data_JYE
#

_chem_comp.id                                   JYE
_chem_comp.name                                 "9-(3-azidopropyl)-8-bromanyl-purin-6-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H9 Br N8"
_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                       297.115
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JYE
_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       6RBV
_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
JYE  C2   C1   C    0  1  Y  N  N  21.673  11.229  12.599   2.926   2.799   0.335  C2   JYE   1  
JYE  C4   C2   C    0  1  Y  N  N  19.371  11.437  12.761   1.481   1.013   0.375  C4   JYE   2  
JYE  C5   C3   C    0  1  Y  N  N  19.460  12.745  12.297   2.476   0.209  -0.205  C5   JYE   3  
JYE  C6   C4   C    0  1  Y  N  N  20.717  13.254  11.988   3.722   0.795  -0.487  C6   JYE   4  
JYE  C8   C5   C    0  1  Y  N  N  17.395  12.302  12.666   0.728  -1.041   0.092  C8   JYE   5  
JYE  CAE  C6   C    0  1  N  N  N  18.121   8.705  13.038  -1.826   1.080   0.013  CAE  JYE   6  
JYE  CAF  C7   C    0  1  N  N  N  17.374   7.478  13.567  -3.173   1.488   0.614  CAF  JYE   7  
JYE  CAG  C8   C    0  1  N  N  N  17.411   9.989  13.473  -0.899   0.588   1.127  CAG  JYE   8  
JYE  N1   N1   N    0  1  Y  N  N  21.794  12.469  12.152   3.894   2.082  -0.207  N1   JYE   9  
JYE  N3   N2   N    0  1  Y  N  N  20.493  10.714  12.904   1.747   2.291   0.625  N3   JYE  10  
JYE  N6   N3   N    0  1  N  N  N  20.857  14.500  11.536   4.742   0.051  -1.054  N6   JYE  11  
JYE  N7   N4   N    0  1  Y  N  N  18.225  13.255  12.246   1.952  -1.033  -0.351  N7   JYE  12  
JYE  N9   N5   N    0  1  Y  N  N  18.075  11.212  12.982   0.391   0.198   0.551  N9   JYE  13  
JYE  NAA  N6   N   -1  1  N  N  N  18.902   6.078  16.489  -6.014   0.914  -0.832  NAA  JYE  14  
JYE  NAH  N7   N    0  1  N  N  N  17.316   7.535  15.035  -4.061   1.959  -0.452  NAH  JYE  15  
JYE  NAL  N8   N    1  1  N  N  N  18.110   6.804  15.759  -5.037   1.436  -0.642  NAL  JYE  16  
JYE  BR8  BR1  BR   0  0  N  N  N  15.509  12.434  12.816  -0.414  -2.549   0.099  BR8  JYE  17  
JYE  H1   H1   H    0  1  N  N  N  22.559  10.623  12.718   3.110   3.842   0.550  H1   JYE  18  
JYE  H2   H2   H    0  1  N  N  N  18.154   8.663  11.939  -1.979   0.281  -0.712  H2   JYE  19  
JYE  H3   H3   H    0  1  N  N  N  19.146   8.705  13.436  -1.374   1.940  -0.482  H3   JYE  20  
JYE  H4   H4   H    0  1  N  N  N  16.352   7.467  13.160  -3.625   0.628   1.110  H4   JYE  21  
JYE  H5   H5   H    0  1  N  N  N  17.902   6.565  13.256  -3.020   2.287   1.340  H5   JYE  22  
JYE  H6   H6   H    0  1  N  N  N  17.387  10.021  14.572  -0.747   1.387   1.852  H6   JYE  23  
JYE  H7   H7   H    0  1  N  N  N  16.382   9.969  13.084  -1.351  -0.271   1.622  H7   JYE  24  
JYE  H8   H8   H    0  1  N  N  N  21.825  14.688  11.370   5.595   0.469  -1.251  H8   JYE  25  
JYE  H9   H9   H    0  1  N  N  N  20.346  14.604  10.683   4.604  -0.888  -1.254  H9   JYE  26  
#   #
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
JYE  N6   C6   SING  N  N   1  
JYE  C6   N1   DOUB  Y  N   2  
JYE  C6   C5   SING  Y  N   3  
JYE  N1   C2   SING  Y  N   4  
JYE  N7   C5   SING  Y  N   5  
JYE  N7   C8   DOUB  Y  N   6  
JYE  C5   C4   DOUB  Y  N   7  
JYE  C2   N3   DOUB  Y  N   8  
JYE  C8   BR8  SING  N  N   9  
JYE  C8   N9   SING  Y  N  10  
JYE  C4   N3   SING  Y  N  11  
JYE  C4   N9   SING  Y  N  12  
JYE  N9   CAG  SING  N  N  13  
JYE  CAE  CAG  SING  N  N  14  
JYE  CAE  CAF  SING  N  N  15  
JYE  CAF  NAH  SING  N  N  16  
JYE  NAH  NAL  DOUB  N  N  17  
JYE  NAL  NAA  DOUB  N  N  18  
JYE  C2   H1   SING  N  N  19  
JYE  CAE  H2   SING  N  N  20  
JYE  CAE  H3   SING  N  N  21  
JYE  CAF  H4   SING  N  N  22  
JYE  CAF  H5   SING  N  N  23  
JYE  CAG  H6   SING  N  N  24  
JYE  CAG  H7   SING  N  N  25  
JYE  N6   H8   SING  N  N  26  
JYE  N6   H9   SING  N  N  27  
#   #
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
JYE  InChI             InChI                 1.03   "InChI=1S/C8H9BrN8/c9-8-15-5-6(10)12-4-13-7(5)17(8)3-1-2-14-16-11/h4H,1-3H2,(H2,10,12,13)"  
JYE  InChIKey          InChI                 1.03   MCUGUHUWEQYYKC-UHFFFAOYSA-N  
JYE  SMILES_CANONICAL  CACTVS                3.385  "Nc1ncnc2n(CCCN=[N+]=[N-])c(Br)nc12"  
JYE  SMILES            CACTVS                3.385  "Nc1ncnc2n(CCCN=[N+]=[N-])c(Br)nc12"  
JYE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1nc(c2c(n1)n(c(n2)Br)CCCN=[N+]=[N-])N"  
JYE  SMILES            "OpenEye OEToolkits"  2.0.7  "c1nc(c2c(n1)n(c(n2)Br)CCCN=[N+]=[N-])N"  
#
_pdbx_chem_comp_identifier.comp_id          JYE
_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-(3-azidopropyl)-8-bromanyl-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
JYE  "Create component"  2019-04-11  RCSB  
JYE  "Initial release"   2020-02-19  RCSB  
##
