data_SOK
#

_chem_comp.id                                   SOK
_chem_comp.name                                 "3-(5-azanyl-2-chloranyl-phenyl)-1-methyl-4,7-dihydro-2~{H}-cyclohepta[c]pyrrol-8-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H15 Cl N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-11-25
_chem_comp.pdbx_modified_date                   2022-06-03
_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                       286.756
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SOK
_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       7B1T
_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
SOK  C    C1   C   0  1  Y  N  N  -12.104  4.196   0.773   1.771   1.607   0.921  C    SOK   1  
SOK  N    N1   N   0  1  Y  N  N  -10.851  4.603   1.099   0.424   1.673   0.942  N    SOK   2  
SOK  O    O1   O   0  1  N  N  N  -14.772  4.230  -0.529   4.314  -0.257   0.727  O    SOK   3  
SOK  C1   C2   C   0  1  N  N  N  -12.675  2.933   1.335   2.717   2.611   1.526  C1   SOK   4  
SOK  C2   C3   C   0  1  Y  N  N  -12.643  5.156  -0.079   2.130   0.455   0.253  C2   SOK   5  
SOK  C3   C4   C   0  1  N  N  N  -13.996  5.174  -0.665   3.474  -0.005  -0.112  C3   SOK   6  
SOK  C4   C5   C   0  1  N  N  N  -14.417  6.400  -1.432   3.759  -0.149  -1.593  C4   SOK   7  
SOK  C5   C6   C   0  1  N  N  N  -13.611  6.610  -2.716   2.763  -1.042  -2.247  C5   SOK   8  
SOK  C6   C7   C   0  1  N  N  N  -12.203  7.155  -2.534   1.634  -1.556  -2.023  C6   SOK   9  
SOK  C7   C8   C   0  1  N  N  N  -11.784  7.428  -1.096   0.871  -1.585  -0.731  C7   SOK  10  
SOK  C8   C9   C   0  1  Y  N  N  -11.654  6.183  -0.260   0.891  -0.221  -0.083  C8   SOK  11  
SOK  C9   C10  C   0  1  Y  N  N  -10.553  5.812   0.500  -0.119   0.576   0.308  C9   SOK  12  
SOK  C10  C11  C   0  1  Y  N  N   -9.311  6.540   0.834  -1.561   0.318   0.098  C10  SOK  13  
SOK  C12  C12  C   0  1  Y  N  N   -7.255  7.686   0.276  -3.520  -1.013   0.516  C12  SOK  14  
SOK  C14  C13  C   0  1  Y  N  N   -7.993  7.619   2.573  -3.660   0.913  -0.915  C14  SOK  15  
SOK  C15  C14  C   0  1  Y  N  N   -9.102  6.873   2.175  -2.309   1.161  -0.722  C15  SOK  16  
SOK  C11  C15  C   0  1  Y  N  N   -8.364  6.955  -0.105  -2.174  -0.775   0.715  C11  SOK  17  
SOK  C13  C16  C   0  1  Y  N  N   -7.067  8.019   1.605  -4.263  -0.174  -0.292  C13  SOK  18  
SOK  N1   N2   N   0  1  N  N  N   -7.833  7.983   3.906  -4.415   1.755  -1.736  N1   SOK  19  
SOK  CL   CL1  CL  0  0  N  N  N   -8.526  6.562  -1.790  -1.246  -1.832   1.731  CL   SOK  20  
SOK  H1   H1   H   0  1  N  N  N  -10.227  4.096   1.693  -0.090   2.390   1.346  H1   SOK  21  
SOK  H2   H2   H   0  1  N  N  N  -12.443  2.094   0.662   2.933   2.332   2.558  H2   SOK  22  
SOK  H3   H3   H   0  1  N  N  N  -12.236  2.741   2.325   3.644   2.629   0.953  H3   SOK  23  
SOK  H4   H4   H   0  1  N  N  N  -13.766  3.035   1.431   2.259   3.600   1.507  H4   SOK  24  
SOK  H5   H5   H   0  1  N  N  N  -14.283  7.280  -0.786   3.719   0.834  -2.062  H5   SOK  25  
SOK  H6   H6   H   0  1  N  N  N  -15.480  6.299  -1.698   4.756  -0.569  -1.727  H6   SOK  26  
