data_G9U
#

_chem_comp.id                                   G9U
_chem_comp.name                                 "(6R)-6-[(6-bromanyl-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 Br N O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-08-10
_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                       368.267
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    G9U
_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       7CPD
_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
G9U  C10  C1   C   0  1  N  N  R  -17.479  67.043  -41.383   2.202  -1.212   0.765  C10  G9U   1  
G9U  C13  C2   C   0  1  Y  N  N  -18.538  66.627  -43.690   0.146  -1.919  -0.428  C13  G9U   2  
G9U  C15  C3   C   0  1  Y  N  N  -17.962  65.507  -45.633  -1.826  -0.984  -1.135  C15  G9U   3  
G9U  C17  C4   C   0  1  Y  N  N  -17.481  64.489  -46.463  -3.048  -0.329  -1.022  C17  G9U   4  
G9U  C20  C5   C   0  1  Y  N  N  -17.499  64.221  -43.603  -1.532  -0.800   1.267  C20  G9U   5  
G9U  C01  C6   C   0  1  Y  N  N  -16.963  66.475  -36.404   3.291   2.910  -1.313  C01  G9U   6  
G9U  C02  C7   C   0  1  Y  N  N  -15.628  66.098  -36.510   4.323   3.249  -0.455  C02  G9U   7  
G9U  C03  C8   C   0  1  Y  N  N  -14.970  66.154  -37.734   4.901   2.290   0.360  C03  G9U   8  
G9U  C04  C9   C   0  1  Y  N  N  -15.617  66.585  -38.895   4.445   0.990   0.317  C04  G9U   9  
G9U  C05  C10  C   0  1  Y  N  N  -16.979  66.970  -38.785   3.390   0.647  -0.526  C05  G9U  10  
G9U  C06  C11  C   0  1  Y  N  N  -17.629  66.914  -37.540   2.818   1.615  -1.356  C06  G9U  11  
G9U  C07  C12  C   0  1  N  N  N  -14.841  66.625  -40.205   5.113  -0.078   1.164  C07  G9U  12  
G9U  C08  C13  C   0  1  N  N  N  -15.053  67.893  -41.082   4.148  -0.531   2.254  C08  G9U  13  
G9U  C09  C14  C   0  1  N  N  N  -16.297  67.818  -41.985   3.242  -1.652   1.764  C09  G9U  14  
G9U  C11  C15  C   0  1  N  N  N  -17.813  67.456  -39.933   2.870  -0.732  -0.509  C11  G9U  15  
G9U  O01  O1   O   0  1  N  N  N  -18.791  68.221  -39.702   2.973  -1.455  -1.476  O01  G9U  16  
G9U  C12  C16  C   0  1  N  N  N  -18.762  66.971  -42.261   1.283  -2.391   0.441  C12  G9U  17  
G9U  C14  C17  C   0  1  Y  N  N  -18.833  67.410  -44.771   0.046  -2.059  -1.759  C14  G9U  18  
G9U  N01  N1   N   0  1  Y  N  N  -18.491  66.739  -45.949  -1.125  -1.506  -2.200  N01  G9U  19  
G9U  C16  C18  C   0  1  Y  N  N  -17.984  65.396  -44.206  -1.064  -1.225   0.022  C16  G9U  20  
G9U  C18  C19  C   0  1  Y  N  N  -17.019  63.345  -45.822  -3.496   0.075   0.217  C18  G9U  21  
G9U  C19  C20  C   0  1  Y  N  N  -17.015  63.192  -44.420  -2.731  -0.151   1.355  C19  G9U  22  
G9U  BR1  BR1  BR  0  0  N  N  N  -16.343  61.878  -46.921  -5.158   0.964   0.368  BR1  G9U  23  
G9U  H11  H1   H   0  1  N  N  N  -17.130  66.003  -41.309   1.612  -0.401   1.191  H11  G9U  24  
G9U  H16  H2   H   0  1  N  N  N  -17.469  64.586  -47.539  -3.644  -0.137  -1.903  H16  G9U  25  
G9U  H18  H3   H   0  1  N  N  N  -17.500  64.115  -42.528  -0.949  -0.984   2.157  H18  G9U  26  
G9U  H01  H4   H   0  1  N  N  N  -17.473  66.427  -35.453   2.853   3.664  -1.952  H01  G9U  27  
G9U  H02  H5   H   0  1  N  N  N  -15.097  65.758  -35.633   4.681   4.267  -0.422  H02  G9U  28  
G9U  H03  H6   H   0  1  N  N  N  -13.933  65.857  -37.788   5.706   2.560   1.028  H03  G9U  29  
G9U  H04  H7   H   0  1  N  N  N  -18.663  67.217  -37.466   2.011   1.351  -2.024  H04  G9U  30  
