data_Y9A
#

_chem_comp.id                                   Y9A
_chem_comp.name                                 "~{N}-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1~{H}-1,2,3,4-tetrazol-5-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H17 N5 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-11
_chem_comp.pdbx_modified_date                   2021-02-19
_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                       295.339
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Y9A
_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       7LOT
_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
Y9A  C1   C1   C  0  1  N  N  N  -14.178  25.338   -8.170  -7.423   2.307   0.241  C1   Y9A   1  
Y9A  C2   C2   C  0  1  Y  N  N  -15.163  24.285   -8.672  -6.226   1.404   0.095  C2   Y9A   2  
Y9A  C3   C3   C  0  1  Y  N  N  -14.702  23.057   -9.114  -5.506   1.395  -1.085  C3   Y9A   3  
Y9A  C4   C4   C  0  1  Y  N  N  -15.603  22.107   -9.568  -4.408   0.566  -1.219  C4   Y9A   4  
Y9A  C5   C5   C  0  1  Y  N  N  -16.963  22.374   -9.580  -4.029  -0.254  -0.172  C5   Y9A   5  
Y9A  C6   C6   C  0  1  Y  N  N  -17.421  23.606   -9.137  -4.748  -0.245   1.008  C6   Y9A   6  
Y9A  C12  C7   C  0  1  Y  N  N  -15.759  18.609  -13.602   1.909  -2.531  -0.092  C12  Y9A   7  
Y9A  C13  C8   C  0  1  Y  N  N  -17.113  18.899  -13.557   1.889  -1.230   0.378  C13  Y9A   8  
Y9A  C14  C9   C  0  1  Y  N  N  -17.679  19.377  -12.380   0.696  -0.537   0.447  C14  Y9A   9  
Y9A  C15  C10  C  0  1  N  N  N  -17.940  18.681  -14.828   3.171  -0.568   0.814  C15  Y9A  10  
Y9A  C16  C11  C  0  1  Y  N  N  -20.283  19.418  -15.205   4.975   0.797  -0.171  C16  Y9A  11  
Y9A  C10  C12  C  0  1  Y  N  N  -15.533  19.263  -11.311  -0.461  -2.452  -0.425  C10  Y9A  12  
Y9A  C11  C13  C  0  1  Y  N  N  -14.968  18.789  -12.481   0.734  -3.141  -0.493  C11  Y9A  13  
Y9A  C7   C14  C  0  1  Y  N  N  -16.522  24.559   -8.684  -5.843   0.589   1.144  C7   Y9A  14  
Y9A  C8   C15  C  0  1  N  N  N  -17.963  21.329  -10.085  -2.833  -1.158  -0.318  C8   Y9A  15  
Y9A  C9   C16  C  0  1  Y  N  N  -16.885  19.564  -11.254  -0.483  -1.147   0.045  C9   Y9A  16  
Y9A  N1   N1   N  0  1  N  N  N  -19.358  18.503  -14.561   3.782   0.113  -0.329  N1   Y9A  17  
Y9A  N2   N2   N  0  1  Y  N  N  -20.003  20.165  -16.289   5.688   0.914   0.973  N2   Y9A  18  
Y9A  N3   N3   N  0  1  Y  N  N  -22.053  20.610  -15.676   6.702   1.969  -0.622  N3   Y9A  19  
Y9A  N4   N4   N  0  1  Y  N  N  -21.531  19.700  -14.834   5.632   1.449  -1.105  N4   Y9A  20  
Y9A  N5   N5   N  0  1  Y  N  N  -21.113  20.910  -16.581   6.812   1.687   0.631  N5   Y9A  21  
Y9A  O1   O1   O  0  1  N  N  N  -17.421  20.038  -10.045  -1.658  -0.468   0.113  O1   Y9A  22  
Y9A  H1   H1   H  0  1  N  N  N  -13.856  25.970   -9.011  -8.318   1.779  -0.088  H1   Y9A  23  
Y9A  H2   H2   H  0  1  N  N  N  -14.666  25.963   -7.408  -7.535   2.596   1.286  H2   Y9A  24  
Y9A  H3   H3   H  0  1  N  N  N  -13.302  24.840   -7.729  -7.282   3.199  -0.370  H3   Y9A  25  
Y9A  H4   H4   H  0  1  N  N  N  -13.644  22.840   -9.105  -5.802   2.035  -1.903  H4   Y9A  26  
Y9A  H5   H5   H  0  1  N  N  N  -15.242  21.150   -9.916  -3.846   0.558  -2.141  H5   Y9A  27  
Y9A  H6   H6   H  0  1  N  N  N  -18.479  23.823   -9.145  -4.453  -0.885   1.826  H6   Y9A  28  
Y9A  H7   H7   H  0  1  N  N  N  -15.319  18.241  -14.517   2.843  -3.069  -0.149  H7   Y9A  29  
