data_6Y1
#

_chem_comp.id                                   6Y1
_chem_comp.name                                 "~{N}-(1-adamantyl)-2-selanyl-benzamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H21 N O Se"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "Adamantyl Ebselen (open form)"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-07-21
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       334.315
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    6Y1
_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       5KWI
_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
6Y1  SE05  SE1  SE  0  0  N  N  N  27.873  57.400  195.120  -2.751   1.716   0.018  SE05  6Y1   1  
6Y1  C06   C1   C   0  1  Y  N  N  29.200  56.259  195.886  -2.940  -0.235   0.007  C06   6Y1   2  
6Y1  C07   C2   C   0  1  Y  N  N  29.477  56.358  197.239  -1.806  -1.047   0.001  C07   6Y1   3  
6Y1  C08   C3   C   0  1  N  N  N  28.714  57.387  198.088  -0.458  -0.440   0.002  C08   6Y1   4  
6Y1  N09   N1   N   0  1  N  N  N  28.727  57.149  199.500   0.636  -1.227  -0.004  N09   6Y1   5  
6Y1  C10   C4   C   0  1  N  N  N  28.063  58.023  200.478   1.972  -0.626  -0.002  C10   6Y1   6  
6Y1  C11   C5   C   0  1  N  N  N  28.705  59.340  200.510   3.029  -1.731  -0.009  C11   6Y1   7  
6Y1  C12   C6   C   0  1  N  N  N  28.086  60.251  201.515   4.424  -1.103  -0.008  C12   6Y1   8  
6Y1  C13   C7   C   0  1  N  N  N  26.651  60.352  201.333   4.591  -0.228  -1.252  C13   6Y1   9  
6Y1  C14   C8   C   0  1  N  N  N  26.600  58.125  200.295   2.139   0.249  -1.246  C14   6Y1  10  
6Y1  C15   C9   C   0  1  N  N  N  25.986  59.036  201.299   3.534   0.877  -1.244  C15   6Y1  11  
6Y1  C16   C10  C   0  1  N  N  N  26.190  58.391  202.670   3.704   1.737   0.010  C16   6Y1  12  
6Y1  C17   C11  C   0  1  N  N  N  27.665  58.245  202.979   3.537   0.863   1.254  C17   6Y1  13  
6Y1  C18   C12  C   0  1  N  N  N  28.329  59.594  202.881   4.595  -0.243   1.246  C18   6Y1  14  
6Y1  C19   C13  C   0  1  N  N  N  28.276  57.396  201.866   2.142   0.234   1.252  C19   6Y1  15  
6Y1  O20   O1   O   0  1  N  N  N  28.128  58.338  197.641  -0.336   0.769   0.009  O20   6Y1  16  
6Y1  C21   C14  C   0  1  Y  N  N  30.437  55.543  197.816  -1.949  -2.436  -0.007  C21   6Y1  17  
6Y1  C22   C15  C   0  1  Y  N  N  31.128  54.603  197.040  -3.209  -2.996  -0.008  C22   6Y1  18  
6Y1  C23   C16  C   0  1  Y  N  N  30.850  54.501  195.676  -4.330  -2.185  -0.002  C23   6Y1  19  
6Y1  C24   C17  C   0  1  Y  N  N  29.881  55.324  195.104  -4.195  -0.808   0.011  C24   6Y1  20  
6Y1  H1    H1   H   0  1  N  N  N  27.325  58.273  196.154  -2.725   2.021  -1.512  H1    6Y1  21  
6Y1  H2    H2   H   0  1  N  N  N  29.214  56.344  199.839   0.539  -2.193  -0.009  H2    6Y1  22  
6Y1  H3    H3   H   0  1  N  N  N  29.768  59.209  200.760   2.910  -2.354   0.877  H3    6Y1  23  
6Y1  H4    H4   H   0  1  N  N  N  28.617  59.800  199.515   2.908  -2.344  -0.903  H4    6Y1  24  
6Y1  H5    H5   H   0  1  N  N  N  28.562  61.242  201.484   5.178  -1.890  -0.013  H5    6Y1  25  
6Y1  H6    H6   H   0  1  N  N  N  26.453  60.871  200.384   5.585   0.219  -1.251  H6    6Y1  26  
6Y1  H7    H7   H   0  1  N  N  N  26.231  60.937  202.165   4.470  -0.841  -2.145  H7    6Y1  27  
6Y1  H8    H8   H   0  1  N  N  N  26.392  58.513  199.287   2.018  -0.364  -2.140  H8    6Y1  28  
6Y1  H9    H9   H   0  1  N  N  N  26.156  57.124  200.402   1.386   1.036  -1.241  H9    6Y1  29  
6Y1  H10   H10  H   0  1  N  N  N  24.910  59.153  201.100   3.653   1.500  -2.131  H10   6Y1  30  
6Y1  H11   H11  H   0  1  N  N  N  25.721  59.022  203.439   4.698   2.185   0.011  H11   6Y1  31  
