data_V5T
#

_chem_comp.id                                   V5T
_chem_comp.name                                 "4-(1~{H}-indol-3-yl)pyrimidin-2-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H10 N4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-04-19
_chem_comp.pdbx_modified_date                   2022-04-29
_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                       210.235
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    V5T
_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       7O9Y
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
V5T  C4   C1   C  0  1  Y  N  N  20.706  -19.392   3.366   1.161   0.585  -0.000  C4   V5T   1  
V5T  C5   C2   C  0  1  Y  N  N  21.973  -19.557   3.949   2.106   1.617   0.000  C5   V5T   2  
V5T  C6   C3   C  0  1  Y  N  N  22.889  -20.521   3.449   3.447   1.283  -0.001  C6   V5T   3  
V5T  N1   N1   N  0  1  Y  N  N  22.564  -21.349   2.359   3.796   0.005  -0.002  N1   V5T   4  
V5T  N3   N2   N  0  1  Y  N  N  20.429  -20.212   2.325   1.586  -0.679   0.004  N3   V5T   5  
V5T  CAD  C4   C  0  1  Y  N  N  16.892  -16.606   4.290  -3.801   0.021   0.001  CAD  V5T   6  
V5T  CAC  C5   C  0  1  Y  N  N  15.926  -17.011   3.372  -3.843  -1.357  -0.001  CAC  V5T   7  
V5T  CAB  C6   C  0  1  Y  N  N  16.305  -18.023   2.474  -2.671  -2.099  -0.002  CAB  V5T   8  
V5T  CAA  C7   C  0  1  Y  N  N  17.578  -18.572   2.608  -1.454  -1.475  -0.002  CAA  V5T   9  
V5T  CAF  C8   C  0  1  Y  N  N  18.507  -18.156   3.503  -1.391  -0.083   0.000  CAF  V5T  10  
V5T  CAE  C9   C  0  1  Y  N  N  18.110  -17.170   4.334  -2.573   0.675   0.002  CAE  V5T  11  
V5T  NAG  N3   N  0  1  Y  N  N  19.169  -16.920   5.161  -2.211   2.005  -0.001  NAG  V5T  12  
V5T  CAH  C10  C  0  1  Y  N  N  20.196  -17.724   4.875  -0.854   2.123   0.001  CAH  V5T  13  
V5T  CAI  C11  C  0  1  Y  N  N  19.814  -18.476   3.834  -0.286   0.890   0.001  CAI  V5T  14  
V5T  C2   C12  C  0  1  Y  N  N  21.302  -21.151   1.824   2.881  -0.953  -0.002  C2   V5T  15  
V5T  NAP  N4   N  0  1  N  N  N  20.851  -21.939   0.795   3.289  -2.276   0.002  NAP  V5T  16  
V5T  H1   H1   H  0  1  N  N  N  22.255  -18.942   4.790   1.794   2.651   0.001  H1   V5T  17  
V5T  H2   H2   H  0  1  N  N  N  23.857  -20.621   3.917   4.201   2.055  -0.001  H2   V5T  18  
V5T  H3   H3   H  0  1  N  N  N  16.655  -15.816   4.987  -4.719   0.590  -0.002  H3   V5T  19  
V5T  H4   H4   H  0  1  N  N  N  14.940  -16.571   3.352  -4.797  -1.863  -0.001  H4   V5T  20  
V5T  H5   H5   H  0  1  N  N  N  15.630  -18.365   1.703  -2.720  -3.178  -0.003  H5   V5T  21  
V5T  H6   H6   H  0  1  N  N  N  17.844  -19.388   1.952  -0.546  -2.059  -0.002  H6   V5T  22  
V5T  H7   H7   H  0  1  N  N  N  19.174  -16.228   5.883  -2.832   2.749  -0.004  H7   V5T  23  
V5T  H8   H8   H  0  1  N  N  N  21.148  -17.761   5.383  -0.312   3.057  -0.000  H8   V5T  24  
V5T  H9   H9   H  0  1  N  N  N  19.911  -21.686   0.568   2.630  -2.987   0.009  H9   V5T  25  
V5T  H10  H10  H  0  1  N  N  N  21.435  -21.807  -0.006   4.235  -2.491  -0.003  H10  V5T  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
V5T  NAP  C2   SING  N  N   1  
V5T  C2   N3   DOUB  Y  N   2  
V5T  C2   N1   SING  Y  N   3  
V5T  N3   C4   SING  Y  N   4  
V5T  N1   C6   DOUB  Y  N   5  
V5T  CAB  CAA  DOUB  Y  N   6  
V5T  CAB  CAC  SING  Y  N   7  
V5T  CAA  CAF  SING  Y  N   8  
V5T  C4   CAI  SING  N  N   9  
V5T  C4   C5   DOUB  Y  N  10  
V5T  CAC  CAD  DOUB  Y  N  11  
V5T  C6   C5   SING  Y  N  12  
V5T  CAF  CAI  SING  Y  N  13  
V5T  CAF  CAE  DOUB  Y  N  14  
V5T  CAI  CAH  DOUB  Y  N  15  
V5T  CAD  CAE  SING  Y  N  16  
V5T  CAE  NAG  SING  Y  N  17  
V5T  CAH  NAG  SING  Y  N  18  
V5T  C5   H1   SING  N  N  19  
V5T  C6   H2   SING  N  N  20  
V5T  CAD  H3   SING  N  N  21  
V5T  CAC  H4   SING  N  N  22  
V5T  CAB  H5   SING  N  N  23  
V5T  CAA  H6   SING  N  N  24  
V5T  NAG  H7   SING  N  N  25  
V5T  CAH  H8   SING  N  N  26  
V5T  NAP  H9   SING  N  N  27  
V5T  NAP  H10  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
V5T  InChI             InChI                 1.03   "InChI=1S/C12H10N4/c13-12-14-6-5-11(16-12)9-7-15-10-4-2-1-3-8(9)10/h1-7,15H,(H2,13,14,16)"  
V5T  InChIKey          InChI                 1.03   QNMZWFNNJMGJPU-UHFFFAOYSA-N  
V5T  SMILES_CANONICAL  CACTVS                3.385  "Nc1nccc(n1)c2c[nH]c3ccccc23"  
V5T  SMILES            CACTVS                3.385  "Nc1nccc(n1)c2c[nH]c3ccccc23"  
V5T  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)c(c[nH]2)c3ccnc(n3)N"  
V5T  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)c(c[nH]2)c3ccnc(n3)N"  
#
_pdbx_chem_comp_identifier.comp_id          V5T
_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       "4-(1~{H}-indol-3-yl)pyrimidin-2-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
V5T  "Create component"  2021-04-19  PDBE  
V5T  "Initial release"   2022-05-04  RCSB  
##
