data_P57
#

_chem_comp.id                                   P57
_chem_comp.name                                 "3-[(1H-imidazol-1-yl)methyl]-2-phenyl-1H-indole"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H15 N3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-07-31
_chem_comp.pdbx_modified_date                   2019-12-20
_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                       273.332
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    P57
_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       6PYA
_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
P57  CAA  C1   C  0  1  Y  N  N  -15.110  -31.600   -2.320  -3.167   0.319   0.715  CAA  P57   1  
P57  CAB  C2   C  0  1  Y  N  N  -14.486  -32.594   -1.576  -4.375  -0.192   0.333  CAB  P57   2  
P57  CAC  C3   C  0  1  Y  N  N  -13.578  -33.441   -2.212  -4.442  -1.376  -0.389  CAC  P57   3  
P57  CAD  C4   C  0  1  Y  N  N  -13.286  -33.300   -3.565  -3.295  -2.056  -0.733  CAD  P57   4  
P57  CAE  C5   C  0  1  Y  N  N  -13.918  -32.280   -4.319  -2.053  -1.555  -0.355  CAE  P57   5  
P57  CAF  C6   C  0  1  Y  N  N  -14.822  -31.460   -3.703  -1.989  -0.351   0.372  CAF  P57   6  
P57  CAG  C7   C  0  1  Y  N  N  -15.287  -30.559   -4.703  -0.571  -0.094   0.615  CAG  P57   7  
P57  CAI  C8   C  0  1  Y  N  N  -14.635  -30.919   -5.881   0.119  -1.113   0.045  CAI  P57   8  
P57  CAJ  C9   C  0  1  Y  N  N  -14.752  -30.252   -7.230   1.591  -1.251   0.045  CAJ  P57   9  
P57  CAK  C10  C  0  1  Y  N  N  -14.455  -30.966   -8.381   2.269  -1.526  -1.144  CAK  P57  10  
P57  CAL  C11  C  0  1  Y  N  N  -14.545  -30.310   -9.589   3.642  -1.653  -1.138  CAL  P57  11  
P57  CAM  C12  C  0  1  Y  N  N  -14.886  -28.970   -9.641   4.348  -1.509   0.043  CAM  P57  12  
P57  CAN  C13  C  0  1  Y  N  N  -15.150  -28.254   -8.493   3.683  -1.237   1.225  CAN  P57  13  
P57  CAO  C14  C  0  1  Y  N  N  -15.065  -28.908   -7.278   2.310  -1.102   1.232  CAO  P57  14  
P57  CAP  C15  C  0  1  N  N  N  -16.325  -29.451   -4.479   0.014   1.081   1.356  CAP  P57  15  
P57  CAR  C16  C  0  1  Y  N  N  -16.413  -27.222   -3.438   1.464   2.425  -0.196  CAR  P57  16  
P57  CAT  C17  C  0  1  Y  N  N  -14.328  -26.723   -3.255   0.054   3.910  -0.878  CAT  P57  17  
P57  CAU  C18  C  0  1  Y  N  N  -14.436  -27.975   -3.831  -0.607   3.112  -0.018  CAU  P57  18  
P57  NAH  N1   N  0  1  Y  N  N  -13.833  -31.932   -5.636  -0.761  -1.988  -0.550  NAH  P57  19  
P57  NAQ  N2   N  0  1  Y  N  N  -15.732  -28.237   -3.937   0.285   2.168   0.412  NAQ  P57  20  
P57  NAS  N3   N  0  1  Y  N  N  -15.565  -26.293   -3.046   1.318   3.471  -0.963  NAS  P57  21  
P57  H1   H1   H  0  1  N  N  N  -15.815  -30.933   -1.846  -3.122   1.241   1.277  H1   P57  22  
P57  H2   H2   H  0  1  N  N  N  -14.700  -32.709   -0.524  -5.284   0.328   0.595  H2   P57  23  
P57  H3   H3   H  0  1  N  N  N  -13.093  -34.221   -1.644  -5.405  -1.768  -0.684  H3   P57  24  
P57  H4   H4   H  0  1  N  N  N  -12.580  -33.966   -4.039  -3.359  -2.977  -1.295  H4   P57  25  
P57  H5   H5   H  0  1  N  N  N  -14.162  -32.004   -8.332   1.719  -1.639  -2.067  H5   P57  26  
P57  H6   H6   H  0  1  N  N  N  -14.347  -30.847  -10.505   4.168  -1.865  -2.058  H6   P57  27  
