data_A1H4Q
# 
_chem_comp.id                                    A1H4Q 
_chem_comp.name                                  "5-(aminomethyl)-N-(3-chloranyl-1-methyl-indol-7-yl)-1,3-dihydroisoindole-2-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H19 Cl N4 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-15 
_chem_comp.pdbx_modified_date                    2024-03-15 
_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                        390.887 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H4Q 
_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        8S0H 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H4Q C1  C1  C  0 1 N N N N N N 1.993  8.180  25.256 -2.368 -0.421 2.817  C1  A1H4Q 1  
A1H4Q C3  C2  C  0 1 Y N N N N N 2.451  8.366  22.805 -3.565 1.444  1.627  C3  A1H4Q 2  
A1H4Q C6  C3  C  0 1 Y N N N N N 0.410  7.995  21.936 -3.205 0.836  -0.518 C6  A1H4Q 3  
A1H4Q C7  C4  C  0 1 Y N N N N N -0.717 7.802  21.144 -3.125 0.690  -1.906 C7  A1H4Q 4  
A1H4Q C8  C5  C  0 1 Y N N N N N -1.930 7.538  21.752 -2.447 -0.368 -2.442 C8  A1H4Q 5  
A1H4Q C10 C6  C  0 1 Y N N N N N -0.906 7.656  23.937 -1.900 -1.181 -0.243 C10 A1H4Q 6  
A1H4Q C16 C7  C  0 1 N N N N N N -4.013 7.830  26.395 1.531  -0.819 -1.267 C16 A1H4Q 7  
A1H4Q C19 C8  C  0 1 Y N N N N N -7.682 8.400  25.388 4.204  1.956  -1.178 C19 A1H4Q 8  
A1H4Q C21 C9  C  0 1 N N N N N N -8.836 10.523 24.671 5.631  2.692  0.742  C21 A1H4Q 9  
A1H4Q C23 C10 C  0 1 Y N N N N N -6.402 10.412 25.284 3.949  0.848  0.929  C23 A1H4Q 10 
A1H4Q C24 C11 C  0 1 Y N N N N N -5.272 9.720  25.700 2.969  0.036  0.384  C24 A1H4Q 11 
A1H4Q C25 C12 C  0 1 N N N N N N -3.880 10.222 25.935 2.145  -1.074 0.993  C25 A1H4Q 12 
A1H4Q C26 C13 C  0 1 Y N N N N N 0.333  7.925  23.337 -2.589 -0.105 0.323  C26 A1H4Q 13 
A1H4Q N2  N1  N  0 1 Y N N N N N 1.598  8.156  23.854 -2.830 0.289  1.622  N2  A1H4Q 14 
A1H4Q C4  C14 C  0 1 Y N N N N N 1.769  8.276  21.631 -3.824 1.826  0.366  C4  A1H4Q 15 
A1H4Q CL5 CL1 CL 0 0 N N N N N N 2.367  8.638  20.036 -4.728 3.225  -0.123 CL5 A1H4Q 16 
A1H4Q C9  C15 C  0 1 Y N N N N N -2.024 7.466  23.131 -1.835 -1.304 -1.620 C9  A1H4Q 17 
A1H4Q N11 N2  N  0 1 N N N N N N -1.016 7.581  25.353 -1.279 -2.128 0.577  N11 A1H4Q 18 
A1H4Q S12 S1  S  0 1 N N N N N N -1.526 8.922  26.201 0.153  -2.817 0.111  S12 A1H4Q 19 
A1H4Q O13 O1  O  0 1 N N N N N N -1.216 8.718  27.580 0.592  -3.610 1.204  O13 A1H4Q 20 
A1H4Q O14 O2  O  0 1 N N N N N N -0.992 10.063 25.525 -0.060 -3.340 -1.193 O14 A1H4Q 21 
