data_N8U
# 
_chem_comp.id                                    N8U 
_chem_comp.name                                  "~{N}-(1~{H}-indazol-5-yl)ethanesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-12 
_chem_comp.pdbx_modified_date                    2023-09-23 
_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                        225.268 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N8U 
_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        8AO4 
_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.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 
N8U C1  C1  C 0 1 N N N 4.997  6.467 42.483 3.533  0.054  -2.215 C1  N8U 1  
N8U C2  C2  C 0 1 N N N 6.242  7.257 42.774 2.337  0.572  -1.414 C2  N8U 2  
N8U C7  C3  C 0 1 Y N N 8.723  7.849 44.629 -0.145 0.202  0.670  C7  N8U 3  
N8U C8  C4  C 0 1 Y N N 8.636  6.634 45.302 -0.392 -1.159 0.490  C8  N8U 4  
N8U C10 C5  C 0 1 Y N N 10.850 6.096 44.597 -2.664 -0.692 -0.083 C10 N8U 5  
N8U C14 C6  C 0 1 Y N N 12.196 7.286 43.378 -3.691 1.359  -0.177 C14 N8U 6  
N8U C15 C7  C 0 1 Y N N 10.963 7.287 43.925 -2.428 0.684  0.101  C15 N8U 7  
N8U C16 C8  C 0 1 Y N N 9.880  8.184 43.941 -1.155 1.125  0.481  C16 N8U 8  
N8U S3  S1  S 0 1 N N N 6.109  8.188 44.283 2.472  0.011  0.306  S3  N8U 9  
N8U O4  O1  O 0 1 N N N 5.712  7.267 45.299 2.295  -1.397 0.386  O4  N8U 10 
N8U O5  O2  O 0 1 N N N 5.311  9.352 44.024 3.562  0.650  0.955  O5  N8U 11 
N8U N6  N1  N 0 1 N N N 7.594  8.700 44.687 1.131  0.634  1.050  N6  N8U 12 
N8U C9  C9  C 0 1 Y N N 9.691  5.755 45.290 -1.629 -1.601 0.119  C9  N8U 13 
N8U N11 N2  N 0 1 Y N N 12.012 5.433 44.427 -3.981 -0.820 -0.449 N11 N8U 14 
N8U N13 N3  N 0 1 Y N N 12.856 6.168 43.668 -4.566 0.449  -0.500 N13 N8U 15 
N8U H1  H1  H 0 1 N N N 5.127  5.910 41.543 4.456  0.437  -1.779 H1  N8U 16 
N8U H17 H2  H 0 1 N N N 4.811  5.760 43.305 3.544  -1.036 -2.188 H17 N8U 17 
N8U H18 H3  H 0 1 N N N 4.142  7.152 42.388 3.452  0.391  -3.248 H18 N8U 18 
N8U H19 H4  H 0 1 N N N 7.090  6.562 42.860 2.326  1.661  -1.441 H19 N8U 19 
N8U H25 H5  H 0 1 N N N 6.422  7.954 41.942 1.414  0.189  -1.850 H25 N8U 20 
N8U H21 H6  H 0 1 N N N 7.733  6.381 45.837 0.405  -1.871 0.644  H21 N8U 21 
N8U H23 H7  H 0 1 N N N 12.597 8.091 42.780 -3.868 2.424  -0.132 H23 N8U 22 
N8U H24 H8  H 0 1 N N N 9.949  9.128 43.421 -0.964 2.178  0.626  H24 N8U 23 
N8U H20 H9  H 0 1 N N N 7.796  9.474 44.087 1.229  1.299  1.750  H20 N8U 24 
N8U H22 H10 H 0 1 N N N 9.623  4.812 45.811 -1.805 -2.657 -0.021 H22 N8U 25 
N8U H12 H11 H 0 1 N N N 12.219 4.531 44.806 -4.433 -1.656 -0.641 H12 N8U 26 
# 
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 
N8U C1  C2  SING N N 1  
N8U C2  S3  SING N N 2  
N8U C14 N13 DOUB Y N 3  
N8U C14 C15 SING Y N 4  
N8U N13 N11 SING Y N 5  
N8U C15 C16 DOUB Y N 6  
N8U C15 C10 SING Y N 7  
N8U C16 C7  SING Y N 8  
N8U O5  S3  DOUB N N 9  
N8U S3  N6  SING N N 10 
N8U S3  O4  DOUB N N 11 
N8U N11 C10 SING Y N 12 
N8U C10 C9  DOUB Y N 13 
N8U C7  N6  SING N N 14 
N8U C7  C8  DOUB Y N 15 
N8U C9  C8  SING Y N 16 
N8U C1  H1  SING N N 17 
N8U C1  H17 SING N N 18 
N8U C1  H18 SING N N 19 
N8U C2  H19 SING N N 20 
N8U C2  H25 SING N N 21 
N8U C8  H21 SING N N 22 
N8U C14 H23 SING N N 23 
N8U C16 H24 SING N N 24 
N8U N6  H20 SING N N 25 
N8U C9  H22 SING N N 26 
N8U N11 H12 SING N N 27 
# 
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 
N8U InChI            InChI                1.06  "InChI=1S/C9H11N3O2S/c1-2-15(13,14)12-8-3-4-9-7(5-8)6-10-11-9/h3-6,12H,2H2,1H3,(H,10,11)" 
N8U InChIKey         InChI                1.06  RCLHSLDLIZMGRM-UHFFFAOYSA-N                                                               
N8U SMILES_CANONICAL CACTVS               3.385 "CC[S](=O)(=O)Nc1ccc2[nH]ncc2c1"                                                          
N8U SMILES           CACTVS               3.385 "CC[S](=O)(=O)Nc1ccc2[nH]ncc2c1"                                                          
N8U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCS(=O)(=O)Nc1ccc2c(c1)cn[nH]2"                                                          
N8U SMILES           "OpenEye OEToolkits" 2.0.7 "CCS(=O)(=O)Nc1ccc2c(c1)cn[nH]2"                                                          
# 
_pdbx_chem_comp_identifier.comp_id           N8U 
_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}-indazol-5-yl)ethanesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
N8U "Create component"  2022-08-12 PDBE 
N8U "Initial release"   2022-09-28 RCSB 
N8U "Modify descriptor" 2023-09-23 RCSB 
# 
