data_JY8
#

_chem_comp.id                                   JY8
_chem_comp.name                                 9-ethyl-8-methyl-purin-6-amine
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H11 N5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-04-11
_chem_comp.pdbx_modified_date                   2020-02-14
_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                       177.206
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JY8
_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       6RC1
_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
JY8  C4   C1   C  0  1  Y  N  N  19.548  11.173  13.095   0.004  -0.582   0.184  C4   JY8   1  
JY8  C5   C2   C  0  1  Y  N  N  19.530  12.450  12.460  -0.775   0.572  -0.002  C5   JY8   2  
JY8  C2   C3   C  0  1  Y  N  N  21.791  11.046  12.886  -1.907  -1.857   0.140  C2   JY8   3  
JY8  N1   N1   N  0  1  Y  N  N  21.934  12.257  12.265  -2.680  -0.802  -0.041  N1   JY8   4  
JY8  C6   C4   C  0  1  Y  N  N  20.778  12.979  12.045  -2.167   0.422  -0.116  C6   JY8   5  
JY8  C8   C5   C  0  1  Y  N  N  17.453  11.984  12.943   1.296   1.205   0.126  C8   JY8   6  
JY8  C81  C6   C  0  1  N  N  N  15.980  12.006  13.110   2.519   2.084   0.148  C81  JY8   7  
JY8  C91  C7   C  0  1  N  N  N  17.708   9.666  14.069   2.488  -0.997   0.442  C91  JY8   8  
JY8  C92  C8   C  0  1  N  N  N  17.280   8.577  13.072   3.025  -1.429  -0.924  C92  JY8   9  
JY8  N3   N2   N  0  1  Y  N  N  20.678  10.420  13.333  -0.598  -1.765   0.246  N3   JY8  10  
JY8  N6   N3   N  0  1  N  N  N  20.915  14.185  11.427  -2.986   1.522  -0.300  N6   JY8  11  
JY8  N7   N4   N  0  1  Y  N  N  18.212  12.944  12.373   0.075   1.628  -0.029  N7   JY8  12  
JY8  N9   N5   N  0  1  Y  N  N  18.223  10.876  13.402   1.305  -0.152   0.257  N9   JY8  13  
JY8  H1   H1   H  0  1  N  N  N  22.712  10.505  13.044  -2.365  -2.834   0.194  H1   JY8  14  
JY8  H2   H2   H  0  1  N  N  N  15.577  12.941  12.693   2.903   2.199  -0.865  H2   JY8  15  
JY8  H3   H3   H  0  1  N  N  N  15.538  11.148  12.581   2.256   3.063   0.550  H3   JY8  16  
JY8  H4   H4   H  0  1  N  N  N  15.731  11.945  14.180   3.284   1.627   0.777  H4   JY8  17  
JY8  H5   H5   H  0  1  N  N  N  16.838   9.945  14.681   2.217  -1.879   1.022  H5   JY8  18  
JY8  H6   H6   H  0  1  N  N  N  18.497   9.259  14.718   3.256  -0.435   0.973  H6   JY8  19  
JY8  H7   H7   H  0  1  N  N  N  16.906   7.701  13.623   2.257  -1.992  -1.454  H7   JY8  20  
JY8  H8   H8   H  0  1  N  N  N  16.484   8.968  12.421   3.296  -0.547  -1.504  H8   JY8  21  
JY8  H9   H9   H  0  1  N  N  N  18.144   8.282  12.458   3.905  -2.058  -0.785  H9   JY8  22  
JY8  H10  H10  H  0  1  N  N  N  21.881  14.350  11.228  -3.946   1.405  -0.377  H10  JY8  23  
JY8  H11  H11  H  0  1  N  N  N  20.394  14.183  10.573  -2.600   2.410  -0.353  H11  JY8  24  
#   #
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
JY8  N6   C6   SING  N  N   1  
JY8  C6   N1   DOUB  Y  N   2  
JY8  C6   C5   SING  Y  N   3  
JY8  N1   C2   SING  Y  N   4  
JY8  N7   C5   SING  Y  N   5  
JY8  N7   C8   DOUB  Y  N   6  
JY8  C5   C4   DOUB  Y  N   7  
JY8  C2   N3   DOUB  Y  N   8  
JY8  C8   C81  SING  N  N   9  
JY8  C8   N9   SING  Y  N  10  
JY8  C92  C91  SING  N  N  11  
JY8  C4   N3   SING  Y  N  12  
JY8  C4   N9   SING  Y  N  13  
JY8  N9   C91  SING  N  N  14  
JY8  C2   H1   SING  N  N  15  
JY8  C81  H2   SING  N  N  16  
JY8  C81  H3   SING  N  N  17  
JY8  C81  H4   SING  N  N  18  
JY8  C91  H5   SING  N  N  19  
JY8  C91  H6   SING  N  N  20  
JY8  C92  H7   SING  N  N  21  
JY8  C92  H8   SING  N  N  22  
JY8  C92  H9   SING  N  N  23  
JY8  N6   H10  SING  N  N  24  
JY8  N6   H11  SING  N  N  25  
#   #
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
JY8  InChI             InChI                 1.03   "InChI=1S/C8H11N5/c1-3-13-5(2)12-6-7(9)10-4-11-8(6)13/h4H,3H2,1-2H3,(H2,9,10,11)"  
JY8  InChIKey          InChI                 1.03   XTIWXGMLCTZPOO-UHFFFAOYSA-N  
JY8  SMILES_CANONICAL  CACTVS                3.385  "CCn1c(C)nc2c(N)ncnc12"  
JY8  SMILES            CACTVS                3.385  "CCn1c(C)nc2c(N)ncnc12"  
JY8  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCn1c(nc2c1ncnc2N)C"  
JY8  SMILES            "OpenEye OEToolkits"  2.0.7  "CCn1c(nc2c1ncnc2N)C"  
#
_pdbx_chem_comp_identifier.comp_id          JY8
_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       9-ethyl-8-methyl-purin-6-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
JY8  "Create component"  2019-04-11  RCSB  
JY8  "Initial release"   2020-02-19  RCSB  
##
