data_E6O
#

_chem_comp.id                                   E6O
_chem_comp.name                                 "5-chloro-2-(N-((1S,2R)-2-(2,3-dihydro-1H-inden-4-yl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)sulfamoyl)benzamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H21 Cl N4 O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-11-06
_chem_comp.pdbx_modified_date                   2020-10-30
_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                       476.933
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    E6O
_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       6L7L
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
E6O  C1   C1   C   0  1  N  N  N  46.657  29.446  11.893  -4.338  -0.014   1.681  C1   E6O   1  
E6O  C2   C2   C   0  1  Y  N  N  46.026  28.260  11.171  -4.123   0.002   0.183  C2   E6O   2  
E6O  C3   C3   C   0  1  Y  N  N  45.115  28.691  10.250  -5.035   0.855  -0.410  C3   E6O   3  
E6O  C4   C4   C   0  1  N  N  N  45.015  30.204  10.223  -5.925   1.469   0.649  C4   E6O   4  
E6O  C5   C5   C   0  1  N  N  N  46.162  30.680  11.122  -5.182   1.242   1.985  C5   E6O   5  
E6O  C6   C6   C   0  1  Y  N  N  46.255  26.905  11.352  -3.203  -0.675  -0.599  C6   E6O   6  
E6O  C7   C7   C   0  1  Y  N  N  45.539  25.995  10.557  -3.193  -0.501  -1.969  C7   E6O   7  
E6O  C8   C8   C   0  1  Y  N  N  44.609  26.427   9.620  -4.105   0.352  -2.563  C8   E6O   8  
E6O  C9   C9   C   0  1  Y  N  N  44.394  27.794   9.463  -5.024   1.028  -1.784  C9   E6O   9  
E6O  C11  C10  C   0  1  N  N  N  46.416  25.648  13.444  -2.395  -3.018  -0.507  C11  E6O  10  
E6O  CL   CL1  CL  0  0  N  N  N  54.386  23.429   8.549   4.905   2.900  -0.926  CL   E6O  11  
E6O  C26  C11  C   0  1  Y  N  N  53.065  23.440   9.774   3.988   1.433  -0.774  C26  E6O  12  
E6O  C25  C12  C   0  1  Y  N  N  52.384  22.255  10.089   3.694   0.931   0.478  C25  E6O  13  
E6O  C24  C13  C   0  1  Y  N  N  51.348  22.256  11.025   2.956  -0.248   0.597  C24  E6O  14  
E6O  C29  C14  C   0  1  N  N  N  50.694  20.945  11.294   2.636  -0.791   1.935  C29  E6O  15  
E6O  N31  N1   N   0  1  N  N  N  50.122  20.270  10.282   3.169  -0.226   3.036  N31  E6O  16  
E6O  O30  O1   O   0  1  N  N  N  50.711  20.528  12.445   1.894  -1.748   2.040  O30  E6O  17  
E6O  C27  C15  C   0  1  Y  N  N  52.711  24.635  10.401   3.549   0.772  -1.909  C27  E6O  18  
E6O  C28  C16  C   0  1  Y  N  N  51.681  24.641  11.352   2.818  -0.397  -1.796  C28  E6O  19  
E6O  C23  C17  C   0  1  Y  N  N  50.992  23.454  11.679   2.521  -0.912  -0.551  C23  E6O  20  
E6O  S20  S1   S   0  1  N  N  N  49.805  23.547  12.755   1.590  -2.401  -0.410  S20  E6O  21  
E6O  O21  O2   O   0  1  N  N  N  48.698  22.718  12.340   1.229  -2.775  -1.733  O21  E6O  22  
E6O  O22  O3   O   0  1  N  N  N  50.226  23.128  14.078   2.320  -3.250   0.465  O22  E6O  23  
E6O  N19  N2   N   0  1  N  N  N  49.303  25.074  12.754   0.180  -2.025   0.371  N19  E6O  24  
