SING N N 26 
A1B8S C9  N2  SING N N 27 
A1B8S N1  H1  SING N N 28 
A1B8S C4  H2  SING N N 29 
A1B8S C7  H3  SING N N 30 
A1B8S C8  H4  SING N N 31 
A1B8S C8  H5  SING N N 32 
A1B8S C13 H6  SING N N 33 
A1B8S C17 H7  SING N N 34 
A1B8S C3  H8  SING N N 35 
A1B8S N2  H9  SING N N 36 
A1B8S C9  H11 SING N N 37 
A1B8S C9  H12 SING N N 38 
A1B8S C11 H13 SING N N 39 
A1B8S C14 H14 SING N N 40 
A1B8S C16 H15 SING N N 41 
# 
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 
A1B8S SMILES           ACDLabs              14.52   "Clc1cc(c(cc1)n1cncn1)C(=O)Nc1cc2CNCc2cc1"                                                                                       
A1B8S InChI            InChI                1.06    "InChI=1S/C17H14ClN5O/c18-13-2-4-16(23-10-20-9-21-23)15(6-13)17(24)22-14-3-1-11-7-19-8-12(11)5-14/h1-6,9-10,19H,7-8H2,(H,22,24)" 
A1B8S InChIKey         InChI                1.06    LLQKJCZAMTUJAP-UHFFFAOYSA-N                                                                                                      
A1B8S SMILES_CANONICAL CACTVS               3.385   "Clc1ccc(n2cncn2)c(c1)C(=O)Nc3ccc4CNCc4c3"                                                                                       
A1B8S SMILES           CACTVS               3.385   "Clc1ccc(n2cncn2)c(c1)C(=O)Nc3ccc4CNCc4c3"                                                                                       
A1B8S SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1NC(=O)c3cc(ccc3n4cncn4)Cl)CNC2"                                                                                       
A1B8S SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1NC(=O)c3cc(ccc3n4cncn4)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 
A1B8S "SYSTEMATIC NAME" ACDLabs              14.52   "(2P)-5-chloro-N-(2,3-dihydro-1H-isoindol-5-yl)-2-(1H-1,2,4-triazol-1-yl)benzamide"  
A1B8S "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-chloranyl-~{N}-(2,3-dihydro-1~{H}-isoindol-5-yl)-2-(1,2,4-triazol-1-yl)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 
A1B8S "Create component" 2025-04-11 RCSB 
A1B8S "Initial release"  2025-04-23 RCSB 
# 
