data_G9X
#

_chem_comp.id                                   G9X
_chem_comp.name                                 "(6R)-6-[(6-chloranyl-1H-indol-3-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H18 Cl N O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-08-11
_chem_comp.pdbx_modified_date                   2021-08-06
_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                       323.816
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    G9X
_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       7CPQ
_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
G9X  C10   C1   C   0  1  N  N  R  -17.530  66.842  -41.420   1.392  -1.285   0.645  C10   G9X   1  
G9X  C13   C2   C   0  1  N  N  N  -18.811  66.800  -42.247   0.352  -2.334   0.247  C13   G9X   2  
G9X  C15   C3   C   0  1  Y  N  N  -18.872  67.362  -44.738  -0.914  -1.662  -1.856  C15   G9X   3  
G9X  C17   C4   C   0  1  Y  N  N  -17.990  65.518  -45.611  -2.652  -0.484  -1.053  C17   G9X   4  
G9X  C20   C5   C   0  1  Y  N  N  -16.901  63.111  -45.886  -4.167   0.582   0.465  C20   G9X   5  
G9X  C21   C6   C   0  1  Y  N  N  -16.920  62.951  -44.420  -3.394   0.167   1.543  C21   G9X   6  
G9X  C22   C7   C   0  1  Y  N  N  -17.475  64.054  -43.562  -2.268  -0.580   1.341  C22   G9X   7  
G9X  C01   C8   C   0  1  Y  N  N  -16.959  66.155  -36.344   2.810   2.906  -1.065  C01   G9X   8  
G9X  C02   C9   C   0  1  Y  N  N  -15.465  65.866  -36.537   3.898   3.057  -0.222  C02   G9X   9  
G9X  C03   C10  C   0  1  Y  N  N  -14.781  66.075  -37.883   4.405   1.971   0.472  C03   G9X  10  
G9X  C04   C11  C   0  1  Y  N  N  -15.609  66.589  -39.056   3.824   0.731   0.322  C04   G9X  11  
G9X  C05   C12  C   0  1  Y  N  N  -17.070  66.877  -38.871   2.714   0.575  -0.507  C05   G9X  12  
G9X  C06   C13  C   0  1  Y  N  N  -17.774  66.671  -37.523   2.212   1.671  -1.214  C06   G9X  13  
G9X  C07   C14  C   0  1  N  N  N  -14.887  66.802  -40.400   4.410  -0.475   1.032  C07   G9X  14  
G9X  C08   C15  C   0  1  N  N  N  -15.352  68.047  -41.149   3.441  -0.944   2.112  C08   G9X  15  
G9X  C09   C16  C   0  1  N  N  N  -16.488  67.716  -42.100   2.415  -1.919   1.553  C09   G9X  16  
G9X  C11   C17  C   0  1  N  N  N  -17.890  67.393  -40.038   2.062  -0.743  -0.602  C11   G9X  17  
G9X  O12   O1   O   0  1  N  N  N  -18.747  68.189  -39.834   2.063  -1.372  -1.639  O12   G9X  18  
G9X  C14   C18  C   0  1  Y  N  N  -18.554  66.504  -43.705  -0.761  -1.671  -0.523  C14   G9X  19  
G9X  N16   N1   N   0  1  Y  N  N  -18.524  66.745  -45.909  -2.039  -0.958  -2.192  N16   G9X  20  
G9X  C18   C19  C   0  1  Y  N  N  -18.021  65.372  -44.231  -1.882  -0.915   0.042  C18   G9X  21  
G9X  C19   C20  C   0  1  Y  N  N  -17.419  64.366  -46.519  -3.799   0.269  -0.826  C19   G9X  22  
G9X  CL2   CL1  CL  0  0  N  N  N  -16.268  61.797  -46.879  -5.594   1.531   0.746  CL2   G9X  23  
G9X  H101  H1   H   0  0  N  N  N  -17.134  65.821  -41.311   0.898  -0.469   1.173  H101  G9X  24  
G9X  H132  H2   H   0  0  N  N  N  -19.312  67.776  -42.169   0.823  -3.094  -0.377  H132  G9X  25  
G9X  H131  H3   H   0  0  N  N  N  -19.467  66.017  -41.839  -0.054  -2.801   1.144  H131  G9X  26  
G9X  H151  H4   H   0  0  N  N  N  -19.315  68.342  -44.640  -0.247  -2.137  -2.560  H151  G9X  27  
G9X  H211  H5   H   0  0  N  N  N  -16.538  62.048  -43.966  -3.696   0.421   2.548  H211  G9X  28  
G9X  H221  H6   H   0  0  N  N  N  -17.499  63.943  -42.488  -1.679  -0.909   2.184  H221  G9X  29  
G9X  H011  H7   H   0  0  N  N  N  -17.427  65.995  -35.384   2.428   3.757  -1.608  H011  G9X  30  