E6O  C12  C18  C   0  1  N  N  S  48.291  25.469  11.738  -0.788  -1.122  -0.257  C12  E6O  25  
E6O  C13  C19  C   0  1  N  N  N  48.873  26.143  10.564  -0.603   0.271   0.289  C13  E6O  26  
E6O  N17  N3   N   0  1  N  N  N  48.856  25.824   9.242  -0.260   0.559   1.501  N17  E6O  27  
E6O  N16  N4   N   0  1  N  N  N  49.523  26.912   8.658  -0.190   1.956   1.608  N16  E6O  28  
E6O  C15  C20  C   0  1  N  N  N  49.844  27.765   9.606  -0.510   2.455   0.395  C15  E6O  29  
E6O  O18  O4   O   0  1  N  N  N  50.460  28.858   9.355  -0.560   3.632   0.089  O18  E6O  30  
E6O  O14  O5   O   0  1  N  N  N  49.450  27.352  10.845  -0.762   1.411  -0.412  O14  E6O  31  
E6O  C10  C21  C   0  1  N  N  R  47.217  26.387  12.362  -2.208  -1.604   0.047  C10  E6O  32  
E6O  H1   H1   H   0  1  N  N  N  47.755  29.382  11.859  -4.880  -0.914   1.975  H1   E6O  33  
E6O  H2   H2   H   0  1  N  N  N  46.324  29.484  12.941  -3.382   0.037   2.201  H2   E6O  34  
E6O  H3   H3   H   0  1  N  N  N  45.141  30.584   9.198  -6.053   2.536   0.463  H3   E6O  35  
E6O  H4   H4   H   0  1  N  N  N  44.045  30.537  10.621  -6.894   0.969   0.665  H4   E6O  36  
E6O  H5   H5   H   0  1  N  N  N  46.976  31.097  10.510  -5.887   1.050   2.793  H5   E6O  37  
E6O  H6   H6   H   0  1  N  N  N  45.801  31.446  11.824  -4.542   2.092   2.221  H6   E6O  38  
E6O  H7   H7   H   0  1  N  N  N  45.715  24.936  10.677  -2.474  -1.030  -2.576  H7   E6O  39  
E6O  H8   H8   H   0  1  N  N  N  44.061  25.714   9.022  -4.099   0.489  -3.634  H8   E6O  40  
E6O  H9   H9   H   0  1  N  N  N  43.677  28.155   8.740  -5.736   1.694  -2.249  H9   E6O  41  
E6O  H10  H10  H   0  1  N  N  N  47.105  25.254  14.206  -3.407  -3.361  -0.291  H10  E6O  42  
E6O  H11  H11  H   0  1  N  N  N  45.708  26.345  13.916  -2.237  -3.009  -1.586  H11  E6O  43  
E6O  H12  H12  H   0  1  N  N  N  45.861  24.816  12.985  -1.676  -3.690  -0.040  H12  E6O  44  
E6O  H13  H13  H   0  1  N  N  N  52.664  21.332   9.603   4.033   1.449   1.362  H13  E6O  45  
E6O  H14  H14  H   0  1  N  N  N  49.685  19.387  10.454   3.761   0.537   2.952  H14  E6O  46  
E6O  H15  H15  H   0  1  N  N  N  50.133  20.651   9.358   2.959  -0.583   3.914  H15  E6O  47  
E6O  H16  H16  H   0  1  N  N  N  53.228  25.551  10.155   3.778   1.171  -2.886  H16  E6O  48  
E6O  H17  H17  H   0  1  N  N  N  51.412  25.566  11.840   2.478  -0.907  -2.685  H17  E6O  49  
E6O  H18  H18  H   0  1  N  N  N  50.107  25.652  12.615  -0.006  -2.403   1.245  H18  E6O  50  
E6O  H19  H19  H   0  1  N  N  N  47.782  24.557  11.393  -0.630  -1.113  -1.335  H19  E6O  51  
E6O  H20  H20  H   0  1  N  N  N  49.721  27.020   7.684   0.043   2.465   2.400  H20  E6O  52  
E6O  H21  H21  H   0  1  N  N  N  47.728  27.239  12.834  -2.366  -1.613   1.125  H21  E6O  53  
#   #
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
E6O  CL   C26  SING  N  N   1  
E6O  N16  N17  SING  N  N   2  