SOK  H7   H7   H   0  1  N  N  N  -14.017  6.385  -3.691   3.121  -1.345  -3.220  H7   SOK  27  
SOK  H8   H8   H   0  1  N  N  N  -11.544  7.336  -3.370   1.157  -2.035  -2.865  H8   SOK  28  
SOK  H9   H9   H   0  1  N  N  N  -10.811  7.942  -1.109  -0.161  -1.875  -0.928  H9   SOK  29  
SOK  H10  H10  H   0  1  N  N  N  -12.538  8.081  -0.632   1.327  -2.311  -0.058  H10  SOK  30  
SOK  H11  H11  H   0  1  N  N  N   -6.534  7.998  -0.465  -3.994  -1.856   0.998  H11  SOK  31  
SOK  H12  H12  H   0  1  N  N  N   -9.814  6.546   2.918  -1.839   2.005  -1.205  H12  SOK  32  
SOK  H13  H13  H   0  1  N  N  N   -6.199  8.592   1.897  -5.316  -0.363  -0.441  H13  SOK  33  
SOK  H14  H14  H   0  1  N  N  N   -8.586  7.609   4.447  -3.994   2.513  -2.171  H14  SOK  34  
SOK  H15  H15  H   0  1  N  N  N   -6.966  7.622   4.248  -5.359   1.582  -1.871  H15  SOK  35  
#   #
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
SOK  C5   C6   DOUB  N  N   1  
SOK  C5   C4   SING  N  N   2  
SOK  C6   C7   SING  N  N   3  
SOK  CL   C11  SING  N  N   4  
SOK  C4   C3   SING  N  N   5  
SOK  C7   C8   SING  N  N   6  
SOK  C3   O    DOUB  N  N   7  
SOK  C3   C2   SING  N  N   8  
SOK  C8   C2   SING  Y  N   9  
SOK  C8   C9   DOUB  Y  N  10  
SOK  C11  C12  DOUB  Y  N  11  
SOK  C11  C10  SING  Y  N  12  
SOK  C2   C    DOUB  Y  N  13  
SOK  C12  C13  SING  Y  N  14  
SOK  C9   C10  SING  N  N  15  
SOK  C9   N    SING  Y  N  16  
SOK  C    N    SING  Y  N  17  
SOK  C    C1   SING  N  N  18  
SOK  C10  C15  DOUB  Y  N  19  
SOK  C13  C14  DOUB  Y  N  20  
SOK  C15  C14  SING  Y  N  21  
SOK  C14  N1   SING  N  N  22  
SOK  N    H1   SING  N  N  23  
SOK  C1   H2   SING  N  N  24  
SOK  C1   H3   SING  N  N  25  
SOK  C1   H4   SING  N  N  26  
SOK  C4   H5   SING  N  N  27  
SOK  C4   H6   SING  N  N  28  
SOK  C5   H7   SING  N  N  29  
SOK  C6   H8   SING  N  N  30  
SOK  C7   H9   SING  N  N  31  
SOK  C7   H10  SING  N  N  32  
SOK  C12  H11  SING  N  N  33  
SOK  C15  H12  SING  N  N  34  
SOK  C13  H13  SING  N  N  35  
SOK  N1   H14  SING  N  N  36  
SOK  N1   H15  SING  N  N  37  
#   #
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
SOK  InChI             InChI                 1.03   "InChI=1S/C16H15ClN2O/c1-9-15-11(4-2-3-5-14(15)20)16(19-9)12-8-10(18)6-7-13(12)17/h2-3,6-8,19H,4-5,18H2,1H3"  
SOK  InChIKey          InChI                 1.03   NHRQHOMIYFOZIR-UHFFFAOYSA-N  
SOK  SMILES_CANONICAL  CACTVS                3.385  "Cc1[nH]c(c2CC=CCC(=O)c12)c3cc(N)ccc3Cl"  
SOK  SMILES            CACTVS                3.385  "Cc1[nH]c(c2CC=CCC(=O)c12)c3cc(N)ccc3Cl"  
SOK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c2c(c([nH]1)c3cc(ccc3Cl)N)CC=CCC2=O"  
SOK  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c2c(c([nH]1)c3cc(ccc3Cl)N)CC=CCC2=O"  
#
_pdbx_chem_comp_identifier.comp_id          SOK
_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       "3-(5-azanyl-2-chloranyl-phenyl)-1-methyl-4,7-dihydro-2~{H}-cyclohepta[c]pyrrol-8-one"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SOK  "Create component"  2020-11-25  PDBE  
SOK  "Initial release"   2022-06-08  RCSB  
##
