data_7YV
#

_chem_comp.id                                   7YV
_chem_comp.name                                 "(1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H23 N O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-11-03
_chem_comp.pdbx_modified_date                   2021-11-26
_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                       257.371
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    7YV
_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       7VNP
_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
7YV  C10   C1   C  0  1  N  N  N  128.116  110.830  110.266  -0.726   0.292  -0.154  C10   7YV   1  
7YV  C13   C2   C  0  1  Y  N  N  126.523  108.451  108.520   2.371  -1.319  -0.144  C13   7YV   2  
7YV  C15   C3   C  0  1  Y  N  N  125.329  107.937  108.158   3.694  -1.146   0.213  C15   7YV   3  
7YV  C17   C4   C  0  1  N  N  N  125.963  112.086  108.580   1.271   2.264  -0.672  C17   7YV   4  
7YV  O01   O1   O  0  1  N  N  N  127.254  110.979  111.045  -0.444   0.997   0.792  O01   7YV   5  
7YV  N02   N1   N  0  1  N  N  N  127.917  110.224  109.012   0.243  -0.386  -0.801  N02   7YV   6  
7YV  C03   C5   C  0  1  N  N  S  130.197  109.940  110.481  -3.087   1.039   0.301  C03   7YV   7  
7YV  C04   C6   C  0  1  N  N  R  130.639  110.684  112.314  -3.850  -1.147   0.598  C04   7YV   8  
7YV  C05   C7   C  0  1  N  N  N  130.228  109.597  111.739  -3.349   0.045   1.487  C05   7YV   9  
7YV  C06   C8   C  0  1  N  N  S  129.502  111.204  110.425  -2.159   0.171  -0.603  C06   7YV  10  
7YV  C07   C9   C  0  1  N  N  N  129.787  111.857  111.794  -2.665  -1.276  -0.406  C07   7YV  11  
7YV  C08   C10  C  0  1  N  N  N  131.692  110.194  110.180  -4.478   1.020  -0.403  C08   7YV  12  
7YV  C09   C11  C  0  1  N  N  N  131.967  110.836  111.689  -4.997  -0.423  -0.205  C09   7YV  13  
7YV  C11   C12  C  0  1  Y  N  N  126.660  109.762  108.642   1.582  -0.214  -0.434  C11   7YV  14  
7YV  C12   C13  C  0  1  Y  N  N  125.682  110.627  108.411   2.125   1.062  -0.358  C12   7YV  15  
7YV  C14   C14  C  0  1  Y  N  N  124.477  110.141  108.046   3.447   1.229   0.005  C14   7YV  16  
7YV  C16   C15  C  0  1  Y  N  N  124.323  108.820  107.929   4.233   0.126   0.282  C16   7YV  17  
7YV  C18   C16  C  0  1  N  N  N  127.731  107.641  108.828   1.787  -2.705  -0.225  C18   7YV  18  
7YV  C19   C17  C  0  1  N  N  N  122.989  108.335  107.521   5.675   0.311   0.678  C19   7YV  19  
7YV  H151  H1   H  0  0  N  N  N  125.180  106.872  108.055   4.309  -2.005   0.439  H151  7YV  20  
7YV  H172  H2   H  0  0  N  N  N  125.749  112.383  109.617   0.899   2.698   0.256  H172  7YV  21  
7YV  H173  H3   H  0  0  N  N  N  127.021  112.284  108.353   1.869   3.004  -1.205  H173  7YV  22  
7YV  H171  H4   H  0  0  N  N  N  125.326  112.664  107.894   0.430   1.960  -1.295  H171  7YV  23  
7YV  H021  H5   H  0  0  N  N  N  128.687  110.125  108.382   0.011  -0.993  -1.521  H021  7YV  24  
7YV  H031  H6   H  0  0  N  N  N  129.774  109.190  109.797  -2.704   2.023   0.572  H031  7YV  25  
7YV  H041  H7   H  0  0  N  N  N  130.683  110.666  113.413  -4.141  -2.054   1.128  H041  7YV  26  
7YV  H051  H8   H  0  0  N  N  N  129.229  109.310  112.098  -2.432  -0.202   2.023  H051  7YV  27  
7YV  H052  H9   H  0  0  N  N  N  130.930  108.767  111.908  -4.125   0.408   2.161  H052  7YV  28  
7YV  H061  H10  H  0  0  N  N  N  129.860  111.843  109.604  -2.257   0.471  -1.646  H061  7YV  29  
7YV  H071  H11  H  0  0  N  N  N  130.352  112.797  111.714  -1.876  -1.900   0.015  H071  7YV  30  
7YV  H072  H12  H  0  0  N  N  N  128.877  112.026  112.389  -3.012  -1.690  -1.353  H072  7YV  31  
