data_QVK
#

_chem_comp.id                                   QVK
_chem_comp.name                                 "5-chloranyl-3-phenyl-1~{H}-indole-2-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H11 Cl N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-08-14
_chem_comp.pdbx_modified_date                   2020-09-18
_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                       270.714
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QVK
_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       7A12
_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
QVK  C13  C1   C   0  1  Y  N  N  17.230  31.078  15.305   0.621   0.290  -0.015  C13  QVK   1  
QVK  C15  C2   C   0  1  Y  N  N  15.016  32.232  14.904   2.289  -1.198   1.086  C15  QVK   2  
QVK  C17  C3   C   0  1  Y  N  N  13.329  32.347  16.649   3.022  -3.215   0.023  C17  QVK   3  
QVK  N01  N1   N   0  1  N  N  N  15.662  28.571  15.190   2.783   3.330  -0.110  N01  QVK   4  
QVK  C02  C4   C   0  1  N  N  N  16.988  28.532  15.278   2.472   2.019  -0.078  C02  QVK   5  
QVK  O03  O1   O   0  1  N  N  N  17.606  27.479  15.497   3.357   1.184  -0.075  O03  QVK   6  
QVK  C04  C5   C   0  1  Y  N  N  17.679  29.775  15.084   1.067   1.599  -0.049  C04  QVK   7  
QVK  N05  N2   N   0  1  Y  N  N  18.967  29.833  14.640  -0.023   2.444  -0.050  N05  QVK   8  
QVK  C06  C6   C   0  1  Y  N  N  19.368  31.130  14.543  -1.188   1.715  -0.018  C06  QVK   9  
QVK  C07  C7   C   0  1  Y  N  N  20.607  31.688  14.120  -2.533   2.079  -0.005  C07  QVK  10  
QVK  C08  C8   C   0  1  Y  N  N  20.779  33.048  14.189  -3.506   1.106   0.029  C08  QVK  11  
QVK  C09  C9   C   0  1  Y  N  N  19.726  33.877  14.583  -3.162  -0.241   0.052  C09  QVK  12  
QVK  CL1  CL1  CL  0  0  N  N  N  19.957  35.602  14.522  -4.409  -1.448   0.095  CL1  QVK  13  
QVK  C11  C10  C   0  1  Y  N  N  18.495  33.368  14.964  -1.849  -0.621   0.040  C11  QVK  14  
QVK  C12  C11  C   0  1  Y  N  N  18.296  31.955  14.958  -0.846   0.351  -0.001  C12  QVK  15  
QVK  C14  C12  C   0  1  Y  N  N  15.875  31.522  15.773   1.457  -0.931  -0.002  C14  QVK  16  
QVK  C16  C13  C   0  1  Y  N  N  13.752  32.659  15.356   3.066  -2.338   1.092  C16  QVK  17  
QVK  C18  C14  C   0  1  Y  N  N  14.167  31.637  17.517   2.198  -2.956  -1.058  C18  QVK  18  
QVK  C19  C15  C   0  1  Y  N  N  15.441  31.222  17.091   1.416  -1.819  -1.077  C19  QVK  19  
QVK  H1   H1   H   0  1  N  N  N  15.329  32.447  13.893   2.329  -0.512   1.919  H1   QVK  20  
QVK  H2   H2   H   0  1  N  N  N  12.349  32.655  16.982   3.632  -4.106   0.032  H2   QVK  21  
QVK  H3   H3   H   0  1  N  N  N  15.129  27.733  15.302   3.711   3.608  -0.130  H3   QVK  22  
QVK  H4   H4   H   0  1  N  N  N  15.198  29.439  15.012   2.077   3.996  -0.113  H4   QVK  23  
QVK  H5   H5   H   0  1  N  N  N  19.534  29.039  14.418   0.026   3.413  -0.071  H5   QVK  24  
QVK  H6   H6   H   0  1  N  N  N  21.398  31.052  13.751  -2.812   3.122  -0.023  H6   QVK  25  
QVK  H7   H7   H   0  1  N  N  N  21.736  33.481  13.937  -4.548   1.392   0.039  H7   QVK  26  
QVK  H8   H8   H   0  1  N  N  N  17.697  34.032  15.262  -1.589  -1.668   0.058  H8   QVK  27  
QVK  H9   H9   H   0  1  N  N  N  13.109  33.229  14.701   3.711  -2.546   1.933  H9   QVK  28  
QVK  H10  H10  H   0  1  N  N  N  13.833  31.407  18.518   2.168  -3.645  -1.890  H10  QVK  29  
QVK  H11  H11  H   0  1  N  N  N  16.087  30.677  17.764   0.774  -1.618  -1.921  H11  QVK  30  
#   #
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
QVK  C07  C08  DOUB  Y  N   1  
QVK  C07  C06  SING  Y  N   2  
QVK  C08  C09  SING  Y  N   3  
QVK  CL1  C09  SING  N  N   4  
QVK  C06  N05  SING  Y  N   5  
QVK  C06  C12  DOUB  Y  N   6  
QVK  C09  C11  DOUB  Y  N   7  
QVK  N05  C04  SING  Y  N   8  
QVK  C15  C16  DOUB  Y  N   9  
QVK  C15  C14  SING  Y  N  10  
QVK  C12  C11  SING  Y  N  11  
QVK  C12  C13  SING  Y  N  12  
QVK  C04  C02  SING  N  N  13  
QVK  C04  C13  DOUB  Y  N  14  
QVK  N01  C02  SING  N  N  15  
QVK  C02  O03  DOUB  N  N  16  
QVK  C13  C14  SING  N  N  17  
QVK  C16  C17  SING  Y  N  18  
QVK  C14  C19  DOUB  Y  N  19  
QVK  C17  C18  DOUB  Y  N  20  
QVK  C19  C18  SING  Y  N  21  
QVK  C15  H1   SING  N  N  22  
QVK  C17  H2   SING  N  N  23  
QVK  N01  H3   SING  N  N  24  
QVK  N01  H4   SING  N  N  25  
QVK  N05  H5   SING  N  N  26  
QVK  C07  H6   SING  N  N  27  
QVK  C08  H7   SING  N  N  28  
QVK  C11  H8   SING  N  N  29  
QVK  C16  H9   SING  N  N  30  
QVK  C18  H10  SING  N  N  31  
QVK  C19  H11  SING  N  N  32  
#   #
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
QVK  InChI             InChI                 1.03   "InChI=1S/C15H11ClN2O/c16-10-6-7-12-11(8-10)13(14(18-12)15(17)19)9-4-2-1-3-5-9/h1-8,18H,(H2,17,19)"  
QVK  InChIKey          InChI                 1.03   ASGAHGHLFFGPBN-UHFFFAOYSA-N  
QVK  SMILES_CANONICAL  CACTVS                3.385  "NC(=O)c1[nH]c2ccc(Cl)cc2c1c3ccccc3"  
QVK  SMILES            CACTVS                3.385  "NC(=O)c1[nH]c2ccc(Cl)cc2c1c3ccccc3"  
QVK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)c2c3cc(ccc3[nH]c2C(=O)N)Cl"  
QVK  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)c2c3cc(ccc3[nH]c2C(=O)N)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          QVK
_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-chloranyl-3-phenyl-1~{H}-indole-2-carboxamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QVK  "Create component"  2020-08-14  PDBE  
QVK  "Initial release"   2020-09-23  RCSB  
##