A1H4Q N15 N3  N  0 1 N N N N N N -3.125 8.960  26.056 1.256  -1.592 -0.052 N15 A1H4Q 22 
A1H4Q C17 C16 C  0 1 Y N N N N N -5.350 8.358  25.962 2.608  0.184  -0.940 C17 A1H4Q 23 
A1H4Q C18 C17 C  0 1 Y N N N N N -6.562 7.701  25.803 3.226  1.145  -1.722 C18 A1H4Q 24 
A1H4Q C20 C18 C  0 1 Y N N N N N -7.619 9.763  25.122 4.566  1.808  0.148  C20 A1H4Q 25 
A1H4Q N22 N4  N  0 1 N N N N N N -8.753 10.927 23.244 6.946  2.059  0.569  N22 A1H4Q 26 
A1H4Q H32 H1  H  0 1 N N N N N N 1.115  7.981  25.888 -3.121 -1.150 3.119  H32 A1H4Q 27 
A1H4Q H30 H2  H  0 1 N N N N N N 2.756  7.408  25.435 -1.433 -0.935 2.595  H30 A1H4Q 28 
A1H4Q H31 H3  H  0 1 N N N N N N 2.407  9.169  25.503 -2.208 0.293  3.625  H31 A1H4Q 29 
A1H4Q H33 H4  H  0 1 N N N N N N 3.507  8.572  22.895 -3.892 1.967  2.514  H33 A1H4Q 30 
A1H4Q H34 H5  H  0 1 N N N N N N -0.645 7.858  20.068 -3.599 1.412  -2.555 H34 A1H4Q 31 
A1H4Q H35 H6  H  0 1 N N N N N N -2.811 7.387  21.146 -2.388 -0.478 -3.515 H35 A1H4Q 32 
A1H4Q H38 H7  H  0 1 N N N N N N -3.996 7.616  27.474 1.874  -1.485 -2.059 H38 A1H4Q 33 
A1H4Q H39 H8  H  0 1 N N N N N N -3.739 6.923  25.836 0.627  -0.300 -1.587 H39 A1H4Q 34 
A1H4Q H41 H9  H  0 1 N N N N N N -8.620 7.878  25.269 4.686  2.705  -1.789 H41 A1H4Q 35 
A1H4Q H43 H10 H  0 1 N N N N N N -8.937 11.427 25.289 5.624  3.658  0.238  H43 A1H4Q 36 
A1H4Q H42 H11 H  0 1 N N N N N N -9.722 9.885  24.807 5.434  2.835  1.804  H42 A1H4Q 37 
A1H4Q H44 H12 H  0 1 N N N N N N -6.333 11.471 25.083 4.231  0.732  1.965  H44 A1H4Q 38 
A1H4Q H46 H13 H  0 1 N N N N N N -3.522 10.824 25.087 2.801  -1.868 1.348  H46 A1H4Q 39 
A1H4Q H45 H14 H  0 1 N N N N N N -3.818 10.817 26.858 1.554  -0.683 1.821  H45 A1H4Q 40 
A1H4Q H36 H15 H  0 1 N N N N N N -2.980 7.259  23.589 -1.304 -2.136 -2.058 H36 A1H4Q 41 
A1H4Q H37 H16 H  0 1 N N N N N N -1.660 6.844  25.557 -1.687 -2.381 1.420  H37 A1H4Q 42 
A1H4Q H40 H17 H  0 1 N N N N N N -6.631 6.642  26.004 2.944  1.261  -2.757 H40 A1H4Q 43 
A1H4Q H27 H18 H  0 1 N N N N N N -9.581 11.427 22.990 7.124  1.857  -0.403 H27 A1H4Q 44 
A1H4Q H28 H19 H  0 1 N N N N N N -7.954 11.514 23.110 7.678  2.633  0.960  H28 A1H4Q 45 
# 
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 
A1H4Q CL5 C4  SING N N 1  
A1H4Q C7  C8  DOUB Y N 2  
A1H4Q C7  C6  SING Y N 3  
A1H4Q C4  C6  SING Y N 4  
A1H4Q C4  C3  DOUB Y N 5  
A1H4Q C8  C9  SING Y N 6  
A1H4Q C6  C26 DOUB Y N 7  
A1H4Q C3  N2  SING Y N 8  
A1H4Q C9  C10 DOUB Y N 9  
A1H4Q N22 C21 SING N N 10 
