data_0BG
#

_chem_comp.id                                   0BG
_chem_comp.name                                 "N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H20 N6 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-06-07
_chem_comp.pdbx_modified_date                   2022-05-13
_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                       324.380
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    0BG
_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       7N4R
_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
0BG  N1   N1   N  0  1  Y  N  N  18.384  4.847  -0.056  -5.914   1.962   0.121  N1   0BG   1  
0BG  N3   N2   N  0  1  N  N  N  21.877  6.853   1.072  -2.679  -0.551  -0.059  N3   0BG   2  
0BG  C4   C1   C  0  1  Y  N  N  19.695  5.911   1.694  -5.076  -0.239   0.101  C4   0BG   3  
0BG  C5   C2   C  0  1  Y  N  N  20.737  6.142   0.748  -3.779   0.285   0.003  C5   0BG   4  
0BG  C6   C3   C  0  1  N  N  N  23.027  7.028   0.185  -2.800  -1.499  -1.175  C6   0BG   5  
0BG  C10  C4   C  0  1  N  N  N  22.533  8.031   5.393   2.195  -0.559   0.059  C10  0BG   6  
0BG  C13  C5   C  0  1  Y  N  N  22.285  6.931   9.786   6.124   1.206  -0.141  C13  0BG   7  
0BG  C15  C6   C  0  1  Y  N  N  23.752  5.062   9.988   8.491   0.862  -0.021  C15  0BG   8  
0BG  C17  C7   C  0  1  Y  N  N  23.890  6.481   8.047   7.006  -0.997   0.247  C17  0BG   9  
0BG  C1   C8   C  0  1  Y  N  N  18.556  5.235   1.217  -6.162   0.654   0.161  C1   0BG  10  
0BG  C11  C9   C  0  1  N  N  N  23.056  8.778   6.602   3.472   0.235  -0.043  C11  0BG  11  
0BG  C12  C10  C  0  1  Y  N  N  22.845  7.253   8.540   5.918  -0.150   0.079  C12  0BG  12  
0BG  C14  C11  C  0  1  Y  N  N  22.741  5.839  10.506   7.410   1.707  -0.193  C14  0BG  13  
0BG  C16  C12  C  0  1  Y  N  N  24.312  5.376   8.772   8.289  -0.487   0.205  C16  0BG  14  
0BG  C18  C13  C  0  1  N  N  N  21.966  7.732   2.244  -1.434   0.222  -0.158  C18  0BG  15  
0BG  C19  C14  C  0  1  Y  N  N  19.413  5.137  -0.861  -4.681   2.409   0.029  C19  0BG  16  
0BG  C2   C15  C  0  1  Y  N  N  18.224  5.636   3.364  -6.980  -1.434   0.252  C2   0BG  17  
0BG  C3   C16  C  0  1  Y  N  N  19.459  6.133   3.093  -5.649  -1.583   0.163  C3   0BG  18  
0BG  C9   C17  C  0  1  N  N  N  23.115  7.284   3.127  -0.236  -0.712   0.026  C9   0BG  19  
0BG  N2   N3   N  0  1  Y  N  N  17.659  5.098   2.226  -7.300  -0.101   0.252  N2   0BG  20  
0BG  N4   N4   N  0  1  N  N  N  23.228  8.191   4.261   1.005   0.060  -0.073  N4   0BG  21  
0BG  N5   N5   N  0  1  N  N  N  22.426  8.338   7.825   4.619  -0.660   0.133  N5   0BG  22  
0BG  N6   N6   N  0  1  Y  N  N  20.560  5.753  -0.540  -3.633   1.607  -0.030  N6   0BG  23  
0BG  O1   O1   O  0  1  N  N  N  21.555  7.294   5.475   2.238  -1.755   0.259  O1   0BG  24  
0BG  H1   H1   H  0  1  N  N  N  23.792  7.634   0.691  -1.957  -2.190  -1.158  H1   0BG  25  
0BG  H2   H2   H  0  1  N  N  N  23.448  6.044  -0.068  -3.730  -2.059  -1.077  H2   0BG  26  
0BG  H3   H3   H  0  1  N  N  N  22.706  7.537  -0.736  -2.803  -0.951  -2.118  H3   0BG  27  
0BG  H4   H4   H  0  1  N  N  N  21.490  7.541  10.188   5.280   1.867  -0.276  H4   0BG  28  
0BG  H5   H5   H  0  1  N  N  N  24.107  4.203  10.538   9.495   1.257  -0.063  H5   0BG  29  
0BG  H6   H6   H  0  1  N  N  N  24.367  6.738   7.113   6.849  -2.051   0.418  H6   0BG  30  
0BG  H7   H7   H  0  1  N  N  N  24.140  8.611   6.681   3.528   0.708  -1.023  H7   0BG  31  
0BG  H8   H8   H  0  1  N  N  N  22.860  9.852   6.468   3.486   1.001   0.732  H8   0BG  32  
0BG  H9   H9   H  0  1  N  N  N  22.307  5.599  11.465   7.571   2.761  -0.369  H9   0BG  33  