G9X  H021  H8   H   0  0  N  N  N  -14.885  65.506  -35.700   4.354   4.029  -0.104  H021  G9X  31  
G9X  H031  H9   H   0  0  N  N  N  -13.729  65.863  -38.004   5.254   2.095   1.128  H031  G9X  32  
G9X  H061  H10  H   0  0  N  N  N  -18.826  66.888  -37.412   1.362   1.553  -1.870  H061  G9X  33  
G9X  H071  H11  H   0  0  N  N  N  -15.070  65.924  -41.037   4.570  -1.279   0.313  H071  G9X  34  
G9X  H072  H12  H   0  0  N  N  N  -13.808  66.895  -40.205   5.361  -0.201   1.489  H072  G9X  35  
G9X  H081  H13  H   0  0  N  N  N  -14.509  68.457  -41.724   4.003  -1.434   2.907  H081  G9X  36  
G9X  H082  H14  H   0  0  N  N  N  -15.698  68.796  -40.422   2.921  -0.079   2.524  H082  G9X  37  
G9X  H091  H15  H   0  0  N  N  N  -16.083  67.181  -42.972   1.894  -2.390   2.387  H091  G9X  38  
G9X  H092  H16  H   0  0  N  N  N  -16.963  68.651  -42.432   2.941  -2.694   0.995  H092  G9X  39  
G9X  H161  H17  H   0  0  N  N  N  -18.640  67.125  -46.827  -2.355  -0.810  -3.097  H161  G9X  40  
G9X  H191  H18  H   0  0  N  N  N  -17.401  64.480  -47.593  -4.406   0.595  -1.657  H191  G9X  41  
#   #
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
G9X  CL2  C20   SING  N  N   1  
G9X  C19  C20   DOUB  Y  N   2  
G9X  C19  C17   SING  Y  N   3  
G9X  N16  C17   SING  Y  N   4  
G9X  N16  C15   SING  Y  N   5  
G9X  C20  C21   SING  Y  N   6  
G9X  C17  C18   DOUB  Y  N   7  
G9X  C15  C14   DOUB  Y  N   8  
G9X  C21  C22   DOUB  Y  N   9  
G9X  C18  C14   SING  Y  N  10  
G9X  C18  C22   SING  Y  N  11  
G9X  C14  C13   SING  N  N  12  
G9X  C13  C10   SING  N  N  13  
G9X  C09  C10   SING  N  N  14  
G9X  C09  C08   SING  N  N  15  
G9X  C10  C11   SING  N  N  16  
G9X  C08  C07   SING  N  N  17  
G9X  C07  C04   SING  N  N  18  
G9X  C11  O12   DOUB  N  N  19  
G9X  C11  C05   SING  N  N  20  
G9X  C04  C05   DOUB  Y  N  21  
G9X  C04  C03   SING  Y  N  22  
G9X  C05  C06   SING  Y  N  23  
G9X  C03  C02   DOUB  Y  N  24  
G9X  C06  C01   DOUB  Y  N  25  
G9X  C02  C01   SING  Y  N  26  
G9X  C10  H101  SING  N  N  27  
G9X  C13  H132  SING  N  N  28  
G9X  C13  H131  SING  N  N  29  
G9X  C15  H151  SING  N  N  30  
G9X  C21  H211  SING  N  N  31  
G9X  C22  H221  SING  N  N  32  
G9X  C01  H011  SING  N  N  33  
G9X  C02  H021  SING  N  N  34  
G9X  C03  H031  SING  N  N  35  
G9X  C06  H061  SING  N  N  36  
G9X  C07  H071  SING  N  N  37  
G9X  C07  H072  SING  N  N  38  
G9X  C08  H081  SING  N  N  39  
G9X  C08  H082  SING  N  N  40  
G9X  C09  H091  SING  N  N  41  
G9X  C09  H092  SING  N  N  42  
G9X  N16  H161  SING  N  N  43  
G9X  C19  H191  SING  N  N  44  
#   #
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
G9X  InChI             InChI                 1.03   "InChI=1S/C20H18ClNO/c21-16-8-9-17-15(12-22-19(17)11-16)10-14-6-3-5-13-4-1-2-7-18(13)20(14)23/h1-2,4,7-9,11-12,14,22H,3,5-6,10H2/t14-/m1/s1"  
G9X  InChIKey          InChI                 1.03   GVUXLVCNOFJITN-CQSZACIVSA-N  
G9X  SMILES_CANONICAL  CACTVS                3.385  "Clc1ccc2c(C[C@H]3CCCc4ccccc4C3=O)c[nH]c2c1"  
G9X  SMILES            CACTVS                3.385  "Clc1ccc2c(C[CH]3CCCc4ccccc4C3=O)c[nH]c2c1"  
G9X  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)CCC[C@@H](C2=O)Cc3c[nH]c4c3ccc(c4)Cl"  
G9X  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)CCCC(C2=O)Cc3c[nH]c4c3ccc(c4)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          G9X
_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       "(6~{R})-6-[(6-chloranyl-1~{H}-indol-3-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-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
G9X  "Create component"  2020-08-11  PDBJ  
G9X  "Initial release"   2021-08-11  RCSB  
##