Y9A  H8   H8   H  0  1  N  N  N  -18.734  19.603  -12.341   0.682   0.478   0.814  H8   Y9A  30  
Y9A  H9   H9   H  0  1  N  N  N  -17.565  17.783  -15.340   2.956   0.158   1.598  H9   Y9A  31  
Y9A  H10  H10  H  0  1  N  N  N  -17.814  19.556  -15.482   3.858  -1.323   1.197  H10  Y9A  32  
Y9A  H11  H11  H  0  1  N  N  N  -14.916  19.400  -10.435  -1.378  -2.929  -0.739  H11  Y9A  33  
Y9A  H12  H12  H  0  1  N  N  N  -13.913  18.560  -12.520   0.752  -4.157  -0.859  H12  Y9A  34  
Y9A  H13  H13  H  0  1  N  N  N  -16.881  25.517   -8.339  -6.405   0.596   2.066  H13  Y9A  35  
Y9A  H14  H14  H  0  1  N  N  N  -18.238  21.569  -11.123  -2.974  -2.050   0.293  H14  Y9A  36  
Y9A  H15  H15  H  0  1  N  N  N  -18.862  21.359   -9.452  -2.721  -1.448  -1.363  H15  Y9A  37  
Y9A  H16  H16  H  0  1  N  N  N  -19.490  18.590  -13.574   3.351   0.086  -1.198  H16  Y9A  38  
Y9A  H17  H17  H  0  1  N  N  N  -19.138  20.174  -16.791   5.470   0.545   1.843  H17  Y9A  39  
#   #
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
Y9A  N5   N2   SING  Y  N   1  
Y9A  N5   N3   DOUB  Y  N   2  
Y9A  N2   C16  SING  Y  N   3  
Y9A  N3   N4   SING  Y  N   4  
Y9A  C16  N4   DOUB  Y  N   5  
Y9A  C16  N1   SING  N  N   6  
Y9A  C15  N1   SING  N  N   7  
Y9A  C15  C13  SING  N  N   8  
Y9A  C12  C13  DOUB  Y  N   9  
Y9A  C12  C11  SING  Y  N  10  
Y9A  C13  C14  SING  Y  N  11  
Y9A  C11  C10  DOUB  Y  N  12  
Y9A  C14  C9   DOUB  Y  N  13  
Y9A  C10  C9   SING  Y  N  14  
Y9A  C9   O1   SING  N  N  15  
Y9A  C8   O1   SING  N  N  16  
Y9A  C8   C5   SING  N  N  17  
Y9A  C5   C4   DOUB  Y  N  18  
Y9A  C5   C6   SING  Y  N  19  
Y9A  C4   C3   SING  Y  N  20  
Y9A  C6   C7   DOUB  Y  N  21  
Y9A  C3   C2   DOUB  Y  N  22  
Y9A  C7   C2   SING  Y  N  23  
Y9A  C2   C1   SING  N  N  24  
Y9A  C1   H1   SING  N  N  25  
Y9A  C1   H2   SING  N  N  26  
Y9A  C1   H3   SING  N  N  27  
Y9A  C3   H4   SING  N  N  28  
Y9A  C4   H5   SING  N  N  29  
Y9A  C6   H6   SING  N  N  30  
Y9A  C12  H7   SING  N  N  31  
Y9A  C14  H8   SING  N  N  32  
Y9A  C15  H9   SING  N  N  33  
Y9A  C15  H10  SING  N  N  34  
Y9A  C10  H11  SING  N  N  35  
Y9A  C11  H12  SING  N  N  36  
Y9A  C7   H13  SING  N  N  37  
Y9A  C8   H14  SING  N  N  38  
Y9A  C8   H15  SING  N  N  39  
Y9A  N1   H16  SING  N  N  40  
Y9A  N2   H17  SING  N  N  41  
#   #
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
Y9A  InChI             InChI                 1.03   "InChI=1S/C16H17N5O/c1-12-5-7-13(8-6-12)11-22-15-4-2-3-14(9-15)10-17-16-18-20-21-19-16/h2-9H,10-11H2,1H3,(H2,17,18,19,20,21)"  
Y9A  InChIKey          InChI                 1.03   HREJSYOOKBBZAB-UHFFFAOYSA-N  
Y9A  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc(COc2cccc(CNc3[nH]nnn3)c2)cc1"  
Y9A  SMILES            CACTVS                3.385  "Cc1ccc(COc2cccc(CNc3[nH]nnn3)c2)cc1"  
Y9A  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)COc2cccc(c2)CNc3[nH]nnn3"  
Y9A  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)COc2cccc(c2)CNc3[nH]nnn3"  
#
_pdbx_chem_comp_identifier.comp_id          Y9A
_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       "~{N}-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1~{H}-1,2,3,4-tetrazol-5-amine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
Y9A  "Create component"  2021-02-11  RCSB  
Y9A  "Modify synonyms"   2021-02-14  RCSB  
Y9A  "Initial release"   2021-02-24  RCSB  
##
