data_XRP
#

_chem_comp.id                                   XRP
_chem_comp.name                                 "3-{[(4-methylphenyl)methyl]sulfanyl}-1-phenyl-1H-1,2,4-triazole"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H15 N3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-01-07
_chem_comp.pdbx_modified_date                   2022-01-14
_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                       281.375
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    XRP
_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       7LAF
_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
XRP  C13   C1   C  0  1  Y  N  N  -37.355  5.529  521.142   6.454   0.728   0.019  C13   XRP   1  
XRP  C15   C2   C  0  1  Y  N  N  -39.658  5.959  520.663   5.953  -1.616   0.003  C15   XRP   2  
XRP  C17   C3   C  0  1  Y  N  N  -36.752  4.878  516.933   2.240   1.506  -0.015  C17   XRP   3  
XRP  C20   C4   C  0  1  Y  N  N  -43.260  3.826  515.125  -5.492  -0.117  -1.193  C20   XRP   4  
XRP  C01   C5   C  0  1  N  N  N  -45.368  2.554  515.668  -7.605  -0.713   0.009  C01   XRP   5  
XRP  C02   C6   C  0  1  Y  N  N  -43.932  2.609  515.168  -6.155  -0.301   0.006  C02   XRP   6  
XRP  C03   C7   C  0  1  Y  N  N  -43.298  1.444  514.752  -5.489  -0.107   1.201  C03   XRP   7  
XRP  C04   C8   C  0  1  Y  N  N  -41.986  1.494  514.289  -4.159   0.271   1.198  C04   XRP   8  
XRP  C05   C9   C  0  1  Y  N  N  -41.312  2.712  514.241  -3.496   0.454  -0.001  C05   XRP   9  
XRP  C06   C10  C  0  1  N  N  N  -39.885  2.703  513.745  -2.046   0.866  -0.005  C06   XRP  10  
XRP  C08   C11  C  0  1  Y  N  N  -38.274  4.568  515.430   0.633   0.056  -0.005  C08   XRP  11  
XRP  C11   C12  C  0  1  Y  N  N  -38.167  5.331  518.889   4.173  -0.010  -0.006  C11   XRP  12  
XRP  C12   C13  C  0  1  Y  N  N  -37.130  5.255  519.800   5.104   1.020   0.009  C12   XRP  13  
XRP  C14   C14  C  0  1  Y  N  N  -38.623  5.885  521.578   6.878  -0.589   0.013  C14   XRP  14  
XRP  C16   C15  C  0  1  Y  N  N  -39.428  5.682  519.320   4.602  -1.331  -0.002  C16   XRP  15  
XRP  C19   C16  C  0  1  Y  N  N  -41.948  3.873  514.658  -4.161   0.255  -1.197  C19   XRP  16  
XRP  N09   N1   N  0  1  Y  N  N  -38.910  4.848  516.588   1.745  -0.641  -0.010  N09   XRP  17  
XRP  N10   N2   N  0  1  Y  N  N  -37.947  5.037  517.517   2.803   0.283  -0.010  N10   XRP  18  
XRP  N18   N3   N  0  1  Y  N  N  -36.953  4.593  515.635   0.940   1.357  -0.012  N18   XRP  19  
XRP  S07   S1   S  0  1  N  N  N  -39.018  4.259  513.873  -0.997  -0.614  -0.000  S07   XRP  20  
XRP  H131  H1   H  0  0  N  N  N  -36.541  5.465  521.849   7.179   1.528   0.026  H131  XRP  21  
XRP  H151  H2   H  0  0  N  N  N  -40.649  6.233  520.993   6.288  -2.643  -0.001  H151  XRP  22  
XRP  H171  H3   H  0  0  N  N  N  -35.792  4.964  517.421   2.770   2.447  -0.016  H171  XRP  23  
