data_A1JHN
# 
_chem_comp.id                                    A1JHN 
_chem_comp.name                                  "6-chloranyl-~{N}-(2,3-dihydro-1~{H}-isoindol-5-yl)-1~{H}-indazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H13 Cl N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-18 
_chem_comp.pdbx_modified_date                    2025-07-18 
_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                        312.754 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JHN 
_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        9RM6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JHN C1  C1  C  0 1 N N N N N N -8.218  5.466 -14.166 0.251  0.486  -0.023 C1  A1JHN 1  
A1JHN N3  N1  N  0 1 Y N N N N N -6.061  5.732 -18.367 4.701  2.059  -0.250 N3  A1JHN 2  
A1JHN C12 C2  C  0 1 Y N N N N N -9.606  4.968 -17.737 3.468  -1.455 0.075  C12 A1JHN 3  
A1JHN O1  O1  O  0 1 N N N N N N -7.362  6.192 -13.669 -0.115 1.642  -0.119 O1  A1JHN 4  
A1JHN N1  N2  N  0 1 N N N N N N -9.042  4.752 -13.394 -0.659 -0.502 0.081  N1  A1JHN 5  
A1JHN C2  C3  C  0 1 Y N N N N N -9.071  4.775 -11.948 -2.018 -0.193 0.192  C2  A1JHN 6  
A1JHN C3  C4  C  0 1 Y N N N N N -8.883  5.949 -11.217 -2.418 0.957  0.860  C3  A1JHN 7  
A1JHN C4  C5  C  0 1 Y N N N N N -8.894  5.944 -9.837  -3.761 1.259  0.968  C4  A1JHN 8  
A1JHN C5  C6  C  0 1 Y N N N N N -9.030  4.746 -9.165  -4.708 0.420  0.412  C5  A1JHN 9  
A1JHN C6  C7  C  0 1 Y N N N N N -9.200  3.563 -9.874  -4.313 -0.728 -0.255 C6  A1JHN 10 
A1JHN C7  C8  C  0 1 Y N N N N N -9.240  3.571 -11.267 -2.971 -1.032 -0.371 C7  A1JHN 11 
A1JHN C8  C9  C  0 1 N N N N N N -9.433  2.409 -8.949  -5.552 -1.439 -0.750 C8  A1JHN 12 
A1JHN N2  N3  N  0 1 N N N N N N -9.101  2.982 -7.613  -6.636 -0.432 -0.705 N2  A1JHN 13 
A1JHN C9  C10 C  0 1 N N N N N N -9.039  4.486 -7.686  -6.218 0.492  0.374  C9  A1JHN 14 
A1JHN C10 C11 C  0 1 Y N N N N N -8.348  5.318 -15.669 1.690  0.167  -0.025 C10 A1JHN 15 
A1JHN C11 C12 C  0 1 Y N N N N N -9.543  5.018 -16.333 2.115  -1.152 0.079  C11 A1JHN 16 
A1JHN CL1 CL1 CL 0 0 N N N N N N -11.152 4.582 -18.451 3.978  -3.109 0.206  CL1 A1JHN 17 
A1JHN C13 C13 C  0 1 Y N N N N N -8.488  5.184 -18.520 4.414  -0.456 -0.030 C13 A1JHN 18 
A1JHN C14 C14 C  0 1 Y N N N N N -7.291  5.483 -17.881 4.018  0.875  -0.135 C14 A1JHN 19 
A1JHN N4  N4  N  0 1 Y N N N N N -5.149  5.943 -17.384 3.763  3.096  -0.319 N4  A1JHN 20 
A1JHN C15 C15 C  0 1 Y N N N N N -5.825  5.850 -16.239 2.559  2.603  -0.256 C15 A1JHN 21 
A1JHN C16 C16 C  0 1 Y N N N N N -7.189  5.549 -16.472 2.650  1.199  -0.134 C16 A1JHN 22 
A1JHN H12 H1  H  0 1 N N N N N N -5.843  5.759 -19.343 5.666  2.161  -0.275 H12 A1JHN 23 
A1JHN H1  H2  H  0 1 N N N N N N -9.694  4.150 -13.855 -0.371 -1.429 0.078  H1  A1JHN 24 
A1JHN H2  H3  H  0 1 N N N N N N -8.726  6.880 -11.742 -1.679 1.613  1.296  H2  A1JHN 25 
A1JHN H3  H4  H  0 1 N N N N N N -8.797  6.869 -9.288  -4.073 2.153  1.488  H3  A1JHN 26 
A1JHN H4  H5  H  0 1 N N N N N N -9.400  2.653 -11.813 -2.663 -1.925 -0.896 H4  A1JHN 27 
A1JHN H5  H6  H  0 1 N N N N N N -10.481 2.076 -8.988  -5.404 -1.788 -1.772 H5  A1JHN 28 
