data_JU8
#

_chem_comp.id                                   JU8
_chem_comp.name                                 "5-(1-methylindol-3-yl)pyrimidin-4-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H12 N4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-03-28
_chem_comp.pdbx_modified_date                   2020-05-01
_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                       224.261
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JU8
_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       6R6X
_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
JU8  C4   C1   C  0  1  Y  N  N  22.215  -18.993  4.639  -2.161  -0.500   0.789  C4   JU8   1  
JU8  C5   C2   C  0  1  Y  N  N  20.982  -19.024  3.885  -1.506   0.331  -0.138  C5   JU8   2  
JU8  C6   C3   C  0  1  Y  N  N  20.988  -19.994  2.842  -2.266   0.907  -1.154  C6   JU8   3  
JU8  N1   N1   N  0  1  Y  N  N  22.107  -20.862  2.564  -3.565   0.653  -1.207  N1   JU8   4  
JU8  N3   N2   N  0  1  Y  N  N  23.274  -19.817  4.382  -3.467  -0.703   0.656  N3   JU8   5  
JU8  CAP  C4   C  0  1  N  N  N  18.500  -15.536  6.111   2.872   2.690   0.475  CAP  JU8   6  
JU8  NAG  N3   N  0  1  Y  N  N  18.768  -16.607  5.141   1.905   1.617   0.231  NAG  JU8   7  
JU8  CAH  C5   C  0  1  Y  N  N  19.926  -17.260  5.126   0.548   1.776   0.216  CAH  JU8   8  
JU8  CAE  C6   C  0  1  Y  N  N  17.962  -17.082  4.183   2.231   0.303  -0.021  CAE  JU8   9  
JU8  CAD  C7   C  0  1  Y  N  N  16.699  -16.684  3.886   3.441  -0.378  -0.121  CAD  JU8  10  
JU8  CAC  C8   C  0  1  Y  N  N  16.035  -17.308  2.845   3.445  -1.729  -0.391  CAC  JU8  11  
JU8  CAB  C9   C  0  1  Y  N  N  16.711  -18.318  2.163   2.254  -2.420  -0.565  CAB  JU8  12  
JU8  CAA  C10  C  0  1  Y  N  N  18.026  -18.699  2.516   1.056  -1.770  -0.471  CAA  JU8  13  
JU8  CAF  C11  C  0  1  Y  N  N  18.656  -18.082  3.534   1.029  -0.403  -0.198  CAF  JU8  14  
JU8  CAI  C12  C  0  1  Y  N  N  19.899  -18.190  4.139  -0.050   0.586  -0.038  CAI  JU8  15  
JU8  C2   C13  C  0  1  Y  N  N  23.265  -20.773  3.340  -4.143  -0.131  -0.320  C2   JU8  16  
JU8  NAQ  N4   N  0  1  N  N  N  22.356  -18.108  5.652  -1.456  -1.100   1.820  NAQ  JU8  17  
JU8  H1   H1   H  0  1  N  N  N  20.106  -20.085  2.225  -1.803   1.551  -1.887  H1   JU8  18  
JU8  H2   H2   H  0  1  N  N  N  19.379  -15.398  6.758   3.078   2.758   1.543  H2   JU8  19  
JU8  H3   H3   H  0  1  N  N  N  18.289  -14.599  5.574   3.797   2.474  -0.060  H3   JU8  20  
JU8  H4   H4   H  0  1  N  N  N  17.631  -15.809  6.727   2.462   3.636   0.123  H4   JU8  21  
JU8  H5   H5   H  0  1  N  N  N  20.756  -17.079  5.793   0.029   2.709   0.381  H5   JU8  22  
JU8  H6   H6   H  0  1  N  N  N  16.222  -15.896  4.451   4.373   0.151   0.013  H6   JU8  23  
JU8  H7   H7   H  0  1  N  N  N  15.030  -17.023  2.571   4.385  -2.256  -0.468  H7   JU8  24  
JU8  H8   H8   H  0  1  N  N  N  16.218  -18.822  1.345   2.274  -3.479  -0.776  H8   JU8  25  
JU8  H9   H9   H  0  1  N  N  N  18.525  -19.485  1.969   0.132  -2.313  -0.608  H9   JU8  26  
JU8  H10  H10  H  0  1  N  N  N  24.118  -21.408  3.152  -5.205  -0.313  -0.397  H10  JU8  27  
JU8  H11  H11  H  0  1  N  N  N  23.261  -18.213  6.063  -0.502  -0.949   1.906  H11  JU8  28  
JU8  H12  H12  H  0  1  N  N  N  22.257  -17.178  5.298  -1.916  -1.671   2.454  H12  JU8  29  
#   #
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
JU8  CAB  CAA  DOUB  Y  N   1  
JU8  CAB  CAC  SING  Y  N   2  
JU8  CAA  CAF  SING  Y  N   3  
JU8  N1   C6   DOUB  Y  N   4  
JU8  N1   C2   SING  Y  N   5  
JU8  C6   C5   SING  Y  N   6  
JU8  CAC  CAD  DOUB  Y  N   7  
JU8  C2   N3   DOUB  Y  N   8  
JU8  CAF  CAI  SING  Y  N   9  
JU8  CAF  CAE  DOUB  Y  N  10  
JU8  C5   CAI  SING  N  N  11  
JU8  C5   C4   DOUB  Y  N  12  
JU8  CAD  CAE  SING  Y  N  13  
JU8  CAI  CAH  DOUB  Y  N  14  
JU8  CAE  NAG  SING  Y  N  15  
JU8  N3   C4   SING  Y  N  16  
JU8  C4   NAQ  SING  N  N  17  
JU8  CAH  NAG  SING  Y  N  18  
JU8  NAG  CAP  SING  N  N  19  
JU8  C6   H1   SING  N  N  20  
JU8  CAP  H2   SING  N  N  21  
JU8  CAP  H3   SING  N  N  22  
JU8  CAP  H4   SING  N  N  23  
JU8  CAH  H5   SING  N  N  24  
JU8  CAD  H6   SING  N  N  25  
JU8  CAC  H7   SING  N  N  26  
JU8  CAB  H8   SING  N  N  27  
JU8  CAA  H9   SING  N  N  28  
JU8  C2   H10  SING  N  N  29  
JU8  NAQ  H11  SING  N  N  30  
JU8  NAQ  H12  SING  N  N  31  
#   #
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
JU8  InChI             InChI                 1.03   "InChI=1S/C13H12N4/c1-17-7-11(9-4-2-3-5-12(9)17)10-6-15-8-16-13(10)14/h2-8H,1H3,(H2,14,15,16)"  
JU8  InChIKey          InChI                 1.03   IQUSYKXSEAUSFE-UHFFFAOYSA-N  
JU8  SMILES_CANONICAL  CACTVS                3.385  "Cn1cc(c2cncnc2N)c3ccccc13"  
JU8  SMILES            CACTVS                3.385  "Cn1cc(c2cncnc2N)c3ccccc13"  
JU8  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cn1cc(c2c1cccc2)c3cncnc3N"  
JU8  SMILES            "OpenEye OEToolkits"  2.0.7  "Cn1cc(c2c1cccc2)c3cncnc3N"  
#
_pdbx_chem_comp_identifier.comp_id          JU8
_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       "5-(1-methylindol-3-yl)pyrimidin-4-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
JU8  "Create component"  2019-03-28  RCSB  
JU8  "Initial release"   2020-05-06  RCSB  
##
