data_JXE
#

_chem_comp.id                                   JXE
_chem_comp.name                                 "8-bromanyl-9-(4-bromanylbutyl)purin-6-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H11 Br2 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                       349.025
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JXE
_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       6RBT
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
JXE  C13  C1   C   0  1  N  N  N  16.536  10.449  15.508  -1.058   0.313  -0.153  C13  JXE   1  
JXE  C15  C2   C   0  1  N  N  N  15.383   9.248  17.458  -3.465   0.536  -0.787  C15  JXE   2  
JXE  C02  C3   C   0  1  Y  N  N  20.761  12.851  11.975   4.359   1.607  -0.386  C02  JXE   3  
JXE  C04  C4   C   0  1  Y  N  N  21.657  11.227  13.425   2.994   3.301   0.385  C04  JXE   4  
JXE  C06  C5   C   0  1  Y  N  N  19.415  11.260  13.278   2.111   1.179   0.373  C06  JXE   5  
JXE  C07  C6   C   0  1  Y  N  N  19.458  12.349  12.338   3.320   0.691  -0.150  C07  JXE   6  
JXE  C09  C7   C   0  1  Y  N  N  17.362  11.849  12.659   1.982  -1.002   0.074  C09  JXE   7  
JXE  C12  C8   C   0  1  N  N  N  17.434   9.887  14.360  -0.088   0.098   1.010  C12  JXE   8  
JXE  C14  C9   C   0  1  N  N  N  16.699   9.753  16.884  -2.494   0.321   0.376  C14  JXE   9  
JXE  N01  N1   N   0  1  N  N  N  20.966  13.902  11.077   5.571   1.185  -0.905  N01  JXE  10  
JXE  N03  N2   N   0  1  Y  N  N  21.858  12.268  12.537   4.149   2.889  -0.105  N03  JXE  11  
JXE  N05  N3   N   0  1  Y  N  N  20.508  10.672  13.845   1.994   2.479   0.623  N05  JXE  12  
JXE  N08  N4   N   0  1  Y  N  N  18.139  12.686  11.977   3.176  -0.647  -0.309  N08  JXE  13  
JXE  N11  N5   N   0  1  Y  N  N  18.033  10.918  13.499   1.287   0.090   0.503  N11  JXE  14  
JXE  BR1  BR1  BR  0  0  N  N  N  15.447  11.823  12.576   1.313  -2.770   0.039  BR1  JXE  15  
JXE  BR2  BR2  BR  0  0  N  N  N  14.291  10.753  18.292  -5.309   0.547  -0.107  BR2  JXE  16  
JXE  H1   H1   H   0  1  N  N  N  16.777  11.515  15.636  -0.843   1.267  -0.635  H1   JXE  17  
JXE  H2   H2   H   0  1  N  N  N  15.486  10.346  15.198  -0.943  -0.494  -0.877  H2   JXE  18  
JXE  H3   H3   H   0  1  N  N  N  14.796   8.788  16.650  -3.249   1.490  -1.268  H3   JXE  19  
JXE  H4   H4   H   0  1  N  N  N  15.598   8.494  18.230  -3.349  -0.270  -1.511  H4   JXE  20  
JXE  H5   H5   H   0  1  N  N  N  22.556  10.797  13.842   2.866   4.352   0.599  H5   JXE  21  
JXE  H6   H6   H   0  1  N  N  N  16.817   9.229  13.731  -0.203   0.904   1.733  H6   JXE  22  
JXE  H7   H7   H   0  1  N  N  N  18.248   9.302  14.814  -0.303  -0.856   1.491  H7   JXE  23  
JXE  H8   H8   H   0  1  N  N  N  17.380   8.897  16.765  -2.709  -0.633   0.857  H8   JXE  24  
JXE  H9   H9   H   0  1  N  N  N  17.136  10.474  17.591  -2.610   1.128   1.100  H9   JXE  25  
JXE  H10  H10  H   0  1  N  N  N  21.947  14.073  10.981   5.711   0.247  -1.110  H10  JXE  26  
JXE  H11  H11  H   0  1  N  N  N  20.581  13.659  10.186   6.280   1.827  -1.064  H11  JXE  27  
#   #
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
JXE  N01  C02  SING  N  N   1  
JXE  C02  C07  DOUB  Y  N   2  
JXE  C02  N03  SING  Y  N   3  
JXE  N08  C07  SING  Y  N   4  
JXE  N08  C09  DOUB  Y  N   5  
JXE  C07  C06  SING  Y  N   6  
JXE  N03  C04  DOUB  Y  N   7  
JXE  BR1  C09  SING  N  N   8  
JXE  C09  N11  SING  Y  N   9  
JXE  C06  N11  SING  Y  N  10  
JXE  C06  N05  DOUB  Y  N  11  
JXE  C04  N05  SING  Y  N  12  
JXE  N11  C12  SING  N  N  13  
JXE  C12  C13  SING  N  N  14  
JXE  C13  C14  SING  N  N  15  
JXE  C14  C15  SING  N  N  16  
JXE  C15  BR2  SING  N  N  17  
JXE  C13  H1   SING  N  N  18  
JXE  C13  H2   SING  N  N  19  
JXE  C15  H3   SING  N  N  20  
JXE  C15  H4   SING  N  N  21  
JXE  C04  H5   SING  N  N  22  
JXE  C12  H6   SING  N  N  23  
JXE  C12  H7   SING  N  N  24  
JXE  C14  H8   SING  N  N  25  
JXE  C14  H9   SING  N  N  26  
JXE  N01  H10  SING  N  N  27  
JXE  N01  H11  SING  N  N  28  
#   #
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
JXE  InChI             InChI                 1.03   "InChI=1S/C9H11Br2N5/c10-3-1-2-4-16-8-6(15-9(16)11)7(12)13-5-14-8/h5H,1-4H2,(H2,12,13,14)"  
JXE  InChIKey          InChI                 1.03   VZDKFJGKRZGJKU-UHFFFAOYSA-N  
JXE  SMILES_CANONICAL  CACTVS                3.385  "Nc1ncnc2n(CCCCBr)c(Br)nc12"  
JXE  SMILES            CACTVS                3.385  "Nc1ncnc2n(CCCCBr)c(Br)nc12"  
JXE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1nc(c2c(n1)n(c(n2)Br)CCCCBr)N"  
JXE  SMILES            "OpenEye OEToolkits"  2.0.7  "c1nc(c2c(n1)n(c(n2)Br)CCCCBr)N"  
#
_pdbx_chem_comp_identifier.comp_id          JXE
_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-(4-bromanylbutyl)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
JXE  "Create component"  2019-04-11  EBI   
JXE  "Initial release"   2020-02-19  RCSB  
##