A1JHN H6  H7  H  0 1 N N N N N N -8.771  1.565 -9.194  -5.791 -2.278 -0.096 H6  A1JHN 29 
A1JHN H7  H8  H  0 1 N N N N N N -9.805  2.713 -6.955  -6.715 0.053  -1.586 H7  A1JHN 30 
A1JHN H9  H10 H  0 1 N N N N N N -9.919  4.943 -7.209  -6.635 0.170  1.328  H9  A1JHN 31 
A1JHN H8  H11 H  0 1 N N N N N N -8.124  4.869 -7.211  -6.540 1.508  0.145  H8  A1JHN 32 
A1JHN H10 H12 H  0 1 N N N N N N -10.434 4.821 -15.756 1.388  -1.946 0.162  H10 A1JHN 33 
A1JHN H11 H13 H  0 1 N N N N N N -8.543  5.122 -19.597 5.464  -0.707 -0.031 H11 A1JHN 34 
A1JHN H13 H14 H  0 1 N N N N N N -5.389  5.987 -15.260 1.642  3.174  -0.287 H13 A1JHN 35 
# 
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 
A1JHN O1  C1  DOUB N N 1  
A1JHN C1  N1  SING N N 2  
A1JHN N1  C2  SING N N 3  
A1JHN C2  C3  DOUB Y N 4  
A1JHN C3  C4  SING Y N 5  
A1JHN C4  C5  DOUB Y N 6  
A1JHN C5  C6  SING Y N 7  
A1JHN C6  C7  DOUB Y N 8  
A1JHN C6  C8  SING N N 9  
A1JHN C8  N2  SING N N 10 
A1JHN N2  C9  SING N N 11 
A1JHN C1  C10 SING N N 12 
A1JHN C10 C11 DOUB Y N 13 
A1JHN C11 C12 SING Y N 14 
A1JHN C12 CL1 SING N N 15 
A1JHN C12 C13 DOUB Y N 16 
A1JHN C13 C14 SING Y N 17 
A1JHN C14 N3  SING Y N 18 
A1JHN N3  N4  SING Y N 19 
A1JHN N4  C15 DOUB Y N 20 
A1JHN C15 C16 SING Y N 21 
A1JHN C2  C7  SING Y N 22 
A1JHN C10 C16 SING Y N 23 
A1JHN C5  C9  SING N N 24 
A1JHN C14 C16 DOUB Y N 25 
A1JHN N3  H12 SING N N 26 
A1JHN N1  H1  SING N N 27 
A1JHN C3  H2  SING N N 28 
A1JHN C4  H3  SING N N 29 
A1JHN C7  H4  SING N N 30 
A1JHN C8  H5  SING N N 31 
A1JHN C8  H6  SING N N 32 
A1JHN N2  H7  SING N N 33 
A1JHN C9  H9  SING N N 34 
A1JHN C9  H8  SING N N 35 
A1JHN C11 H10 SING N N 36 
A1JHN C13 H11 SING N N 37 
A1JHN C15 H13 SING N N 38 
# 
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 
A1JHN InChI            InChI                1.06  "InChI=1S/C16H13ClN4O/c17-11-4-13(14-8-19-21-15(14)5-11)16(22)20-12-2-1-9-6-18-7-10(9)3-12/h1-5,8,18H,6-7H2,(H,19,21)(H,20,22)" 
A1JHN InChIKey         InChI                1.06  WHSNUVFYTJYWKN-UHFFFAOYSA-N                                                                                                     
A1JHN SMILES_CANONICAL CACTVS               3.385 "Clc1cc2[nH]ncc2c(c1)C(=O)Nc3ccc4CNCc4c3"                                                                                       
A1JHN SMILES           CACTVS               3.385 "Clc1cc2[nH]ncc2c(c1)C(=O)Nc3ccc4CNCc4c3"                                                                                       
A1JHN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1NC(=O)c3cc(cc4c3cn[nH]4)Cl)CNC2"                                                                                     
A1JHN SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1NC(=O)c3cc(cc4c3cn[nH]4)Cl)CNC2"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1JHN 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "6-chloranyl-~{N}-(2,3-dihydro-1~{H}-isoindol-5-yl)-1~{H}-indazole-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JHN "Create component" 2025-06-18 PDBE 
A1JHN "Initial release"  2025-07-23 RCSB 
# 