P57  H7   H7   H  0  1  N  N  N  -14.946  -28.476  -10.599   5.424  -1.609   0.042  H7   P57  28  
P57  H8   H8   H  0  1  N  N  N  -15.417  -27.209   -8.542   4.239  -1.127   2.144  H8   P57  29  
P57  H9   H9   H  0  1  N  N  N  -15.244  -28.365   -6.362   1.791  -0.890   2.155  H9   P57  30  
P57  H10  H10  H  0  1  N  N  N  -16.801  -29.213   -5.442  -0.694   1.423   2.111  H10  P57  31  
P57  H11  H11  H  0  1  N  N  N  -17.086  -29.817   -3.775   0.943   0.779   1.840  H11  P57  32  
P57  H12  H12  H  0  1  N  N  N  -17.489  -27.163   -3.363   2.376   1.863  -0.065  H12  P57  33  
P57  H13  H13  H  0  1  N  N  N  -13.414  -26.197   -3.021  -0.360   4.759  -1.402  H13  P57  34  
P57  H14  H14  H  0  1  N  N  N  -13.622  -28.616   -4.136  -1.645   3.196   0.271  H14  P57  35  
P57  H15  H15  H  0  1  N  N  N  -13.249  -32.380   -6.313  -0.509  -2.797  -1.023  H15  P57  36  
#   #
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
P57  CAM  CAL  DOUB  Y  N   1  
P57  CAM  CAN  SING  Y  N   2  
P57  CAL  CAK  SING  Y  N   3  
P57  CAN  CAO  DOUB  Y  N   4  
P57  CAK  CAJ  DOUB  Y  N   5  
P57  CAO  CAJ  SING  Y  N   6  
P57  CAJ  CAI  SING  N  N   7  
P57  CAI  NAH  SING  Y  N   8  
P57  CAI  CAG  DOUB  Y  N   9  
P57  NAH  CAE  SING  Y  N  10  
P57  CAG  CAP  SING  N  N  11  
P57  CAG  CAF  SING  Y  N  12  
P57  CAP  NAQ  SING  N  N  13  
P57  CAE  CAF  DOUB  Y  N  14  
P57  CAE  CAD  SING  Y  N  15  
P57  NAQ  CAU  SING  Y  N  16  
P57  NAQ  CAR  SING  Y  N  17  
P57  CAU  CAT  DOUB  Y  N  18  
P57  CAF  CAA  SING  Y  N  19  
P57  CAD  CAC  DOUB  Y  N  20  
P57  CAR  NAS  DOUB  Y  N  21  
P57  CAT  NAS  SING  Y  N  22  
P57  CAA  CAB  DOUB  Y  N  23  
P57  CAC  CAB  SING  Y  N  24  
P57  CAA  H1   SING  N  N  25  
P57  CAB  H2   SING  N  N  26  
P57  CAC  H3   SING  N  N  27  
P57  CAD  H4   SING  N  N  28  
P57  CAK  H5   SING  N  N  29  
P57  CAL  H6   SING  N  N  30  
P57  CAM  H7   SING  N  N  31  
P57  CAN  H8   SING  N  N  32  
P57  CAO  H9   SING  N  N  33  
P57  CAP  H10  SING  N  N  34  
P57  CAP  H11  SING  N  N  35  
P57  CAR  H12  SING  N  N  36  
P57  CAT  H13  SING  N  N  37  
P57  CAU  H14  SING  N  N  38  
P57  NAH  H15  SING  N  N  39  
#   #
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
P57  SMILES            ACDLabs               12.01  "c1cccc3c1c(Cn2cncc2)c(n3)c4ccccc4"  
P57  InChI             InChI                 1.03   "InChI=1S/C18H15N3/c1-2-6-14(7-3-1)18-16(12-21-11-10-19-13-21)15-8-4-5-9-17(15)20-18/h1-11,13,20H,12H2"  
P57  InChIKey          InChI                 1.03   RFRCCSUYEPHDFA-UHFFFAOYSA-N  
P57  SMILES_CANONICAL  CACTVS                3.385  "C(n1ccnc1)c2c([nH]c3ccccc23)c4ccccc4"  
P57  SMILES            CACTVS                3.385  "C(n1ccnc1)c2c([nH]c3ccccc23)c4ccccc4"  
P57  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)c2c(c3ccccc3[nH]2)Cn4ccnc4"  
P57  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)c2c(c3ccccc3[nH]2)Cn4ccnc4"  
#   #
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
P57  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-[(1H-imidazol-1-yl)methyl]-2-phenyl-1H-indole"  
P57  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-(imidazol-1-ylmethyl)-2-phenyl-1~{H}-indole"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
P57  "Create component"  2019-07-31  RCSB  
P57  "Initial release"   2019-12-25  RCSB  
##
