data_Y8A
#

_chem_comp.id                                   Y8A
_chem_comp.name                                 "9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H19 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                    2019-11-29
_chem_comp.pdbx_modified_date                   2020-02-21
_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                       338.831
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Y8A
_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       6V3R
_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
Y8A  C01   C1   C   0  1  Y  N  N  -47.839  -25.880  31.455   3.446   0.378   0.683  C01   Y8A   1  
Y8A  C02   C2   C   0  1  Y  N  N  -48.658  -26.417  30.463   3.648   1.683   0.291  C02   Y8A   2  
Y8A  C03   C3   C   0  1  Y  N  N  -48.328  -27.638  29.868   2.759   2.302  -0.586  C03   Y8A   3  
Y8A  C04   C4   C   0  1  Y  N  N  -47.179  -28.316  30.264   1.668   1.618  -1.072  C04   Y8A   4  
Y8A  C05   C5   C   0  1  Y  N  N  -46.341  -27.765  31.274   1.443   0.300  -0.691  C05   Y8A   5  
Y8A  C06   C6   C   0  1  Y  N  N  -46.671  -26.573  31.856   2.340  -0.334   0.196  C06   Y8A   6  
Y8A  C08   C7   C   0  1  Y  N  N  -44.743  -27.349  32.773   0.716  -1.784  -0.355  C08   Y8A   7  
Y8A  C09   C8   C   0  1  Y  N  N  -45.633  -26.301  32.828   1.862  -1.640   0.387  C09   Y8A   8  
Y8A  C10   C9   C   0  1  N  N  N  -43.532  -27.317  33.712  -0.007  -3.065  -0.350  C10   Y8A   9  
Y8A  C12   C10  C   0  1  N  N  N  -44.650  -25.529  35.089   1.216  -3.639   1.672  C12   Y8A  10  
Y8A  C13   C11  C   0  1  N  N  N  -45.417  -25.119  33.807   2.395  -2.774   1.222  C13   Y8A  11  
Y8A  C14   C12  C   0  1  N  N  N  -42.440  -28.390  33.722  -1.031  -3.389  -1.408  C14   Y8A  12  
Y8A  C15   C13  C   0  1  N  N  N  -44.596  -29.493  31.408  -0.679  -0.368  -1.903  C15   Y8A  13  
Y8A  C16   C14  C   0  1  Y  N  N  -43.437  -29.356  30.419  -1.835   0.181  -1.108  C16   Y8A  14  
Y8A  C17   C15  C   0  1  Y  N  N  -43.160  -30.414  29.571  -2.043   1.546  -1.044  C17   Y8A  15  
Y8A  C18   C16  C   0  1  Y  N  N  -42.116  -30.331  28.669  -3.103   2.050  -0.315  C18   Y8A  16  
Y8A  C19   C17  C   0  1  Y  N  N  -41.346  -29.187  28.614  -3.956   1.189   0.352  C19   Y8A  17  
Y8A  C20   C18  C   0  1  Y  N  N  -41.612  -28.127  29.460  -3.747  -0.177   0.288  C20   Y8A  18  
Y8A  C21   C19  C   0  1  Y  N  N  -42.660  -28.212  30.360  -2.690  -0.681  -0.446  C21   Y8A  19  
Y8A  C24   C20  C   0  1  N  N  N  -50.899  -25.924  30.934   4.872   3.722   0.319  C24   Y8A  20  
Y8A  N07   N1   N   0  1  Y  N  N  -45.189  -28.226  31.818   0.456  -0.614  -1.010  N07   Y8A  21  
Y8A  N11   N2   N   0  1  N  N  N  -43.495  -26.372  34.796   0.269  -3.907   0.600  N11   Y8A  22  
Y8A  O23   O1   O   0  1  N  N  N  -49.812  -25.728  30.072   4.721   2.373   0.764  O23   Y8A  23  
Y8A  CL22  CL1  CL  0  0  N  N  N  -40.003  -29.084  27.449  -5.287   1.822   1.269  CL22  Y8A  24  
Y8A  H1    H1   H   0  1  N  N  N  -48.095  -24.938  31.917   4.141  -0.098   1.359  H1    Y8A  25  
Y8A  H2    H2   H   0  1  N  N  N  -48.964  -28.055  29.101   2.927   3.326  -0.886  H2    Y8A  26  
Y8A  H3    H3   H   0  1  N  N  N  -46.923  -29.260  29.805   0.985   2.106  -1.752  H3    Y8A  27  
Y8A  H4    H4   H   0  1  N  N  N  -44.303  -24.619  35.600   1.599  -4.588   2.047  H4    Y8A  28  
Y8A  H5    H5   H   0  1  N  N  N  -45.334  -26.083  35.749   0.693  -3.127   2.480  H5    Y8A  29  
Y8A  H6    H6   H   0  1  N  N  N  -44.843  -24.336  33.290   3.085  -3.374   0.628  H6    Y8A  30  
Y8A  H7    H7   H   0  1  N  N  N  -46.400  -24.721  34.099   2.912  -2.376   2.095  H7    Y8A  31  
Y8A  H8    H8   H   0  1  N  N  N  -41.789  -28.243  34.596  -0.529  -3.792  -2.288  H8    Y8A  32  
