data_JXT
#

_chem_comp.id                                   JXT
_chem_comp.name                                 8-bromanyl-9-pent-4-ynyl-purin-6-amine
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H10 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                       280.124
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JXT
_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       6RBS
_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
JXT  C5   C1   C   0  1  Y  N  N  19.713  12.802  12.188   2.135  -0.095   0.165  C5   JXT   1  
JXT  C4   C2   C   0  1  Y  N  N  19.852  11.587  12.845   1.181  -0.953  -0.407  C4   JXT   2  
JXT  C2   C3   C   0  1  Y  N  N  22.135  11.707  12.592   2.738  -2.643  -0.424  C2   JXT   3  
JXT  N6   N1   N   0  1  N  N  N  20.770  14.615  11.110   4.399   0.191   0.985  N6   JXT   4  
JXT  C6   C4   C   0  1  Y  N  N  20.855  13.448  11.742   3.418  -0.606   0.422  C6   JXT   5  
JXT  C8   C5   C   0  1  Y  N  N  17.762  12.097  12.730   0.302   1.042  -0.068  C8   JXT   6  
JXT  CAA  C6   C   0  1  N  N  N  19.639   6.748  15.332  -4.940  -2.704   1.386  CAA  JXT   7  
JXT  CAD  C7   C   0  1  N  N  N  18.851   7.069  14.522  -4.273  -2.269   0.523  CAD  JXT   8  
JXT  CAF  C8   C   0  1  N  N  N  17.818   7.473  13.550  -3.437  -1.723  -0.558  CAF  JXT   9  
JXT  CAG  C9   C   0  1  N  N  N  18.149   8.798  12.849  -2.106  -1.238   0.022  CAG  JXT  10  
JXT  CAH  C10  C   0  1  N  N  N  18.306   9.933  13.867  -1.237  -0.671  -1.102  CAH  JXT  11  
JXT  N1   N2   N   0  1  Y  N  N  22.045  12.873  11.963   3.668  -1.874   0.113  N1   JXT  12  
JXT  N3   N3   N   0  1  Y  N  N  21.069  11.062  13.033   1.524  -2.207  -0.683  N3   JXT  13  
JXT  N7   N4   N   0  1  Y  N  N  18.412  13.094  12.132   1.535   1.107   0.347  N7   JXT  14  
JXT  N9   N5   N   0  1  Y  N  N  18.628  11.185  13.158   0.037  -0.207  -0.548  N9   JXT  15  
JXT  BR8  BR1  BR  0  0  N  N  N  15.879  12.001  12.931  -0.935   2.471  -0.023  BR8  JXT  16  
JXT  H1   H1   H   0  1  N  N  N  23.111  11.272  12.748   2.984  -3.668  -0.660  H1   JXT  17  
JXT  H2   H2   H   0  1  N  N  N  21.687  14.930  10.866   5.281  -0.173   1.158  H2   JXT  18  
JXT  H3   H3   H   0  1  N  N  N  20.223  14.505  10.280   4.205   1.116   1.207  H3   JXT  19  
JXT  H4   H4   H   0  1  N  N  N  20.350   6.458  16.063  -5.537  -3.093   2.157  H4   JXT  20  
JXT  H5   H5   H   0  1  N  N  N  16.861   7.585  14.080  -3.249  -2.500  -1.299  H5   JXT  21  
JXT  H6   H6   H   0  1  N  N  N  17.725   6.685  12.788  -3.953  -0.887  -1.030  H6   JXT  22  
JXT  H7   H7   H   0  1  N  N  N  19.089   8.684  12.289  -2.294  -0.462   0.763  H7   JXT  23  
JXT  H8   H8   H   0  1  N  N  N  17.336   9.049  12.152  -1.590  -2.074   0.494  H8   JXT  24  
JXT  H9   H9   H   0  1  N  N  N  17.366  10.058  14.425  -1.049  -1.448  -1.844  H9   JXT  25  
JXT  H10  H10  H   0  1  N  N  N  19.118   9.688  14.567  -1.753   0.164  -1.575  H10  JXT  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
JXT  N6   C6   SING  N  N   1  
JXT  C6   N1   DOUB  Y  N   2  
JXT  C6   C5   SING  Y  N   3  
JXT  N1   C2   SING  Y  N   4  
JXT  N7   C5   SING  Y  N   5  
JXT  N7   C8   DOUB  Y  N   6  
JXT  C5   C4   DOUB  Y  N   7  
JXT  C2   N3   DOUB  Y  N   8  
JXT  C8   BR8  SING  N  N   9  
JXT  C8   N9   SING  Y  N  10  
JXT  C4   N3   SING  Y  N  11  
JXT  C4   N9   SING  Y  N  12  
JXT  CAG  CAF  SING  N  N  13  
JXT  CAG  CAH  SING  N  N  14  
JXT  N9   CAH  SING  N  N  15  
JXT  CAF  CAD  SING  N  N  16  
JXT  CAD  CAA  TRIP  N  N  17  
JXT  C2   H1   SING  N  N  18  
JXT  N6   H2   SING  N  N  19  
JXT  N6   H3   SING  N  N  20  
JXT  CAA  H4   SING  N  N  21  
JXT  CAF  H5   SING  N  N  22  
JXT  CAF  H6   SING  N  N  23  
JXT  CAG  H7   SING  N  N  24  
JXT  CAG  H8   SING  N  N  25  
JXT  CAH  H9   SING  N  N  26  
JXT  CAH  H10  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
JXT  InChI             InChI                 1.03   "InChI=1S/C10H10BrN5/c1-2-3-4-5-16-9-7(15-10(16)11)8(12)13-6-14-9/h1,6H,3-5H2,(H2,12,13,14)"  
JXT  InChIKey          InChI                 1.03   WCMPBWUQKLZDKB-UHFFFAOYSA-N  
JXT  SMILES_CANONICAL  CACTVS                3.385  "Nc1ncnc2n(CCCC#C)c(Br)nc12"  
JXT  SMILES            CACTVS                3.385  "Nc1ncnc2n(CCCC#C)c(Br)nc12"  
JXT  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C#CCCCn1c2c(c(ncn2)N)nc1Br"  
JXT  SMILES            "OpenEye OEToolkits"  2.0.7  "C#CCCCn1c2c(c(ncn2)N)nc1Br"  
#
_pdbx_chem_comp_identifier.comp_id          JXT
_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-pent-4-ynyl-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
JXT  "Create component"  2019-04-11  RCSB  
JXT  "Initial release"   2020-02-19  RCSB  
##
