data_SU5
#

_chem_comp.id                                   SU5
_chem_comp.name                                 "1~{H}-indol-2-yl(pyridin-3-yl)methanone"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H10 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-12-01
_chem_comp.pdbx_modified_date                   2021-02-26
_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                       222.242
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SU5
_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       7B3M
_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
SU5  C1   C1   C  0  1  Y  N  N  -30.894  12.775  -17.751   4.761   0.175   0.018  C1   SU5   1  
SU5  C2   C2   C  0  1  Y  N  N  -29.922  13.734  -17.951   4.273   1.459  -0.183  C2   SU5   2  
SU5  C3   C3   C  0  1  Y  N  N  -25.265  13.846  -10.851  -3.152   1.838   0.473  C3   SU5   3  
SU5  C7   C4   C  0  1  Y  N  N  -29.977  12.027  -14.212   1.404  -1.531   0.171  C7   SU5   4  
SU5  C8   C5   C  0  1  Y  N  N  -25.577  15.188  -10.920  -4.364   1.368  -0.002  C8   SU5   5  
SU5  C9   C6   C  0  1  Y  N  N  -27.591  14.820  -11.875  -3.485  -0.722  -0.416  C9   SU5   6  
SU5  C10  C7   C  0  1  Y  N  N  -30.159  12.475  -15.542   2.523  -0.670   0.081  C10  SU5   7  
SU5  C11  C8   C  0  1  Y  N  N  -27.374  13.457  -11.846  -2.228  -0.323   0.042  C11  SU5   8  
SU5  C12  C9   C  0  1  Y  N  N  -29.186  13.441  -15.770   2.025   0.632  -0.128  C12  SU5   9  
SU5  C13  C10  C  0  1  Y  N  N  -28.919  12.702  -13.649   0.284  -0.772   0.022  C13  SU5  10  
SU5  C14  C11  C  0  1  N  N  N  -28.380  12.513  -12.344  -1.096  -1.273   0.052  C14  SU5  11  
SU5  O17  O1   O  0  1  N  N  N  -28.660  11.540  -11.652  -1.307  -2.471   0.084  O17  SU5  12  
SU5  C4   C12  C  0  1  Y  N  N  -31.046  12.117  -16.547   3.907  -0.882   0.147  C4   SU5  13  
SU5  C5   C13  C  0  1  Y  N  N  -26.195  12.953  -11.332  -2.060   0.990   0.498  C5   SU5  14  
SU5  C6   C14  C  0  1  Y  N  N  -29.027  14.108  -16.967   2.917   1.692  -0.256  C6   SU5  15  
SU5  N15  N1   N  0  1  Y  N  N  -26.703  15.715  -11.424  -4.494   0.125  -0.425  N15  SU5  16  
SU5  N16  N2   N  0  1  Y  N  N  -28.458  13.552  -14.615   0.653   0.547  -0.160  N16  SU5  17  
SU5  H1   H1   H  0  1  N  N  N  -31.560  12.531  -18.566   5.827   0.009   0.069  H1   SU5  18  
SU5  H2   H2   H  0  1  N  N  N  -29.858  14.212  -18.917   4.963   2.284  -0.282  H2   SU5  19  
SU5  H3   H3   H  0  1  N  N  N  -24.327  13.509  -10.435  -3.060   2.858   0.816  H3   SU5  20  
SU5  H4   H4   H  0  1  N  N  N  -30.574  11.275  -13.718   1.433  -2.599   0.330  H4   SU5  21  
SU5  H5   H5   H  0  1  N  N  N  -24.845  15.880  -10.531  -5.218   2.029  -0.027  H5   SU5  22  
SU5  H6   H6   H  0  1  N  N  N  -28.523  15.183  -12.282  -3.631  -1.732  -0.771  H6   SU5  23  
SU5  H7   H7   H  0  1  N  N  N  -31.810  11.368  -16.396   4.296  -1.878   0.298  H7   SU5  24  
SU5  H8   H8   H  0  1  N  N  N  -26.009  11.889  -11.308  -1.101   1.333   0.859  H8   SU5  25  
SU5  H9   H9   H  0  1  N  N  N  -28.267  14.859  -17.122   2.547   2.695  -0.412  H9   SU5  26  
SU5  H10  H10  H  0  1  N  N  N  -27.686  14.176  -14.494   0.045   1.291  -0.290  H10  SU5  27  
#   #
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
SU5  C2   C1   DOUB  Y  N   1  
SU5  C2   C6   SING  Y  N   2  
SU5  C1   C4   SING  Y  N   3  
SU5  C6   C12  DOUB  Y  N   4  
SU5  C4   C10  DOUB  Y  N   5  
SU5  C12  C10  SING  Y  N   6  
SU5  C12  N16  SING  Y  N   7  
SU5  C10  C7   SING  Y  N   8  
SU5  N16  C13  SING  Y  N   9  
SU5  C7   C13  DOUB  Y  N  10  
SU5  C13  C14  SING  N  N  11  
SU5  C14  C11  SING  N  N  12  
SU5  C14  O17  DOUB  N  N  13  
SU5  C9   C11  DOUB  Y  N  14  
SU5  C9   N15  SING  Y  N  15  
SU5  C11  C5   SING  Y  N  16  
SU5  N15  C8   DOUB  Y  N  17  
SU5  C5   C3   DOUB  Y  N  18  
SU5  C8   C3   SING  Y  N  19  
SU5  C1   H1   SING  N  N  20  
SU5  C2   H2   SING  N  N  21  
SU5  C3   H3   SING  N  N  22  
SU5  C7   H4   SING  N  N  23  
SU5  C8   H5   SING  N  N  24  
SU5  C9   H6   SING  N  N  25  
SU5  C4   H7   SING  N  N  26  
SU5  C5   H8   SING  N  N  27  
SU5  C6   H9   SING  N  N  28  
SU5  N16  H10  SING  N  N  29  
#   #
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
SU5  InChI             InChI                 1.03   "InChI=1S/C14H10N2O/c17-14(11-5-3-7-15-9-11)13-8-10-4-1-2-6-12(10)16-13/h1-9,16H"  
SU5  InChIKey          InChI                 1.03   ZCHZHQMOGWAOGA-UHFFFAOYSA-N  
SU5  SMILES_CANONICAL  CACTVS                3.385  "O=C(c1[nH]c2ccccc2c1)c3cccnc3"  
SU5  SMILES            CACTVS                3.385  "O=C(c1[nH]c2ccccc2c1)c3cccnc3"  
SU5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)cc([nH]2)C(=O)c3cccnc3"  
SU5  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)cc([nH]2)C(=O)c3cccnc3"  
#
_pdbx_chem_comp_identifier.comp_id          SU5
_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       "1~{H}-indol-2-yl(pyridin-3-yl)methanone"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SU5  "Create component"  2020-12-01  PDBE  
SU5  "Initial release"   2021-03-03  RCSB  
##