A1H4Q C26 N2  SING Y N 11 
A1H4Q C26 C10 SING Y N 12 
A1H4Q N2  C1  SING N N 13 
A1H4Q C10 N11 SING N N 14 
A1H4Q C21 C20 SING N N 15 
A1H4Q C20 C23 DOUB Y N 16 
A1H4Q C20 C19 SING Y N 17 
A1H4Q C23 C24 SING Y N 18 
A1H4Q N11 S12 SING N N 19 
A1H4Q C19 C18 DOUB Y N 20 
A1H4Q O14 S12 DOUB N N 21 
A1H4Q C24 C25 SING N N 22 
A1H4Q C24 C17 DOUB Y N 23 
A1H4Q C18 C17 SING Y N 24 
A1H4Q C25 N15 SING N N 25 
A1H4Q C17 C16 SING N N 26 
A1H4Q N15 S12 SING N N 27 
A1H4Q N15 C16 SING N N 28 
A1H4Q S12 O13 DOUB N N 29 
A1H4Q C1  H32 SING N N 30 
A1H4Q C1  H30 SING N N 31 
A1H4Q C1  H31 SING N N 32 
A1H4Q C3  H33 SING N N 33 
A1H4Q C7  H34 SING N N 34 
A1H4Q C8  H35 SING N N 35 
A1H4Q C16 H38 SING N N 36 
A1H4Q C16 H39 SING N N 37 
A1H4Q C19 H41 SING N N 38 
A1H4Q C21 H43 SING N N 39 
A1H4Q C21 H42 SING N N 40 
A1H4Q C23 H44 SING N N 41 
A1H4Q C25 H46 SING N N 42 
A1H4Q C25 H45 SING N N 43 
A1H4Q C9  H36 SING N N 44 
A1H4Q N11 H37 SING N N 45 
A1H4Q C18 H40 SING N N 46 
A1H4Q N22 H27 SING N N 47 
A1H4Q N22 H28 SING N N 48 
# 
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 
A1H4Q InChI            InChI                1.06  "InChI=1S/C18H19ClN4O2S/c1-22-11-16(19)15-3-2-4-17(18(15)22)21-26(24,25)23-9-13-6-5-12(8-20)7-14(13)10-23/h2-7,11,21H,8-10,20H2,1H3" 
A1H4Q InChIKey         InChI                1.06  SYYJMVYSNRQKME-UHFFFAOYSA-N                                                                                                          
A1H4Q SMILES_CANONICAL CACTVS               3.385 "Cn1cc(Cl)c2cccc(N[S](=O)(=O)N3Cc4ccc(CN)cc4C3)c12"                                                                                  
A1H4Q SMILES           CACTVS               3.385 "Cn1cc(Cl)c2cccc(N[S](=O)(=O)N3Cc4ccc(CN)cc4C3)c12"                                                                                  
A1H4Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc(c2c1c(ccc2)NS(=O)(=O)N3Cc4ccc(cc4C3)CN)Cl"                                                                                    
A1H4Q SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1cc(c2c1c(ccc2)NS(=O)(=O)N3Cc4ccc(cc4C3)CN)Cl"                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1H4Q 
_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        "5-(aminomethyl)-~{N}-(3-chloranyl-1-methyl-indol-7-yl)-1,3-dihydroisoindole-2-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H4Q "Create component" 2024-02-15 PDBE 
A1H4Q "Initial release"  2024-03-20 RCSB 
# 
