data_O6J
#

_chem_comp.id                                   O6J
_chem_comp.name                                 "N-(2-cyano-3-methyl-1H-indol-5-yl)pentane-1-sulfonamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H19 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                    2019-06-12
_chem_comp.pdbx_modified_date                   2020-03-27
_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                       305.395
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O6J
_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       6P9M
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
O6J  C10  C1   C  0  1  Y  N  N  46.991   -6.062  -18.484  -0.348   1.383   0.160  C10  O6J   1  
O6J  C15  C2   C  0  1  Y  N  N  50.524   -8.492  -20.194  -4.365  -0.799  -0.212  C15  O6J   2  
O6J  C01  C3   C  0  1  N  N  N  45.538  -10.375  -12.150   5.630  -4.003  -0.117  C01  O6J   3  
O6J  C02  C4   C  0  1  N  N  N  45.377   -8.896  -12.494   5.471  -2.490  -0.279  C02  O6J   4  
O6J  C03  C5   C  0  1  N  N  N  46.637   -8.315  -13.128   4.053  -2.080   0.122  C03  O6J   5  
O6J  C04  C6   C  0  1  N  N  N  46.392   -6.931  -13.722   3.895  -0.567  -0.040  C04  O6J   6  
O6J  C05  C7   C  0  1  N  N  N  46.680   -6.916  -15.221   2.477  -0.156   0.361  C05  O6J   7  
O6J  C11  C8   C  0  1  Y  N  N  46.455   -6.419  -19.724  -0.472   1.389  -1.230  C11  O6J   8  
O6J  C12  C9   C  0  1  Y  N  N  47.198   -7.185  -20.613  -1.569   0.821  -1.837  C12  O6J   9  
O6J  C13  C10  C  0  1  Y  N  N  48.508   -7.609  -20.261  -2.566   0.233  -1.065  C13  O6J  10  
O6J  C16  C11  C  0  1  N  N  N  51.782   -9.257  -20.597  -5.616  -1.491  -0.128  C16  O6J  11  
O6J  C18  C12  C  0  1  Y  N  N  50.336   -7.825  -18.990  -3.595  -0.433   0.846  C18  O6J  12  
O6J  C19  C13  C  0  1  N  N  N  51.329   -7.718  -17.837  -3.905  -0.681   2.300  C19  O6J  13  
O6J  C20  C14  C  0  1  Y  N  N  49.033   -7.261  -19.045  -2.447   0.224   0.338  C20  O6J  14  
O6J  C21  C15  C  0  1  Y  N  N  48.275   -6.477  -18.142  -1.326   0.806   0.944  C21  O6J  15  
O6J  N09  N1   N  0  1  N  N  N  46.199   -5.262  -17.563   0.776   1.961   0.761  N09  O6J  16  
O6J  N14  N2   N  0  1  Y  N  N  49.432   -8.351  -20.929  -3.750  -0.399  -1.381  N14  O6J  17  
O6J  N17  N3   N  0  1  N  N  N  52.716   -9.825  -20.895  -6.609  -2.040  -0.060  N17  O6J  18  
O6J  O07  O1   O  0  1  N  N  N  47.735   -4.442  -15.601   3.165   2.327   1.051  O07  O6J  19  
O6J  O08  O2   O  0  1  N  N  N  45.514   -4.468  -15.163   2.210   1.987  -1.206  O08  O6J  20  
O6J  S06  S1   S  0  1  N  N  N  46.534   -5.231  -15.886   2.289   1.638   0.170  S06  O6J  21  
O6J  H1   H1   H  0  1  N  N  N  44.608  -10.750  -11.697   6.640  -4.296  -0.403  H1   O6J  22  
O6J  H2   H2   H  0  1  N  N  N  45.754  -10.943  -13.067   5.452  -4.278   0.923  H2   O6J  23  
O6J  H3   H3   H  0  1  N  N  N  46.368  -10.498  -11.439   4.909  -4.514  -0.756  H3   O6J  24  
O6J  H4   H4   H  0  1  N  N  N  45.155   -8.339  -11.572   6.192  -1.980   0.361  H4   O6J  25  
O6J  H5   H5   H  0  1  N  N  N  44.541   -8.785  -13.200   5.649  -2.215  -1.318  H5   O6J  26  
O6J  H6   H6   H  0  1  N  N  N  46.976   -8.990  -13.928   3.333  -2.591  -0.517  H6   O6J  27  
O6J  H7   H7   H  0  1  N  N  N  47.419   -8.238  -12.358   3.875  -2.355   1.162  H7   O6J  28  
O6J  H8   H8   H  0  1  N  N  N  47.050   -6.204  -13.223   4.615  -0.056   0.600  H8   O6J  29  
O6J  H9   H9   H  0  1  N  N  N  45.342   -6.650  -13.555   4.073  -0.292  -1.079  H9   O6J  30  
