data_JXN
#

_chem_comp.id                                   JXN
_chem_comp.name                                 8-bromanyl-9-ethyl-purin-6-amine
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H8 Br 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                       242.076
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JXN
_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       6RBR
_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
JXN  C2   C1   C   0  1  Y  N  N  22.012  11.240  12.808   3.474   1.135   0.180  C2   JXN   1  
JXN  C4   C2   C   0  1  Y  N  N  19.703  11.340  13.026   1.204   0.775   0.176  C4   JXN   2  
JXN  C5   C3   C   0  1  Y  N  N  19.704  12.565  12.366   1.432  -0.595  -0.029  C5   JXN   3  
JXN  C6   C4   C   0  1  Y  N  N  20.918  13.094  11.945   2.762  -1.041  -0.110  C6   JXN   4  
JXN  C8   C5   C   0  1  Y  N  N  17.681  12.073  12.860  -0.716  -0.305   0.059  C8   JXN   5  
JXN  CAA  C6   C   0  1  N  N  N  18.806   9.344  15.084  -1.166   2.833  -0.932  CAA  JXN   6  
JXN  CAE  C7   C   0  1  N  N  N  17.867   9.893  14.004  -0.883   2.187   0.426  CAE  JXN   7  
JXN  N1   N1   N   0  1  Y  N  N  22.046  12.406  12.180   3.738  -0.145  -0.007  N1   JXN   8  
JXN  N3   N2   N   0  1  Y  N  N  20.873  10.708  13.222   2.244   1.597   0.273  N3   JXN   9  
JXN  N6   N3   N   0  1  N  N  N  20.967  14.265  11.314   3.049  -2.381  -0.306  N6   JXN  10  
JXN  N7   N4   N   0  1  Y  N  N  18.445  12.996  12.283   0.220  -1.198  -0.090  N7   JXN  11  
JXN  N9   N5   N   0  1  Y  N  N  18.427  11.070  13.304  -0.160   0.929   0.227  N9   JXN  12  
JXN  BR8  BR1  BR  0  0  N  N  N  15.796  12.165  13.027  -2.572  -0.665   0.046  BR8  JXN  13  
JXN  H1   H1   H   0  1  N  N  N  22.936  10.711  12.986   4.297   1.829   0.263  H1   JXN  14  
JXN  H2   H2   H   0  1  N  N  N  18.339   8.474  15.569  -0.224   3.032  -1.443  H2   JXN  15  
JXN  H3   H3   H   0  1  N  N  N  19.757   9.040  14.623  -1.771   2.157  -1.537  H3   JXN  16  
JXN  H4   H4   H   0  1  N  N  N  18.996  10.124  15.836  -1.704   3.769  -0.785  H4   JXN  17  
JXN  H5   H5   H   0  1  N  N  N  16.918  10.184  14.478  -0.279   2.863   1.030  H5   JXN  18  
JXN  H6   H6   H   0  1  N  N  N  17.680   9.100  13.265  -1.826   1.987   0.936  H6   JXN  19  
JXN  H7   H7   H   0  1  N  N  N  21.916  14.482  11.087   3.971  -2.675  -0.369  H7   JXN  20  
JXN  H8   H8   H   0  1  N  N  N  20.427  14.214  10.474   2.328  -3.026  -0.380  H8   JXN  21  
#   #
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
JXN  N6   C6   SING  N  N   1  
JXN  C6   N1   DOUB  Y  N   2  
JXN  C6   C5   SING  Y  N   3  
JXN  N1   C2   SING  Y  N   4  
JXN  N7   C5   SING  Y  N   5  
JXN  N7   C8   DOUB  Y  N   6  
JXN  C5   C4   DOUB  Y  N   7  
JXN  C2   N3   DOUB  Y  N   8  
JXN  C8   BR8  SING  N  N   9  
JXN  C8   N9   SING  Y  N  10  
JXN  C4   N3   SING  Y  N  11  
JXN  C4   N9   SING  Y  N  12  
JXN  N9   CAE  SING  N  N  13  
JXN  CAE  CAA  SING  N  N  14  
JXN  C2   H1   SING  N  N  15  
JXN  CAA  H2   SING  N  N  16  
JXN  CAA  H3   SING  N  N  17  
JXN  CAA  H4   SING  N  N  18  
JXN  CAE  H5   SING  N  N  19  
JXN  CAE  H6   SING  N  N  20  
JXN  N6   H7   SING  N  N  21  
JXN  N6   H8   SING  N  N  22  
#   #
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
JXN  InChI             InChI                 1.03   "InChI=1S/C7H8BrN5/c1-2-13-6-4(12-7(13)8)5(9)10-3-11-6/h3H,2H2,1H3,(H2,9,10,11)"  
JXN  InChIKey          InChI                 1.03   GACDSQLJMZANKT-UHFFFAOYSA-N  
JXN  SMILES_CANONICAL  CACTVS                3.385  "CCn1c(Br)nc2c(N)ncnc12"  
JXN  SMILES            CACTVS                3.385  "CCn1c(Br)nc2c(N)ncnc12"  
JXN  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCn1c2c(c(ncn2)N)nc1Br"  
JXN  SMILES            "OpenEye OEToolkits"  2.0.7  "CCn1c2c(c(ncn2)N)nc1Br"  
#
_pdbx_chem_comp_identifier.comp_id          JXN
_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       8-bromanyl-9-ethyl-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
JXN  "Create component"  2019-04-11  RCSB  
JXN  "Initial release"   2020-02-19  RCSB  
##