Y8A  H9    H9   H   0  1  N  N  N  -42.905  -29.386  33.774  -1.733  -4.127  -1.020  H9    Y8A  33  
Y8A  H10   H10  H   0  1  N  N  N  -41.842  -28.312  32.802  -1.571  -2.482  -1.681  H10   Y8A  34  
Y8A  H11   H11  H   0  1  N  N  N  -45.380  -30.104  30.937  -0.976  -1.304  -2.378  H11   Y8A  35  
Y8A  H12   H12  H   0  1  N  N  N  -44.223  -30.005  32.307  -0.390   0.352  -2.669  H12   Y8A  36  
Y8A  H13   H13  H   0  1  N  N  N  -43.763  -31.309  29.614  -1.378   2.219  -1.565  H13   Y8A  37  
Y8A  H14   H14  H   0  1  N  N  N  -41.903  -31.159  28.009  -3.266   3.117  -0.265  H14   Y8A  38  
Y8A  H15   H15  H   0  1  N  N  N  -41.004  -27.235  29.419  -4.412  -0.850   0.809  H15   Y8A  39  
Y8A  H16   H16  H   0  1  N  N  N  -42.872  -27.383  31.019  -2.527  -1.747  -0.496  H16   Y8A  40  
Y8A  H17   H17  H   0  1  N  N  N  -51.766  -25.356  30.567   4.969   3.738  -0.767  H17   Y8A  41  
Y8A  H18   H18  H   0  1  N  N  N  -51.150  -26.994  30.969   3.998   4.302   0.614  H18   Y8A  42  
Y8A  H19   H19  H   0  1  N  N  N  -50.634  -25.576  31.943   5.765   4.155   0.770  H19   Y8A  43  
#   #
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
Y8A  CL22  C19  SING  N  N   1  
Y8A  C19   C18  DOUB  Y  N   2  
Y8A  C19   C20  SING  Y  N   3  
Y8A  C18   C17  SING  Y  N   4  
Y8A  C20   C21  DOUB  Y  N   5  
Y8A  C17   C16  DOUB  Y  N   6  
Y8A  C03   C04  DOUB  Y  N   7  
Y8A  C03   C02  SING  Y  N   8  
Y8A  O23   C02  SING  N  N   9  
Y8A  O23   C24  SING  N  N  10  
Y8A  C04   C05  SING  Y  N  11  
Y8A  C21   C16  SING  Y  N  12  
Y8A  C16   C15  SING  N  N  13  
Y8A  C02   C01  DOUB  Y  N  14  
Y8A  C05   N07  SING  Y  N  15  
Y8A  C05   C06  DOUB  Y  N  16  
Y8A  C15   N07  SING  N  N  17  
Y8A  C01   C06  SING  Y  N  18  
Y8A  N07   C08  SING  Y  N  19  
Y8A  C06   C09  SING  Y  N  20  
Y8A  C08   C09  DOUB  Y  N  21  
Y8A  C08   C10  SING  N  N  22  
Y8A  C09   C13  SING  N  N  23  
Y8A  C10   C14  SING  N  N  24  
Y8A  C10   N11  DOUB  N  N  25  
Y8A  C13   C12  SING  N  N  26  
Y8A  N11   C12  SING  N  N  27  
Y8A  C01   H1   SING  N  N  28  
Y8A  C03   H2   SING  N  N  29  
Y8A  C04   H3   SING  N  N  30  
Y8A  C12   H4   SING  N  N  31  
Y8A  C12   H5   SING  N  N  32  
Y8A  C13   H6   SING  N  N  33  
Y8A  C13   H7   SING  N  N  34  
Y8A  C14   H8   SING  N  N  35  
Y8A  C14   H9   SING  N  N  36  
Y8A  C14   H10  SING  N  N  37  
Y8A  C15   H11  SING  N  N  38  
Y8A  C15   H12  SING  N  N  39  
Y8A  C17   H13  SING  N  N  40  
Y8A  C18   H14  SING  N  N  41  
Y8A  C20   H15  SING  N  N  42  
Y8A  C21   H16  SING  N  N  43  
Y8A  C24   H17  SING  N  N  44  
Y8A  C24   H18  SING  N  N  45  
Y8A  C24   H19  SING  N  N  46  
#   #
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
Y8A  SMILES            ACDLabs               12.01  "c1c2c(ccc1OC)n(c3c2CCN=C3C)Cc4ccc(cc4)Cl"  
Y8A  InChI             InChI                 1.03   "InChI=1S/C20H19ClN2O/c1-13-20-17(9-10-22-13)18-11-16(24-2)7-8-19(18)23(20)12-14-3-5-15(21)6-4-14/h3-8,11H,9-10,12H2,1-2H3"  
Y8A  InChIKey          InChI                 1.03   SRMUEFRMPPZYOH-UHFFFAOYSA-N  
Y8A  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc2n(Cc3ccc(Cl)cc3)c4C(=NCCc4c2c1)C"  
Y8A  SMILES            CACTVS                3.385  "COc1ccc2n(Cc3ccc(Cl)cc3)c4C(=NCCc4c2c1)C"  
Y8A  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1=NCCc2c1n(c3c2cc(cc3)OC)Cc4ccc(cc4)Cl"  
Y8A  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1=NCCc2c1n(c3c2cc(cc3)OC)Cc4ccc(cc4)Cl"  
#   #
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
Y8A  "SYSTEMATIC NAME"  ACDLabs               12.01  "9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline"  
Y8A  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-3,4-dihydropyrido[3,4-b]indole"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
Y8A  "Create component"  2019-11-29  RCSB  
Y8A  "Initial release"   2020-02-26  RCSB  
##
