data_SVK
#

_chem_comp.id                                   SVK
_chem_comp.name                                 "3-(phenylmethyl)-1~{H}-pyrrolo[2,3-b]pyridine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H12 N2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-12-02
_chem_comp.pdbx_modified_date                   2020-12-04
_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                       208.258
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SVK
_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       7B3T
_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
SVK  C1   C1   C  0  1  Y  N  N  193.324  -31.830  78.029   3.812   0.517  -0.844  C1   SVK   1  
SVK  C2   C2   C  0  1  Y  N  N  194.071  -31.721  79.194   2.816   1.041  -0.041  C2   SVK   2  
SVK  C3   C3   C  0  1  Y  N  N  193.567  -31.042  80.297   1.949   0.195   0.624  C3   SVK   3  
SVK  C7   C4   C  0  1  Y  N  N  195.213  -29.702  81.814  -0.382   0.983   0.677  C7   SVK   4  
SVK  C8   C5   C  0  1  Y  N  N  194.815  -28.397  81.786  -0.753   2.124   0.075  C8   SVK   5  
SVK  C9   C6   C  0  1  Y  N  N  196.973  -28.346  82.309  -2.371   0.646  -0.421  C9   SVK   6  
SVK  C10  C7   C  0  1  Y  N  N  196.604  -29.687  82.154  -1.414  -0.010   0.378  C10  SVK   7  
SVK  C11  C8   C  0  1  Y  N  N  197.598  -30.645  82.346  -1.600  -1.354   0.708  C11  SVK   8  
SVK  C12  C9   C  0  1  Y  N  N  198.878  -30.214  82.678  -2.731  -1.990   0.231  C12  SVK   9  
SVK  C13  C10  C  0  1  Y  N  N  199.128  -28.850  82.804  -3.632  -1.283  -0.550  C13  SVK  10  
SVK  N1   N1   N  0  1  Y  N  N  198.198  -27.895  82.625  -3.437  -0.016  -0.850  N1   SVK  11  
SVK  N    N2   N  0  1  Y  N  N  195.871  -27.572  82.082  -1.938   1.939  -0.585  N    SVK  12  
SVK  C6   C11  C  0  1  N  N  N  194.376  -30.930  81.567   0.862   0.765   1.499  C6   SVK  13  
SVK  C4   C12  C  0  1  Y  N  N  192.298  -30.483  80.212   2.078  -1.175   0.487  C4   SVK  14  
SVK  C5   C13  C  0  1  Y  N  N  191.552  -30.593  79.046   3.074  -1.698  -0.315  C5   SVK  15  
SVK  C    C14  C  0  1  Y  N  N  192.064  -31.265  77.954   3.938  -0.852  -0.984  C    SVK  16  
SVK  H1   H1   H  0  1  N  N  N  193.728  -32.358  77.178   4.490   1.178  -1.363  H1   SVK  17  
SVK  H2   H2   H  0  1  N  N  N  195.053  -32.168  79.244   2.715   2.111   0.066  H2   SVK  18  
SVK  H3   H3   H  0  1  N  N  N  193.813  -28.062  81.563  -0.198   3.051   0.107  H3   SVK  19  
SVK  H4   H4   H  0  1  N  N  N  197.379  -31.697  82.239  -0.882  -1.881   1.319  H4   SVK  20  
SVK  H5   H5   H  0  1  N  N  N  199.670  -30.930  82.837  -2.911  -3.030   0.464  H5   SVK  21  
SVK  H6   H6   H  0  1  N  N  N  200.130  -28.540  83.061  -4.514  -1.783  -0.922  H6   SVK  22  
SVK  H7   H7   H  0  1  N  N  N  195.839  -26.573  82.124  -2.404   2.622  -1.093  H7   SVK  23  
SVK  H8   H8   H  0  1  N  N  N  193.667  -31.006  82.404   0.645   0.069   2.309  H8   SVK  24  
SVK  H9   H9   H  0  1  N  N  N  195.060  -31.791  81.586   1.194   1.716   1.916  H9   SVK  25  
SVK  H10  H10  H  0  1  N  N  N  191.887  -29.957  81.062   1.400  -1.836   1.007  H10  SVK  26  
SVK  H11  H11  H  0  1  N  N  N  190.568  -30.151  78.993   3.175  -2.768  -0.422  H11  SVK  27  
SVK  H12  H12  H  0  1  N  N  N  191.484  -31.349  77.047   4.717  -1.261  -1.611  H12  SVK  28  
#   #
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
SVK  C    C1   DOUB  Y  N   1  
SVK  C    C5   SING  Y  N   2  
SVK  C1   C2   SING  Y  N   3  
SVK  C5   C4   DOUB  Y  N   4  
SVK  C2   C3   DOUB  Y  N   5  
SVK  C4   C3   SING  Y  N   6  
SVK  C3   C6   SING  N  N   7  
SVK  C6   C7   SING  N  N   8  
SVK  C8   C7   DOUB  Y  N   9  
SVK  C8   N    SING  Y  N  10  
SVK  C7   C10  SING  Y  N  11  
SVK  N    C9   SING  Y  N  12  
SVK  C10  C9   DOUB  Y  N  13  
SVK  C10  C11  SING  Y  N  14  
SVK  C9   N1   SING  Y  N  15  
SVK  C11  C12  DOUB  Y  N  16  
SVK  N1   C13  DOUB  Y  N  17  
SVK  C12  C13  SING  Y  N  18  
SVK  C1   H1   SING  N  N  19  
SVK  C2   H2   SING  N  N  20  
SVK  C8   H3   SING  N  N  21  
SVK  C11  H4   SING  N  N  22  
SVK  C12  H5   SING  N  N  23  
SVK  C13  H6   SING  N  N  24  
SVK  N    H7   SING  N  N  25  
SVK  C6   H8   SING  N  N  26  
SVK  C6   H9   SING  N  N  27  
SVK  C4   H10  SING  N  N  28  
SVK  C5   H11  SING  N  N  29  
SVK  C    H12  SING  N  N  30  
#   #
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
SVK  InChI             InChI                 1.03   "InChI=1S/C14H12N2/c1-2-5-11(6-3-1)9-12-10-16-14-13(12)7-4-8-15-14/h1-8,10H,9H2,(H,15,16)"  
SVK  InChIKey          InChI                 1.03   GZMFYYLEABBTHR-UHFFFAOYSA-N  
SVK  SMILES_CANONICAL  CACTVS                3.385  "C(c1ccccc1)c2c[nH]c3ncccc23"  
SVK  SMILES            CACTVS                3.385  "C(c1ccccc1)c2c[nH]c3ncccc23"  
SVK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)Cc2c[nH]c3c2cccn3"  
SVK  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)Cc2c[nH]c3c2cccn3"  
#
_pdbx_chem_comp_identifier.comp_id          SVK
_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       "3-(phenylmethyl)-1~{H}-pyrrolo[2,3-b]pyridine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SVK  "Create component"  2020-12-02  PDBE  
SVK  "Initial release"   2020-12-09  RCSB  
##
