data_DKR
#

_chem_comp.id                                   DKR
_chem_comp.name                                 "N-[(4-methylphenyl)methyl]-1H-pyrrole-2-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H14 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-08-08
_chem_comp.pdbx_modified_date                   2020-07-24
_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                       214.263
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    DKR
_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       6KKV
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
DKR  C10   C1   C  0  1  Y  N  N  19.161  25.241  83.399   1.807  -0.737  -0.001  C10   DKR   1  
DKR  C13   C2   C  0  1  Y  N  N  20.266  25.405  80.924   4.224   0.605   0.001  C13   DKR   2  
DKR  C15   C3   C  0  1  Y  N  N  18.992  26.317  82.636   2.411  -0.403   1.196  C15   DKR   3  
DKR  C02   C4   C  0  1  Y  N  N  20.311  19.741  86.992  -4.098   1.967   0.004  C02   DKR   4  
DKR  C03   C5   C  0  1  Y  N  N  19.256  19.947  87.840  -5.017   0.973   0.003  C03   DKR   5  
DKR  C04   C6   C  0  1  Y  N  N  18.618  21.053  87.384  -4.332  -0.246   0.001  C04   DKR   6  
DKR  C05   C7   C  0  1  Y  N  N  19.299  21.444  86.283  -2.985   0.047   0.001  C05   DKR   7  
DKR  C06   C8   C  0  1  N  N  N  19.023  22.641  85.411  -1.886  -0.925  -0.001  C06   DKR   8  
DKR  C09   C9   C  0  1  N  N  N  18.531  25.125  84.770   0.489  -1.468  -0.002  C09   DKR   9  
DKR  C11   C10  C  0  1  Y  N  N  19.894  24.264  82.892   2.408  -0.394  -1.198  C11   DKR  10  
DKR  C12   C11  C  0  1  Y  N  N  20.441  24.331  81.679   3.617   0.276  -1.197  C12   DKR  11  
DKR  C14   C12  C  0  1  Y  N  N  19.515  26.404  81.409   3.620   0.268   1.197  C14   DKR  12  
DKR  C16   C13  C  0  1  N  N  N  20.917  25.439  79.552   5.542   1.337   0.002  C16   DKR  13  
DKR  N01   N1   N  0  1  Y  N  N  20.308  20.643  86.094  -2.859   1.418  -0.002  N01   DKR  14  
DKR  N07   N2   N  0  1  N  N  N  18.693  24.009  85.662  -0.608  -0.497  -0.000  N07   DKR  15  
DKR  O08   O1   O  0  1  N  N  N  19.072  22.259  84.400  -2.129  -2.118  -0.003  O08   DKR  16  
DKR  H151  H1   H  0  0  N  N  N  18.415  27.145  83.019   1.939  -0.667   2.131  H151  DKR  17  
DKR  H021  H2   H  0  0  N  N  N  21.031  18.940  87.072  -4.316   3.024   0.005  H021  DKR  18  
DKR  H031  H3   H  0  0  N  N  N  18.987  19.349  88.698  -6.090   1.099   0.003  H031  DKR  19  
DKR  H041  H4   H  0  0  N  N  N  17.746  21.525  87.812  -4.774  -1.231   0.000  H041  DKR  20  
DKR  H091  H5   H  0  0  N  N  N  18.886  26.002  85.331   0.421  -2.092  -0.893  H091  DKR  21  
DKR  H092  H6   H  0  0  N  N  N  17.447  25.211  84.603   0.421  -2.095   0.887  H092  DKR  22  
DKR  H111  H7   H  0  0  N  N  N  20.056  23.376  83.485   1.934  -0.650  -2.134  H111  DKR  23  
DKR  H121  H8   H  0  0  N  N  N  21.030  23.505  81.309   4.089   0.539  -2.132  H121  DKR  24  
DKR  H141  H9   H  0  0  N  N  N  19.332  27.282  80.807   4.094   0.524   2.133  H141  DKR  25  
DKR  H161  H10  H  0  0  N  N  N  21.922  25.879  79.633   6.358   0.614   0.001  H161  DKR  26  
DKR  H163  H11  H  0  0  N  N  N  20.996  24.415  79.158   5.610   1.963  -0.888  H163  DKR  27  
DKR  H162  H12  H  0  0  N  N  N  20.304  26.047  78.871   5.610   1.961   0.892  H162  DKR  28  
DKR  H1    H13  H  0  1  N  N  N  20.978  20.724  85.356  -2.022   1.909  -0.003  H1    DKR  29  
DKR  H071  H14  H  0  0  N  N  N  18.550  24.228  86.627  -0.415   0.453   0.002  H071  DKR  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
DKR  C16  C13   SING  N  N   1  
DKR  C13  C14   DOUB  Y  N   2  
DKR  C13  C12   SING  Y  N   3  
DKR  C14  C15   SING  Y  N   4  
DKR  C12  C11   DOUB  Y  N   5  
DKR  C15  C10   DOUB  Y  N   6  
DKR  C11  C10   SING  Y  N   7  
DKR  C10  C09   SING  N  N   8  
DKR  O08  C06   DOUB  N  N   9  
DKR  C09  N07   SING  N  N  10  
DKR  C06  N07   SING  N  N  11  
DKR  C06  C05   SING  N  N  12  
DKR  N01  C05   SING  Y  N  13  
DKR  N01  C02   SING  Y  N  14  
DKR  C05  C04   DOUB  Y  N  15  
DKR  C02  C03   DOUB  Y  N  16  
DKR  C04  C03   SING  Y  N  17  
DKR  C15  H151  SING  N  N  18  
DKR  C02  H021  SING  N  N  19  
DKR  C03  H031  SING  N  N  20  
DKR  C04  H041  SING  N  N  21  
DKR  C09  H091  SING  N  N  22  
DKR  C09  H092  SING  N  N  23  
DKR  C11  H111  SING  N  N  24  
DKR  C12  H121  SING  N  N  25  
DKR  C14  H141  SING  N  N  26  
DKR  C16  H161  SING  N  N  27  
DKR  C16  H163  SING  N  N  28  
DKR  C16  H162  SING  N  N  29  
DKR  N01  H1    SING  N  N  30  
DKR  N07  H071  SING  N  N  31  
#   #
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
DKR  InChI             InChI                 1.03   "InChI=1S/C13H14N2O/c1-10-4-6-11(7-5-10)9-15-13(16)12-3-2-8-14-12/h2-8,14H,9H2,1H3,(H,15,16)"  
DKR  InChIKey          InChI                 1.03   QNGNTDZXTCCSEP-UHFFFAOYSA-N  
DKR  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc(CNC(=O)c2[nH]ccc2)cc1"  
DKR  SMILES            CACTVS                3.385  "Cc1ccc(CNC(=O)c2[nH]ccc2)cc1"  
DKR  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)CNC(=O)c2ccc[nH]2"  
DKR  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)CNC(=O)c2ccc[nH]2"  
#
_pdbx_chem_comp_identifier.comp_id          DKR
_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       "~{N}-[(4-methylphenyl)methyl]-1~{H}-pyrrole-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
DKR  "Create component"  2019-08-08  PDBJ  
DKR  "Initial release"   2020-07-29  RCSB  
##