7YV  H082  H13  H  0  0  N  N  N  132.262  109.274  109.984  -5.153   1.734   0.070  H082  7YV  32  
7YV  H081  H14  H  0  0  N  N  N  131.859  110.910  109.362  -4.371   1.242  -1.464  H081  7YV  33  
7YV  H091  H15  H  0  0  N  N  N  132.736  110.269  112.234  -5.144  -0.910  -1.169  H091  7YV  34  
7YV  H092  H16  H  0  0  N  N  N  132.265  111.893  111.629  -5.926  -0.418   0.365  H092  7YV  35  
7YV  H141  H17  H  0  0  N  N  N  123.651  110.809  107.852   3.869   2.221   0.064  H141  7YV  36  
7YV  H181  H18  H  0  0  N  N  N  128.319  107.495  107.910   1.925  -3.100  -1.232  H181  7YV  37  
7YV  H182  H19  H  0  0  N  N  N  128.343  108.166  109.576   2.291  -3.355   0.491  H182  7YV  38  
7YV  H183  H20  H  0  0  N  N  N  127.424  106.663  109.226   0.723  -2.665   0.007  H183  7YV  39  
7YV  H191  H21  H  0  0  N  N  N  122.941  108.273  106.424   5.745   0.405   1.761  H191  7YV  40  
7YV  H192  H22  H  0  0  N  N  N  122.814  107.338  107.952   6.256  -0.552   0.350  H192  7YV  41  
7YV  H193  H23  H  0  0  N  N  N  122.219  109.032  107.883   6.068   1.212   0.208  H193  7YV  42  
#   #
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
7YV  C19  C16   SING  N  N   1  
7YV  C16  C14   DOUB  Y  N   2  
7YV  C16  C15   SING  Y  N   3  
7YV  C14  C12   SING  Y  N   4  
7YV  C15  C13   DOUB  Y  N   5  
7YV  C12  C17   SING  N  N   6  
7YV  C12  C11   DOUB  Y  N   7  
7YV  C13  C11   SING  Y  N   8  
7YV  C13  C18   SING  N  N   9  
7YV  C11  N02   SING  N  N  10  
7YV  N02  C10   SING  N  N  11  
7YV  C08  C03   SING  N  N  12  
7YV  C08  C09   SING  N  N  13  
7YV  C10  C06   SING  N  N  14  
7YV  C10  O01   DOUB  N  N  15  
7YV  C06  C03   SING  N  N  16  
7YV  C06  C07   SING  N  N  17  
7YV  C03  C05   SING  N  N  18  
7YV  C09  C04   SING  N  N  19  
7YV  C05  C04   SING  N  N  20  
7YV  C07  C04   SING  N  N  21  
7YV  C15  H151  SING  N  N  22  
7YV  C17  H172  SING  N  N  23  
7YV  C17  H173  SING  N  N  24  
7YV  C17  H171  SING  N  N  25  
7YV  N02  H021  SING  N  N  26  
7YV  C03  H031  SING  N  N  27  
7YV  C04  H041  SING  N  N  28  
7YV  C05  H051  SING  N  N  29  
7YV  C05  H052  SING  N  N  30  
7YV  C06  H061  SING  N  N  31  
7YV  C07  H071  SING  N  N  32  
7YV  C07  H072  SING  N  N  33  
7YV  C08  H082  SING  N  N  34  
7YV  C08  H081  SING  N  N  35  
7YV  C09  H091  SING  N  N  36  
7YV  C09  H092  SING  N  N  37  
7YV  C14  H141  SING  N  N  38  
7YV  C18  H181  SING  N  N  39  
7YV  C18  H182  SING  N  N  40  
7YV  C18  H183  SING  N  N  41  
7YV  C19  H191  SING  N  N  42  
7YV  C19  H192  SING  N  N  43  
7YV  C19  H193  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
7YV  InChI             InChI                 1.03   "InChI=1S/C17H23NO/c1-10-6-11(2)16(12(3)7-10)18-17(19)15-9-13-4-5-14(15)8-13/h6-7,13-15H,4-5,8-9H2,1-3H3,(H,18,19)/t13-,14+,15+/m1/s1"  
7YV  InChIKey          InChI                 1.03   SIQGKPGBLYKQBB-ILXRZTDVSA-N  
7YV  SMILES_CANONICAL  CACTVS                3.385  "Cc1cc(C)c(NC(=O)[C@H]2C[C@@H]3CC[C@H]2C3)c(C)c1"  
7YV  SMILES            CACTVS                3.385  "Cc1cc(C)c(NC(=O)[CH]2C[CH]3CC[CH]2C3)c(C)c1"  
7YV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc(c(c(c1)C)NC(=O)[C@H]2C[C@@H]3CC[C@H]2C3)C"  
7YV  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(c(c(c1)C)NC(=O)C2CC3CCC2C3)C"  
#
_pdbx_chem_comp_identifier.comp_id          7YV
_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       "(1~{S},2~{S},4~{R})-~{N}-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
7YV  "Create component"  2021-11-03  PDBJ  
7YV  "Initial release"   2021-12-01  RCSB  
##