E6O  N16  C15  SING  N  N   3  
E6O  N17  C13  DOUB  N  N   4  
E6O  O18  C15  DOUB  N  N   5  
E6O  C9   C8   DOUB  Y  N   6  
E6O  C9   C3   SING  Y  N   7  
E6O  C15  O14  SING  N  N   8  
E6O  C8   C7   SING  Y  N   9  
E6O  C26  C25  DOUB  Y  N  10  
E6O  C26  C27  SING  Y  N  11  
E6O  C25  C24  SING  Y  N  12  
E6O  C4   C3   SING  N  N  13  
E6O  C4   C5   SING  N  N  14  
E6O  C3   C2   DOUB  Y  N  15  
E6O  N31  C29  SING  N  N  16  
E6O  C27  C28  DOUB  Y  N  17  
E6O  C7   C6   DOUB  Y  N  18  
E6O  C13  O14  SING  N  N  19  
E6O  C13  C12  SING  N  N  20  
E6O  C24  C29  SING  N  N  21  
E6O  C24  C23  DOUB  Y  N  22  
E6O  C5   C1   SING  N  N  23  
E6O  C2   C6   SING  Y  N  24  
E6O  C2   C1   SING  N  N  25  
E6O  C29  O30  DOUB  N  N  26  
E6O  C28  C23  SING  Y  N  27  
E6O  C6   C10  SING  N  N  28  
E6O  C23  S20  SING  N  N  29  
E6O  C12  C10  SING  N  N  30  
E6O  C12  N19  SING  N  N  31  
E6O  O21  S20  DOUB  N  N  32  
E6O  C10  C11  SING  N  N  33  
E6O  N19  S20  SING  N  N  34  
E6O  S20  O22  DOUB  N  N  35  
E6O  C1   H1   SING  N  N  36  
E6O  C1   H2   SING  N  N  37  
E6O  C4   H3   SING  N  N  38  
E6O  C4   H4   SING  N  N  39  
E6O  C5   H5   SING  N  N  40  
E6O  C5   H6   SING  N  N  41  
E6O  C7   H7   SING  N  N  42  
E6O  C8   H8   SING  N  N  43  
E6O  C9   H9   SING  N  N  44  
E6O  C11  H10  SING  N  N  45  
E6O  C11  H11  SING  N  N  46  
E6O  C11  H12  SING  N  N  47  
E6O  C25  H13  SING  N  N  48  
E6O  N31  H14  SING  N  N  49  
E6O  N31  H15  SING  N  N  50  
E6O  C27  H16  SING  N  N  51  
E6O  C28  H17  SING  N  N  52  
E6O  N19  H18  SING  N  N  53  
E6O  C12  H19  SING  N  N  54  
E6O  N16  H20  SING  N  N  55  
E6O  C10  H21  SING  N  N  56  
#   #
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
E6O  InChI             InChI                 1.03   "InChI=1S/C21H21ClN4O5S/c1-11(14-6-2-4-12-5-3-7-15(12)14)18(20-24-25-21(28)31-20)26-32(29,30)17-9-8-13(22)10-16(17)19(23)27/h2,4,6,8-11,18,26H,3,5,7H2,1H3,(H2,23,27)(H,25,28)/t11-,18+/m1/s1"  
E6O  InChIKey          InChI                 1.03   QYEZTBVHXSYEIR-ZMZPIMSZSA-N  
E6O  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H]([C@H](N[S](=O)(=O)c1ccc(Cl)cc1C(N)=O)C2=NNC(=O)O2)c3cccc4CCCc34"  
E6O  SMILES            CACTVS                3.385  "C[CH]([CH](N[S](=O)(=O)c1ccc(Cl)cc1C(N)=O)C2=NNC(=O)O2)c3cccc4CCCc34"  
E6O  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H](c1cccc2c1CCC2)[C@@H](C3=NNC(=O)O3)NS(=O)(=O)c4ccc(cc4C(=O)N)Cl"  
E6O  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(c1cccc2c1CCC2)C(C3=NNC(=O)O3)NS(=O)(=O)c4ccc(cc4C(=O)N)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          E6O
_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       "5-chloranyl-2-[[(1~{S},2~{R})-2-(2,3-dihydro-1~{H}-inden-4-yl)-1-(2-oxidanylidene-3~{H}-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
E6O  "Create component"  2019-11-06  PDBJ  
E6O  "Initial release"   2020-11-04  RCSB  
##
