data_A1IBC
# 
_chem_comp.id                                    A1IBC 
_chem_comp.name                                  "~{N}-(cyclopropylmethyl)benzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-10 
_chem_comp.pdbx_modified_date                    2024-06-28 
_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                        211.281 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IBC 
_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        9FA3 
_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 
A1IBC N4  N1  N 0 1 N N N N N N -17.671 -9.131  5.901  1.161  0.704  0.574  N4  A1IBC 1  
A1IBC C5  C1  C 0 1 N N N N N N -17.258 -10.336 5.172  1.822  -0.484 0.028  C5  A1IBC 2  
A1IBC C6  C2  C 0 1 N N N N N N -16.510 -11.309 6.037  3.208  -0.632 0.660  C6  A1IBC 3  
A1IBC C7  C3  C 0 1 N N N N N N -15.891 -12.516 5.401  4.422  -0.522 -0.265 C7  A1IBC 4  
A1IBC C8  C4  C 0 1 N N N N N N -17.091 -12.669 6.274  4.016  -1.882 0.307  C8  A1IBC 5  
A1IBC C10 C5  C 0 1 Y N N N N N -18.234 -10.220 9.610  -1.599 -0.832 -1.057 C10 A1IBC 6  
A1IBC C11 C6  C 0 1 Y N N N N N -17.528 -10.318 10.782 -2.600 -1.781 -0.964 C11 A1IBC 7  
A1IBC C12 C7  C 0 1 Y N N N N N -16.398 -9.546  10.973 -3.456 -1.779 0.121  C12 A1IBC 8  
A1IBC C13 C8  C 0 1 Y N N N N N -15.976 -8.676  9.986  -3.312 -0.828 1.113  C13 A1IBC 9  
A1IBC C14 C9  C 0 1 Y N N N N N -16.683 -8.578  8.812  -2.312 0.122  1.021  C14 A1IBC 10 
A1IBC O1  O1  O 0 1 N N N N N N -19.436 -7.992  7.159  -0.600 2.433  0.605  O1  A1IBC 11 
A1IBC S2  S1  S 0 1 N N N N N N -18.720 -9.229  7.122  -0.176 1.326  -0.179 S2  A1IBC 12 
A1IBC O3  O2  O 0 1 N N N N N N -19.435 -10.455 6.936  0.152  1.431  -1.558 O3  A1IBC 13 
A1IBC C9  C10 C 0 1 Y N N N N N -17.813 -9.351  8.623  -1.452 0.116  -0.061 C9  A1IBC 14 
A1IBC H15 H1  H 0 1 N N N N N N -16.838 -8.722  6.272  1.504  1.124  1.378  H15 A1IBC 15 
A1IBC H16 H2  H 0 1 N N N N N N -18.156 -10.834 4.778  1.225  -1.367 0.252  H16 A1IBC 16 
A1IBC H17 H3  H 0 1 N N N N N N -16.608 -10.036 4.336  1.925  -0.379 -1.052 H17 A1IBC 17 
A1IBC H18 H4  H 0 1 N N N N N N -15.953 -10.872 6.879  3.308  -0.236 1.671  H18 A1IBC 18 
A1IBC H20 H5  H 0 1 N N N N N N -15.978 -12.671 4.315  4.233  -0.345 -1.324 H20 A1IBC 19 
A1IBC H19 H6  H 0 1 N N N N N N -14.911 -12.877 5.746  5.320  -0.055 0.137  H19 A1IBC 20 
A1IBC H22 H7  H 0 1 N N N N N N -18.062 -12.937 5.832  4.648  -2.309 1.086  H22 A1IBC 21 
A1IBC H21 H8  H 0 1 N N N N N N -16.995 -13.143 7.262  3.560  -2.600 -0.375 H21 A1IBC 22 
A1IBC H23 H9  H 0 1 N N N N N N -19.118 -10.822 9.459  -0.930 -0.833 -1.904 H23 A1IBC 23 
A1IBC H24 H10 H 0 1 N N N N N N -17.855 -10.998 11.555 -2.713 -2.524 -1.740 H24 A1IBC 24 
A1IBC H25 H11 H 0 1 N N N N N N -15.843 -9.623  11.896 -4.238 -2.520 0.193  H25 A1IBC 25 
A1IBC H26 H12 H 0 1 N N N N N N -15.092 -8.074  10.137 -3.982 -0.826 1.961  H26 A1IBC 26 
A1IBC H27 H13 H 0 1 N N N N N N -16.356 -7.898  8.039  -2.200 0.865  1.796  H27 A1IBC 27 
# 
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 
A1IBC C5  N4  SING N N 1  
A1IBC C5  C6  SING N N 2  
A1IBC C7  C6  SING N N 3  
A1IBC C7  C8  SING N N 4  
A1IBC N4  S2  SING N N 5  
A1IBC C6  C8  SING N N 6  
A1IBC O3  S2  DOUB N N 7  
A1IBC S2  O1  DOUB N N 8  
A1IBC S2  C9  SING N N 9  
A1IBC C9  C14 DOUB Y N 10 
A1IBC C9  C10 SING Y N 11 
A1IBC C14 C13 SING Y N 12 
A1IBC C10 C11 DOUB Y N 13 
A1IBC C13 C12 DOUB Y N 14 
A1IBC C11 C12 SING Y N 15 
A1IBC N4  H15 SING N N 16 
A1IBC C5  H16 SING N N 17 
A1IBC C5  H17 SING N N 18 
A1IBC C6  H18 SING N N 19 
A1IBC C7  H20 SING N N 20 
A1IBC C7  H19 SING N N 21 
A1IBC C8  H22 SING N N 22 
A1IBC C8  H21 SING N N 23 
A1IBC C10 H23 SING N N 24 
A1IBC C11 H24 SING N N 25 
A1IBC C12 H25 SING N N 26 
A1IBC C13 H26 SING N N 27 
A1IBC C14 H27 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 
A1IBC InChI            InChI                1.06  "InChI=1S/C10H13NO2S/c12-14(13,11-8-9-6-7-9)10-4-2-1-3-5-10/h1-5,9,11H,6-8H2" 
A1IBC InChIKey         InChI                1.06  ZEEQKMBWAJJCNO-UHFFFAOYSA-N                                                   
A1IBC SMILES_CANONICAL CACTVS               3.385 "O=[S](=O)(NCC1CC1)c2ccccc2"                                                  
A1IBC SMILES           CACTVS               3.385 "O=[S](=O)(NCC1CC1)c2ccccc2"                                                  
A1IBC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)S(=O)(=O)NCC2CC2"                                                  
A1IBC SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)S(=O)(=O)NCC2CC2"                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1IBC 
_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}-(cyclopropylmethyl)benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IBC "Create component" 2024-05-10 PDBE 
A1IBC "Initial release"  2024-07-03 RCSB 
# 