0BG  H10  H10  H  0  1  N  N  N  25.096  4.750   8.373   9.135  -1.145   0.334  H10  0BG  34  
0BG  H11  H11  H  0  1  N  N  N  22.139  8.767   1.914  -1.378   0.696  -1.138  H11  0BG  35  
0BG  H12  H12  H  0  1  N  N  N  21.026  7.681   2.812  -1.420   0.988   0.617  H12  0BG  36  
0BG  H13  H13  H  0  1  N  N  N  19.307  4.839  -1.894  -4.517   3.476  -0.000  H13  0BG  37  
0BG  H14  H14  H  0  1  N  N  N  17.751  5.659   4.334  -7.693  -2.243   0.315  H14  0BG  38  
0BG  H15  H15  H  0  1  N  N  N  20.133  6.604   3.794  -5.105  -2.516   0.141  H15  0BG  39  
0BG  H16  H16  H  0  1  N  N  N  22.924  6.263   3.490  -0.293  -1.186   1.006  H16  0BG  40  
0BG  H17  H17  H  0  1  N  N  N  24.051  7.299   2.549  -0.251  -1.478  -0.749  H17  0BG  41  
0BG  H18  H18  H  0  1  N  N  N  16.752  4.682   2.157  -8.200   0.256   0.308  H18  0BG  42  
0BG  H19  H19  H  0  1  N  N  N  23.853  8.968   4.190   0.970   1.016  -0.233  H19  0BG  43  
0BG  H20  H20  H  0  1  N  N  N  22.475  9.115   8.453   4.476  -1.607   0.288  H20  0BG  44  
#   #
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
0BG  C19  N6   DOUB  Y  N   1  
0BG  C19  N1   SING  Y  N   2  
0BG  N6   C5   SING  Y  N   3  
0BG  N1   C1   DOUB  Y  N   4  
0BG  C6   N3   SING  N  N   5  
0BG  C5   N3   SING  N  N   6  
0BG  C5   C4   DOUB  Y  N   7  
0BG  N3   C18  SING  N  N   8  
0BG  C1   C4   SING  Y  N   9  
0BG  C1   N2   SING  Y  N  10  
0BG  C4   C3   SING  Y  N  11  
0BG  N2   C2   SING  Y  N  12  
0BG  C18  C9   SING  N  N  13  
0BG  C3   C2   DOUB  Y  N  14  
0BG  C9   N4   SING  N  N  15  
0BG  N4   C10  SING  N  N  16  
0BG  C10  O1   DOUB  N  N  17  
0BG  C10  C11  SING  N  N  18  
0BG  C11  N5   SING  N  N  19  
0BG  N5   C12  SING  N  N  20  
0BG  C17  C12  DOUB  Y  N  21  
0BG  C17  C16  SING  Y  N  22  
0BG  C12  C13  SING  Y  N  23  
0BG  C16  C15  DOUB  Y  N  24  
0BG  C13  C14  DOUB  Y  N  25  
0BG  C15  C14  SING  Y  N  26  
0BG  C6   H1   SING  N  N  27  
0BG  C6   H2   SING  N  N  28  
0BG  C6   H3   SING  N  N  29  
0BG  C13  H4   SING  N  N  30  
0BG  C15  H5   SING  N  N  31  
0BG  C17  H6   SING  N  N  32  
0BG  C11  H7   SING  N  N  33  
0BG  C11  H8   SING  N  N  34  
0BG  C14  H9   SING  N  N  35  
0BG  C16  H10  SING  N  N  36  
0BG  C18  H11  SING  N  N  37  
0BG  C18  H12  SING  N  N  38  
0BG  C19  H13  SING  N  N  39  
0BG  C2   H14  SING  N  N  40  
0BG  C3   H15  SING  N  N  41  
0BG  C9   H16  SING  N  N  42  
0BG  C9   H17  SING  N  N  43  
0BG  N2   H18  SING  N  N  44  
0BG  N4   H19  SING  N  N  45  
0BG  N5   H20  SING  N  N  46  
#   #
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
0BG  SMILES            ACDLabs               12.01  "O=C(CNc1ccccc1)NCCN(C)c1ncnc2[NH]ccc21"  
0BG  InChI             InChI                 1.03   "InChI=1S/C17H20N6O/c1-23(17-14-7-8-19-16(14)21-12-22-17)10-9-18-15(24)11-20-13-5-3-2-4-6-13/h2-8,12,20H,9-11H2,1H3,(H,18,24)(H,19,21,22)"  
0BG  InChIKey          InChI                 1.03   IALQDQHYKWZILI-UHFFFAOYSA-N  
0BG  SMILES_CANONICAL  CACTVS                3.385  "CN(CCNC(=O)CNc1ccccc1)c2ncnc3[nH]ccc23"  
0BG  SMILES            CACTVS                3.385  "CN(CCNC(=O)CNc1ccccc1)c2ncnc3[nH]ccc23"  
0BG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN(CCNC(=O)CNc1ccccc1)c2c3cc[nH]c3ncn2"  
0BG  SMILES            "OpenEye OEToolkits"  2.0.7  "CN(CCNC(=O)CNc1ccccc1)c2c3cc[nH]c3ncn2"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
0BG  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide"  
0BG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[2-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylazanyl-ethanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
0BG  "Create component"  2021-06-07  RCSB  
0BG  "Initial release"   2022-05-18  RCSB  
##