O6J  H10  H10  H  0  1  N  N  N  45.960   -7.570  -15.734   1.756  -0.667  -0.278  H10  O6J  31  
O6J  H11  H11  H  0  1  N  N  N  47.701   -7.286  -15.396   2.299  -0.431   1.401  H11  O6J  32  
O6J  H12  H12  H  0  1  N  N  N  45.459   -6.098  -19.992   0.299   1.844  -1.834  H12  O6J  33  
O6J  H13  H13  H  0  1  N  N  N  46.781   -7.458  -21.571  -1.655   0.831  -2.913  H13  O6J  34  
O6J  H14  H14  H  0  1  N  N  N  51.960   -6.828  -17.977  -3.486  -1.641   2.602  H14  O6J  35  
O6J  H15  H15  H  0  1  N  N  N  50.780   -7.633  -16.887  -3.468   0.112   2.905  H15  O6J  36  
O6J  H16  H16  H  0  1  N  N  N  51.963   -8.617  -17.815  -4.985  -0.695   2.443  H16  O6J  37  
O6J  H17  H17  H  0  1  N  N  N  48.694   -6.200  -17.186  -1.226   0.798   2.020  H17  O6J  38  
O6J  H18  H18  H  0  1  N  N  N  46.267   -4.316  -17.881   0.670   2.550   1.524  H18  O6J  39  
O6J  H19  H19  H  0  1  N  N  N  49.305   -8.735  -21.844  -4.093  -0.540  -2.277  H19  O6J  40  
#   #
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
O6J  N14  C13  SING  Y  N   1  
O6J  N14  C15  SING  Y  N   2  
O6J  N17  C16  TRIP  N  N   3  
O6J  C12  C13  DOUB  Y  N   4  
O6J  C12  C11  SING  Y  N   5  
O6J  C16  C15  SING  N  N   6  
O6J  C13  C20  SING  Y  N   7  
O6J  C15  C18  DOUB  Y  N   8  
O6J  C11  C10  DOUB  Y  N   9  
O6J  C20  C18  SING  Y  N  10  
O6J  C20  C21  DOUB  Y  N  11  
O6J  C18  C19  SING  N  N  12  
O6J  C10  C21  SING  Y  N  13  
O6J  C10  N09  SING  N  N  14  
O6J  N09  S06  SING  N  N  15  
O6J  S06  O07  DOUB  N  N  16  
O6J  S06  C05  SING  N  N  17  
O6J  S06  O08  DOUB  N  N  18  
O6J  C05  C04  SING  N  N  19  
O6J  C04  C03  SING  N  N  20  
O6J  C03  C02  SING  N  N  21  
O6J  C02  C01  SING  N  N  22  
O6J  C01  H1   SING  N  N  23  
O6J  C01  H2   SING  N  N  24  
O6J  C01  H3   SING  N  N  25  
O6J  C02  H4   SING  N  N  26  
O6J  C02  H5   SING  N  N  27  
O6J  C03  H6   SING  N  N  28  
O6J  C03  H7   SING  N  N  29  
O6J  C04  H8   SING  N  N  30  
O6J  C04  H9   SING  N  N  31  
O6J  C05  H10  SING  N  N  32  
O6J  C05  H11  SING  N  N  33  
O6J  C11  H12  SING  N  N  34  
O6J  C12  H13  SING  N  N  35  
O6J  C19  H14  SING  N  N  36  
O6J  C19  H15  SING  N  N  37  
O6J  C19  H16  SING  N  N  38  
O6J  C21  H17  SING  N  N  39  
O6J  N09  H18  SING  N  N  40  
O6J  N14  H19  SING  N  N  41  
#   #
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
O6J  SMILES            ACDLabs               12.01  "c1(cc2c(cc1)nc(c2C)C#N)NS(CCCCC)(=O)=O"  
O6J  InChI             InChI                 1.03   "InChI=1S/C15H19N3O2S/c1-3-4-5-8-21(19,20)18-12-6-7-14-13(9-12)11(2)15(10-16)17-14/h6-7,9,17-18H,3-5,8H2,1-2H3"  
O6J  InChIKey          InChI                 1.03   YSEFPNYCRCSWGW-UHFFFAOYSA-N  
O6J  SMILES_CANONICAL  CACTVS                3.385  "CCCCC[S](=O)(=O)Nc1ccc2[nH]c(C#N)c(C)c2c1"  
O6J  SMILES            CACTVS                3.385  "CCCCC[S](=O)(=O)Nc1ccc2[nH]c(C#N)c(C)c2c1"  
O6J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCCCS(=O)(=O)Nc1ccc2c(c1)c(c([nH]2)C#N)C"  
O6J  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCCCS(=O)(=O)Nc1ccc2c(c1)c(c([nH]2)C#N)C"  
#   #
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
O6J  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(2-cyano-3-methyl-1H-indol-5-yl)pentane-1-sulfonamide"  
O6J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-(2-cyano-3-methyl-1~{H}-indol-5-yl)pentane-1-sulfonamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
O6J  "Create component"  2019-06-12  RCSB  
O6J  "Initial release"   2020-04-01  RCSB  
##