6Y1  H12   H12  H   0  1  N  N  N  25.720  57.396  202.675   2.951   2.525   0.015  H12   6Y1  32  
6Y1  H13   H13  H   0  1  N  N  N  27.826  57.786  203.965   3.658   1.475   2.148  H13   6Y1  33  
6Y1  H14   H14  H   0  1  N  N  N  29.412  59.469  203.029   4.476  -0.866   2.133  H14   6Y1  34  
6Y1  H15   H15  H   0  1  N  N  N  27.925  60.248  203.668   5.588   0.205   1.248  H15   6Y1  35  
6Y1  H16   H16  H   0  1  N  N  N  27.808  56.401  201.881   1.389   1.022   1.258  H16   6Y1  36  
6Y1  H17   H17  H   0  1  N  N  N  29.356  57.296  202.048   2.023  -0.389   2.139  H17   6Y1  37  
6Y1  H18   H18  H   0  1  N  N  N  30.654  55.633  198.870  -1.075  -3.070  -0.012  H18   6Y1  38  
6Y1  H19   H19  H   0  1  N  N  N  31.870  53.962  197.494  -3.322  -4.070  -0.014  H19   6Y1  39  
6Y1  H20   H20  H   0  1  N  N  N  31.384  53.787  195.066  -5.315  -2.628  -0.003  H20   6Y1  40  
6Y1  H21   H21  H   0  1  N  N  N  29.656  55.238  194.051  -5.074  -0.181   0.015  H21   6Y1  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
6Y1  C24   C23  DOUB  Y  N   1  
6Y1  C24   C06  SING  Y  N   2  
6Y1  SE05  C06  SING  N  N   3  
6Y1  C23   C22  SING  Y  N   4  
6Y1  C06   C07  DOUB  Y  N   5  
6Y1  C22   C21  DOUB  Y  N   6  
6Y1  C07   C21  SING  Y  N   7  
6Y1  C07   C08  SING  N  N   8  
6Y1  O20   C08  DOUB  N  N   9  
6Y1  C08   N09  SING  N  N  10  
6Y1  N09   C10  SING  N  N  11  
6Y1  C14   C10  SING  N  N  12  
6Y1  C14   C15  SING  N  N  13  
6Y1  C10   C11  SING  N  N  14  
6Y1  C10   C19  SING  N  N  15  
6Y1  C11   C12  SING  N  N  16  
6Y1  C15   C13  SING  N  N  17  
6Y1  C15   C16  SING  N  N  18  
6Y1  C13   C12  SING  N  N  19  
6Y1  C12   C18  SING  N  N  20  
6Y1  C19   C17  SING  N  N  21  
6Y1  C16   C17  SING  N  N  22  
6Y1  C18   C17  SING  N  N  23  
6Y1  SE05  H1   SING  N  N  24  
6Y1  N09   H2   SING  N  N  25  
6Y1  C11   H3   SING  N  N  26  
6Y1  C11   H4   SING  N  N  27  
6Y1  C12   H5   SING  N  N  28  
6Y1  C13   H6   SING  N  N  29  
6Y1  C13   H7   SING  N  N  30  
6Y1  C14   H8   SING  N  N  31  
6Y1  C14   H9   SING  N  N  32  
6Y1  C15   H10  SING  N  N  33  
6Y1  C16   H11  SING  N  N  34  
6Y1  C16   H12  SING  N  N  35  
6Y1  C17   H13  SING  N  N  36  
6Y1  C18   H14  SING  N  N  37  
6Y1  C18   H15  SING  N  N  38  
6Y1  C19   H16  SING  N  N  39  
6Y1  C19   H17  SING  N  N  40  
6Y1  C21   H18  SING  N  N  41  
6Y1  C22   H19  SING  N  N  42  
6Y1  C23   H20  SING  N  N  43  
6Y1  C24   H21  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
6Y1  InChI             InChI                 1.03   "InChI=1S/C17H21NOSe/c19-16(14-3-1-2-4-15(14)20)18-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13,20H,5-10H2,(H,18,19)/t11-,12+,13-,17-"  
6Y1  InChIKey          InChI                 1.03   CBUMZOCCFOYBIQ-FBBPANFNSA-N  
6Y1  SMILES_CANONICAL  CACTVS                3.385  "[SeH]c1ccccc1C(=O)NC23CC4CC(CC(C4)C2)C3"  
6Y1  SMILES            CACTVS                3.385  "[SeH]c1ccccc1C(=O)NC23CC4CC(CC(C4)C2)C3"  
6Y1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.5  "c1ccc(c(c1)C(=O)NC23CC4CC(C2)CC(C4)C3)[SeH]"  
6Y1  SMILES            "OpenEye OEToolkits"  2.0.5  "c1ccc(c(c1)C(=O)NC23CC4CC(C2)CC(C4)C3)[SeH]"  
#
_pdbx_chem_comp_identifier.comp_id          6Y1
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.5
_pdbx_chem_comp_identifier.identifier       "~{N}-(1-adamantyl)-2-selanyl-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
6Y1  "Create component"  2016-07-21  RCSB  
6Y1  "Initial release"   2017-03-29  RCSB  
6Y1  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     6Y1
_pdbx_chem_comp_synonyms.name        "Adamantyl Ebselen (open form)"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