G9U  H06  H8   H   0  1  N  N  N  -15.140  65.750  -40.800   5.377  -0.928   0.535  H06  G9U  31  
G9U  H05  H9   H   0  1  N  N  N  -13.770  66.557  -39.964   6.014   0.331   1.622  H05  G9U  32  
G9U  H08  H10  H   0  1  N  N  N  -14.167  68.026  -41.721   4.719  -0.885   3.112  H08  G9U  33  
G9U  H07  H11  H   0  1  N  N  N  -15.159  68.762  -40.416   3.532   0.315   2.560  H07  G9U  34  
G9U  H10  H12  H   0  1  N  N  N  -16.009  67.327  -42.926   2.734  -2.088   2.624  H10  G9U  35  
G9U  H09  H13  H   0  1  N  N  N  -16.631  68.845  -42.195   3.861  -2.422   1.304  H09  G9U  36  
G9U  H12  H14  H   0  1  N  N  N  -19.256  67.953  -42.222   1.849  -3.159  -0.087  H12  G9U  37  
G9U  H13  H15  H   0  1  N  N  N  -19.427  66.209  -41.829   0.885  -2.806   1.367  H13  G9U  38  
G9U  H14  H16  H   0  1  N  N  N  -19.265  68.399  -44.722   0.782  -2.536  -2.389  H14  G9U  39  
G9U  H15  H17  H   0  1  N  N  N  -18.611  67.097  -46.875  -1.417  -1.482  -3.124  H15  G9U  40  
G9U  H17  H18  H   0  1  N  N  N  -16.639  62.282  -43.977  -3.097   0.171   2.319  H17  G9U  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
G9U  BR1  C18  SING  N  N   1  
G9U  C17  C18  DOUB  Y  N   2  
G9U  C17  C15  SING  Y  N   3  
G9U  N01  C15  SING  Y  N   4  
G9U  N01  C14  SING  Y  N   5  
G9U  C18  C19  SING  Y  N   6  
G9U  C15  C16  DOUB  Y  N   7  
G9U  C14  C13  DOUB  Y  N   8  
G9U  C19  C20  DOUB  Y  N   9  
G9U  C16  C13  SING  Y  N  10  
G9U  C16  C20  SING  Y  N  11  
G9U  C13  C12  SING  N  N  12  
G9U  C12  C10  SING  N  N  13  
G9U  C09  C10  SING  N  N  14  
G9U  C09  C08  SING  N  N  15  
G9U  C10  C11  SING  N  N  16  
G9U  C08  C07  SING  N  N  17  
G9U  C07  C04  SING  N  N  18  
G9U  C11  O01  DOUB  N  N  19  
G9U  C11  C05  SING  N  N  20  
G9U  C04  C05  DOUB  Y  N  21  
G9U  C04  C03  SING  Y  N  22  
G9U  C05  C06  SING  Y  N  23  
G9U  C03  C02  DOUB  Y  N  24  
G9U  C06  C01  DOUB  Y  N  25  
G9U  C02  C01  SING  Y  N  26  
G9U  C10  H11  SING  N  N  27  
G9U  C17  H16  SING  N  N  28  
G9U  C20  H18  SING  N  N  29  
G9U  C01  H01  SING  N  N  30  
G9U  C02  H02  SING  N  N  31  
G9U  C03  H03  SING  N  N  32  
G9U  C06  H04  SING  N  N  33  
G9U  C07  H06  SING  N  N  34  
G9U  C07  H05  SING  N  N  35  
G9U  C08  H08  SING  N  N  36  
G9U  C08  H07  SING  N  N  37  
G9U  C09  H10  SING  N  N  38  
G9U  C09  H09  SING  N  N  39  
G9U  C12  H12  SING  N  N  40  
G9U  C12  H13  SING  N  N  41  
G9U  C14  H14  SING  N  N  42  
G9U  N01  H15  SING  N  N  43  
G9U  C19  H17  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
G9U  InChI             InChI                 1.03   "InChI=1S/C20H18BrNO/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"  
G9U  InChIKey          InChI                 1.03   UKUKRDMWVWUMNY-CQSZACIVSA-N  
G9U  SMILES_CANONICAL  CACTVS                3.385  "Brc1ccc2c(C[C@H]3CCCc4ccccc4C3=O)c[nH]c2c1"  
G9U  SMILES            CACTVS                3.385  "Brc1ccc2c(C[CH]3CCCc4ccccc4C3=O)c[nH]c2c1"  
G9U  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)CCC[C@@H](C2=O)Cc3c[nH]c4c3ccc(c4)Br"  
G9U  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)CCCC(C2=O)Cc3c[nH]c4c3ccc(c4)Br"  
#
_pdbx_chem_comp_identifier.comp_id          G9U
_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-bromanyl-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
G9U  "Create component"  2020-08-10  PDBJ  
G9U  "Initial release"   2021-08-11  RCSB  
##
