data_A1H4I
# 
_chem_comp.id                                    A1H4I 
_chem_comp.name                                  "N-(1H-indol-7-yl)methanesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-14 
_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                        210.253 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H4I 
_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        8S04 
_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 
A1H4I C1  C1  C 0 1 N N N N N N -2.498 9.878  25.669 2.163  0.167  -1.810 C1  A1H4I 1  
A1H4I C6  C2  C 0 1 Y N N N N N -0.431 8.130  23.520 -0.192 -0.170 0.346  C6  A1H4I 2  
A1H4I C7  C3  C 0 1 Y N N N N N -1.557 7.906  22.744 -0.064 -1.546 0.283  C7  A1H4I 3  
A1H4I C8  C4  C 0 1 Y N N N N N -1.458 7.840  21.371 -1.170 -2.347 0.035  C8  A1H4I 4  
A1H4I C10 C5  C 0 1 Y N N N N N 0.913  8.270  21.537 -2.559 -0.403 -0.087 C10 A1H4I 5  
A1H4I C11 C6  C 0 1 Y N N N N N 2.286  8.490  21.263 -3.704 0.500  -0.229 C11 A1H4I 6  
A1H4I C12 C7  C 0 1 Y N N N N N 2.948  8.661  22.445 -3.241 1.750  -0.065 C12 A1H4I 7  
A1H4I C14 C8  C 0 1 Y N N N N N 0.791  8.311  22.907 -1.447 0.417  0.163  C14 A1H4I 8  
A1H4I S2  S1  S 0 1 N N N N N N -0.767 9.624  25.761 2.406  0.198  -0.013 S2  A1H4I 9  
A1H4I O3  O1  O 0 1 N N N N N N -0.123 10.701 25.077 2.620  -1.117 0.484  O3  A1H4I 10 
A1H4I O4  O2  O 0 1 N N N N N N -0.424 9.373  27.124 3.263  1.269  0.356  O4  A1H4I 11 
A1H4I N5  N1  N 0 1 N N N N N N -0.464 8.236  24.949 0.928  0.629  0.596  N5  A1H4I 12 
A1H4I C9  C9  C 0 1 Y N N N N N -0.228 8.021  20.757 -2.404 -1.791 -0.151 C9  A1H4I 13 
A1H4I N13 N2  N 0 1 Y N N N N N 2.034  8.538  23.449 -1.895 1.720  0.170  N13 A1H4I 14 
A1H4I H18 H1  H 0 1 N N N N N N -2.762 10.804 26.202 3.097  -0.111 -2.298 H18 A1H4I 15 
A1H4I H16 H2  H 0 1 N N N N N N -2.801 9.963  24.615 1.392  -0.561 -2.060 H16 A1H4I 16 
A1H4I H17 H3  H 0 1 N N N N N N -3.018 9.027  26.133 1.855  1.155  -2.152 H17 A1H4I 17 
A1H4I H20 H4  H 0 1 N N N N N N -2.519 7.782  23.219 0.905  -2.001 0.428  H20 A1H4I 18 
A1H4I H21 H5  H 0 1 N N N N N N -2.337 7.648  20.774 -1.054 -3.420 -0.011 H21 A1H4I 19 
A1H4I H23 H6  H 0 1 N N N N N N 2.735  8.518  20.281 -4.726 0.214  -0.429 H23 A1H4I 20 
A1H4I H24 H7  H 0 1 N N N N N N 4.003  8.858  22.563 -3.843 2.645  -0.113 H24 A1H4I 21 
A1H4I H19 H8  H 0 1 N N N N N N -1.162 7.588  25.252 0.839  1.436  1.127  H19 A1H4I 22 
A1H4I H22 H9  H 0 1 N N N N N N -0.148 7.971  19.681 -3.258 -2.423 -0.344 H22 A1H4I 23 
A1H4I H15 H10 H 0 1 N N N N N N 2.236  8.603  24.426 -1.338 2.500  0.319  H15 A1H4I 24 
# 
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 
A1H4I C9  C8  DOUB Y N 1  
A1H4I C9  C10 SING Y N 2  
A1H4I C11 C10 SING Y N 3  
A1H4I C11 C12 DOUB Y N 4  
A1H4I C8  C7  SING Y N 5  
A1H4I C10 C14 DOUB Y N 6  
A1H4I C12 N13 SING Y N 7  
A1H4I C7  C6  DOUB Y N 8  
A1H4I C14 N13 SING Y N 9  
A1H4I C14 C6  SING Y N 10 
A1H4I C6  N5  SING N N 11 
A1H4I N5  S2  SING N N 12 
A1H4I O3  S2  DOUB N N 13 
A1H4I C1  S2  SING N N 14 
A1H4I S2  O4  DOUB N N 15 
A1H4I C1  H18 SING N N 16 
A1H4I C1  H16 SING N N 17 
A1H4I C1  H17 SING N N 18 
A1H4I C7  H20 SING N N 19 
A1H4I C8  H21 SING N N 20 
A1H4I C11 H23 SING N N 21 
A1H4I C12 H24 SING N N 22 
A1H4I N5  H19 SING N N 23 
A1H4I C9  H22 SING N N 24 
A1H4I N13 H15 SING N N 25 
# 
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 
A1H4I InChI            InChI                1.06  "InChI=1S/C9H10N2O2S/c1-14(12,13)11-8-4-2-3-7-5-6-10-9(7)8/h2-6,10-11H,1H3" 
A1H4I InChIKey         InChI                1.06  MEWQFKSUHJZGCA-UHFFFAOYSA-N                                                 
A1H4I SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)Nc1cccc2cc[nH]c12"                                             
A1H4I SMILES           CACTVS               3.385 "C[S](=O)(=O)Nc1cccc2cc[nH]c12"                                             
A1H4I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)Nc1cccc2c1[nH]cc2"                                               
A1H4I SMILES           "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)Nc1cccc2c1[nH]cc2"                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1H4I 
_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        "~{N}-(1~{H}-indol-7-yl)methanesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H4I "Create component" 2024-02-14 PDBE 
A1H4I "Initial release"  2024-03-20 RCSB 
# 
