data_A1BA3
# 
_chem_comp.id                                    A1BA3 
_chem_comp.name                                  "N-(2-anilinoethyl)methanesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H14 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                     2024-09-27 
_chem_comp.pdbx_modified_date                    2025-05-30 
_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                        214.285 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BA3 
_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        9DRT 
_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 
A1BA3 C13 C1  C 0 1 Y N N N N N -15.175 6.669 -67.646 3.809  1.263  0.095  C13 A1BA3 1  
A1BA3 C01 C2  C 0 1 Y N N N N N -17.175 6.308 -68.917 5.433  -0.495 0.022  C01 A1BA3 2  
A1BA3 C02 C3  C 0 1 Y N N N N N -17.635 5.432 -67.949 4.422  -1.432 -0.076 C02 A1BA3 3  
A1BA3 C03 C4  C 0 1 Y N N N N N -16.866 5.172 -66.826 3.101  -1.028 -0.085 C03 A1BA3 4  
A1BA3 C04 C5  C 0 1 Y N N N N N -15.637 5.792 -66.676 2.790  0.324  -0.004 C04 A1BA3 5  
A1BA3 C06 C6  C 0 1 N N N N N N -13.667 6.352 -65.244 0.383  -0.255 -0.127 C06 A1BA3 6  
A1BA3 C07 C7  C 0 1 N N N N N N -12.411 5.489 -65.151 -0.971 0.457  -0.125 C07 A1BA3 7  
A1BA3 C12 C8  C 0 1 N N N N N N -8.595  6.440 -66.375 -4.036 1.110  -1.159 C12 A1BA3 8  
A1BA3 C14 C9  C 0 1 Y N N N N N -15.946 6.929 -68.768 5.127  0.851  0.108  C14 A1BA3 9  
A1BA3 N05 N1  N 0 1 N N N N N N -14.825 5.521 -65.506 1.456  0.737  -0.022 N05 A1BA3 10 
A1BA3 N08 N2  N 0 1 N N N N N N -11.423 5.976 -66.096 -2.044 -0.535 -0.230 N08 A1BA3 11 
A1BA3 O10 O1  O 0 1 N N N N N N -9.676  4.290 -65.111 -3.522 0.518  1.391  O10 A1BA3 12 
A1BA3 O11 O2  O 0 1 N N N N N N -9.885  4.264 -67.369 -4.347 -1.304 -0.065 O11 A1BA3 13 
A1BA3 S09 S1  S 0 1 N N N N N N -9.911  5.197 -66.239 -3.606 -0.106 0.117  S09 A1BA3 14 
A1BA3 H1  H1  H 0 1 N N N N N N -14.215 7.149 -67.527 3.570  2.315  0.158  H1  A1BA3 15 
A1BA3 H2  H2  H 0 1 N N N N N N -17.776 6.508 -69.791 6.465  -0.814 0.032  H2  A1BA3 16 
A1BA3 H3  H3  H 0 1 N N N N N N -18.594 4.951 -68.069 4.664  -2.483 -0.143 H3  A1BA3 17 
A1BA3 H4  H4  H 0 1 N N N N N N -17.224 4.488 -66.070 2.312  -1.760 -0.162 H4  A1BA3 18 
A1BA3 H5  H5  H 0 1 N N N N N N -13.549 7.079 -66.061 0.436  -0.938 0.721  H5  A1BA3 19 
A1BA3 H6  H6  H 0 1 N N N N N N -13.811 6.888 -64.294 0.497  -0.817 -1.054 H6  A1BA3 20 
A1BA3 H7  H7  H 0 1 N N N N N N -12.664 4.445 -65.389 -1.085 1.019  0.801  H7  A1BA3 21 
A1BA3 H8  H8  H 0 1 N N N N N N -12.002 5.544 -64.131 -1.024 1.140  -0.973 H8  A1BA3 22 
A1BA3 H9  H9  H 0 1 N N N N N N -8.644  7.122 -65.513 -5.059 1.451  -1.006 H9  A1BA3 23 
A1BA3 H10 H10 H 0 1 N N N N N N -7.617  5.938 -66.390 -3.356 1.960  -1.095 H10 A1BA3 24 
A1BA3 H11 H11 H 0 1 N N N N N N -8.727  7.014 -67.304 -3.950 0.649  -2.143 H11 A1BA3 25 
A1BA3 H12 H12 H 0 1 N N N N N N -15.590 7.614 -69.524 5.919  1.581  0.185  H12 A1BA3 26 
A1BA3 H13 H13 H 0 1 N N N N N N -15.425 5.596 -64.710 1.240  1.681  0.035  H13 A1BA3 27 
A1BA3 H14 H14 H 0 1 N N N N N N -11.234 6.927 -65.850 -1.840 -1.443 -0.503 H14 A1BA3 28 
# 
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 
A1BA3 C01 C14 DOUB Y N 1  
A1BA3 C01 C02 SING Y N 2  
A1BA3 C14 C13 SING Y N 3  
A1BA3 C02 C03 DOUB Y N 4  
A1BA3 C13 C04 DOUB Y N 5  
A1BA3 O11 S09 DOUB N N 6  
A1BA3 C03 C04 SING Y N 7  
A1BA3 C04 N05 SING N N 8  
A1BA3 C12 S09 SING N N 9  
A1BA3 S09 N08 SING N N 10 
A1BA3 S09 O10 DOUB N N 11 
A1BA3 N08 C07 SING N N 12 
A1BA3 N05 C06 SING N N 13 
A1BA3 C06 C07 SING N N 14 
A1BA3 C13 H1  SING N N 15 
A1BA3 C01 H2  SING N N 16 
A1BA3 C02 H3  SING N N 17 
A1BA3 C03 H4  SING N N 18 
A1BA3 C06 H5  SING N N 19 
A1BA3 C06 H6  SING N N 20 
A1BA3 C07 H7  SING N N 21 
A1BA3 C07 H8  SING N N 22 
A1BA3 C12 H9  SING N N 23 
A1BA3 C12 H10 SING N N 24 
A1BA3 C12 H11 SING N N 25 
A1BA3 C14 H12 SING N N 26 
A1BA3 N05 H13 SING N N 27 
A1BA3 N08 H14 SING N N 28 
# 
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 
A1BA3 SMILES           ACDLabs              14.52 "CS(=O)(=O)NCCNc1ccccc1"                                                        
A1BA3 InChI            InChI                1.06  "InChI=1S/C9H14N2O2S/c1-14(12,13)11-8-7-10-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3" 
A1BA3 InChIKey         InChI                1.06  JSUIXVZTHSSHPJ-UHFFFAOYSA-N                                                     
A1BA3 SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)NCCNc1ccccc1"                                                      
A1BA3 SMILES           CACTVS               3.385 "C[S](=O)(=O)NCCNc1ccccc1"                                                      
A1BA3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)NCCNc1ccccc1"                                                        
A1BA3 SMILES           "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)NCCNc1ccccc1"                                                        
# 
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 
A1BA3 "SYSTEMATIC NAME" ACDLabs              14.52 "N-(2-anilinoethyl)methanesulfonamide"         
A1BA3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(2-phenylazanylethyl)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 
A1BA3 "Create component" 2024-09-27 RCSB 
A1BA3 "Initial release"  2025-06-04 RCSB 
# 
