data_LBQ
#

_chem_comp.id                                   LBQ
_chem_comp.name                                 "4-(furan-2-ylmethylamino)benzenesulfonamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H12 N2 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-08-02
_chem_comp.pdbx_modified_date                   2020-08-21
_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                       252.290
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LBQ
_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       6SFU
_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
LBQ  C4   C1   C  0  1  N  N  N  -2.680   5.881  13.494  -2.677  -0.756  -0.036  C4   LBQ   1  
LBQ  C5   C2   C  0  1  Y  N  N  -2.211   7.299  13.522  -4.128  -0.352  -0.023  C5   LBQ   2  
LBQ  C6   C3   C  0  1  Y  N  N  -2.077   8.244  12.580  -4.894  -0.134  -1.107  C6   LBQ   3  
LBQ  N1   N1   N  0  1  N  N  N  -4.071   5.704  13.872  -1.835   0.443  -0.029  N1   LBQ   4  
LBQ  C7   C4   C  0  1  Y  N  N  -1.516   9.397  13.223  -6.179   0.222  -0.637  C7   LBQ   5  
LBQ  C8   C5   C  0  1  Y  N  N  -1.354   9.076  14.498  -6.121   0.201   0.707  C8   LBQ   6  
LBQ  C9   C6   C  0  1  Y  N  N  -3.666   3.538  14.877   0.355   1.456  -0.031  C9   LBQ   7  
LBQ  C10  C7   C  0  1  Y  N  N  -4.132   2.431  15.564   1.731   1.331  -0.041  C10  LBQ   8  
LBQ  N    N2   N  0  1  N  N  N  -5.508  -0.371  16.157   4.565  -0.146   1.501  N    LBQ   9  
LBQ  C    C8   C  0  1  Y  N  N  -5.465   2.344  15.925   2.312   0.076  -0.064  C    LBQ  10  
LBQ  O    O1   O  0  1  N  N  N  -7.495   0.985  16.737   4.574   1.139  -0.606  O    LBQ  11  
LBQ  C1   C9   C  0  1  Y  N  N  -6.343   3.376  15.596   1.519  -1.057  -0.077  C1   LBQ  12  
LBQ  C2   C10  C  0  1  Y  N  N  -5.879   4.478  14.906   0.143  -0.939  -0.066  C2   LBQ  13  
LBQ  C3   C11  C  0  1  Y  N  N  -4.540   4.575  14.542  -0.444   0.320  -0.039  C3   LBQ  14  
LBQ  O1   O2   O  0  1  N  N  N  -5.498   1.080  18.168   4.354  -1.350  -0.642  O1   LBQ  15  
LBQ  O2   O3   O  0  1  Y  N  N  -1.777   7.786  14.727  -4.878  -0.153   1.073  O2   LBQ  16  
LBQ  S    S1   S  0  1  N  N  N  -6.060   0.956  16.857   4.067  -0.079  -0.077  S    LBQ  17  
LBQ  H1   H1   H  0  1  N  N  N  -2.549   5.495  12.472  -2.459  -1.358   0.846  H1   LBQ  18  
LBQ  H2   H2   H  0  1  N  N  N  -2.057   5.298  14.189  -2.470  -1.339  -0.934  H2   LBQ  19  
LBQ  H3   H3   H  0  1  N  N  N  -2.341   8.154  11.537  -4.587  -0.215  -2.139  H3   LBQ  20  
LBQ  H4   H4   H  0  1  N  N  N  -4.299   6.484  14.455  -2.244   1.322  -0.017  H4   LBQ  21  
LBQ  H5   H5   H  0  1  N  N  N  -1.273  10.341  12.759  -7.041   0.465  -1.240  H5   LBQ  22  
LBQ  H6   H6   H  0  1  N  N  N  -0.947   9.734  15.252  -6.937   0.427   1.378  H6   LBQ  23  
LBQ  H7   H7   H  0  1  N  N  N  -2.624   3.600  14.599  -0.098   2.436  -0.014  H7   LBQ  24  
LBQ  H8   H8   H  0  1  N  N  N  -3.452   1.631  15.820   2.353   2.214  -0.032  H8   LBQ  25  
LBQ  H9   H9   H  0  1  N  N  N  -5.828  -1.173  16.662   5.365  -0.642   1.737  H9   LBQ  26  
LBQ  H10  H10  H  0  1  N  N  N  -5.842  -0.415  15.216   4.057   0.311   2.190  H10  LBQ  27  
LBQ  H11  H11  H  0  1  N  N  N  -7.383   3.313  15.880   1.977  -2.035  -0.095  H11  LBQ  28  
LBQ  H12  H12  H  0  1  N  N  N  -6.563   5.273  14.646  -0.475  -1.824  -0.076  H12  LBQ  29  
#   #
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
LBQ  C6   C7   SING  Y  N   1  
LBQ  C6   C5   DOUB  Y  N   2  
LBQ  C7   C8   DOUB  Y  N   3  
LBQ  C4   C5   SING  N  N   4  
LBQ  C4   N1   SING  N  N   5  
LBQ  C5   O2   SING  Y  N   6  
LBQ  N1   C3   SING  N  N   7  
LBQ  C8   O2   SING  Y  N   8  
LBQ  C3   C9   DOUB  Y  N   9  
LBQ  C3   C2   SING  Y  N  10  
LBQ  C9   C10  SING  Y  N  11  
LBQ  C2   C1   DOUB  Y  N  12  
LBQ  C10  C    DOUB  Y  N  13  
LBQ  C1   C    SING  Y  N  14  
LBQ  C    S    SING  N  N  15  
LBQ  N    S    SING  N  N  16  
LBQ  O    S    DOUB  N  N  17  
LBQ  S    O1   DOUB  N  N  18  
LBQ  C4   H1   SING  N  N  19  
LBQ  C4   H2   SING  N  N  20  
LBQ  C6   H3   SING  N  N  21  
LBQ  N1   H4   SING  N  N  22  
LBQ  C7   H5   SING  N  N  23  
LBQ  C8   H6   SING  N  N  24  
LBQ  C9   H7   SING  N  N  25  
LBQ  C10  H8   SING  N  N  26  
LBQ  N    H9   SING  N  N  27  
LBQ  N    H10  SING  N  N  28  
LBQ  C1   H11  SING  N  N  29  
LBQ  C2   H12  SING  N  N  30  
#   #
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
LBQ  InChI             InChI                 1.03   "InChI=1S/C11H12N2O3S/c12-17(14,15)11-5-3-9(4-6-11)13-8-10-2-1-7-16-10/h1-7,13H,8H2,(H2,12,14,15)"  
LBQ  InChIKey          InChI                 1.03   GTFXUNQMJHDIRE-UHFFFAOYSA-N  
LBQ  SMILES_CANONICAL  CACTVS                3.385  "N[S](=O)(=O)c1ccc(NCc2occc2)cc1"  
LBQ  SMILES            CACTVS                3.385  "N[S](=O)(=O)c1ccc(NCc2occc2)cc1"  
LBQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(oc1)CNc2ccc(cc2)S(=O)(=O)N"  
LBQ  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(oc1)CNc2ccc(cc2)S(=O)(=O)N"  
#
_pdbx_chem_comp_identifier.comp_id          LBQ
_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       "4-(furan-2-ylmethylamino)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
LBQ  "Create component"  2019-08-02  PDBE  
LBQ  "Initial release"   2020-08-26  RCSB  
##