XRP  H201  H4   H  0  0  N  N  N  -43.753  4.730  515.452  -6.013  -0.269  -2.127  H201  XRP  24  
XRP  H012  H5   H  0  0  N  N  N  -45.372  2.384  516.755  -7.674  -1.801   0.014  H012  XRP  25  
XRP  H013  H6   H  0  0  N  N  N  -45.871  3.506  515.444  -8.094  -0.314   0.899  H013  XRP  26  
XRP  H011  H7   H  0  0  N  N  N  -45.900  1.732  515.166  -8.096  -0.322  -0.882  H011  XRP  27  
XRP  H031  H8   H  0  0  N  N  N  -43.823  0.501  514.788  -6.007  -0.251   2.138  H031  XRP  28  
XRP  H041  H9   H  0  0  N  N  N  -41.491  0.589  513.967  -3.638   0.422   2.132  H041  XRP  29  
XRP  H062  H10  H  0  0  N  N  N  -39.896  2.407  512.686  -1.838   1.456  -0.898  H062  XRP  30  
XRP  H061  H11  H  0  0  N  N  N  -39.328  1.955  514.329  -1.836   1.464   0.882  H061  XRP  31  
XRP  H121  H12  H  0  0  N  N  N  -36.140  4.981  519.466   4.774   2.048   0.014  H121  XRP  32  
XRP  H141  H13  H  0  0  N  N  N  -38.800  6.102  522.621   7.935  -0.814   0.016  H141  XRP  33  
XRP  H161  H14  H  0  0  N  N  N  -40.241  5.742  518.612   3.880  -2.134  -0.014  H161  XRP  34  
XRP  H191  H15  H  0  0  N  N  N  -41.424  4.817  514.620  -3.643   0.398  -2.133  H191  XRP  35  
#   #
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
XRP  C06  S07   SING  N  N   1  
XRP  C06  C05   SING  N  N   2  
XRP  S07  C08   SING  N  N   3  
XRP  C05  C04   DOUB  Y  N   4  
XRP  C05  C19   SING  Y  N   5  
XRP  C04  C03   SING  Y  N   6  
XRP  C19  C20   DOUB  Y  N   7  
XRP  C03  C02   DOUB  Y  N   8  
XRP  C20  C02   SING  Y  N   9  
XRP  C02  C01   SING  N  N  10  
XRP  C08  N18   SING  Y  N  11  
XRP  C08  N09   DOUB  Y  N  12  
XRP  N18  C17   DOUB  Y  N  13  
XRP  N09  N10   SING  Y  N  14  
XRP  C17  N10   SING  Y  N  15  
XRP  N10  C11   SING  N  N  16  
XRP  C11  C16   DOUB  Y  N  17  
XRP  C11  C12   SING  Y  N  18  
XRP  C16  C15   SING  Y  N  19  
XRP  C12  C13   DOUB  Y  N  20  
XRP  C15  C14   DOUB  Y  N  21  
XRP  C13  C14   SING  Y  N  22  
XRP  C13  H131  SING  N  N  23  
XRP  C15  H151  SING  N  N  24  
XRP  C17  H171  SING  N  N  25  
XRP  C20  H201  SING  N  N  26  
XRP  C01  H012  SING  N  N  27  
XRP  C01  H013  SING  N  N  28  
XRP  C01  H011  SING  N  N  29  
XRP  C03  H031  SING  N  N  30  
XRP  C04  H041  SING  N  N  31  
XRP  C06  H062  SING  N  N  32  
XRP  C06  H061  SING  N  N  33  
XRP  C12  H121  SING  N  N  34  
XRP  C14  H141  SING  N  N  35  
XRP  C16  H161  SING  N  N  36  
XRP  C19  H191  SING  N  N  37  
#   #
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
XRP  SMILES            ACDLabs               12.01  "c1cccc(c1)n2cnc(n2)SCc3ccc(cc3)C"  
XRP  InChI             InChI                 1.03   "InChI=1S/C16H15N3S/c1-13-7-9-14(10-8-13)11-20-16-17-12-19(18-16)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3"  
XRP  InChIKey          InChI                 1.03   JAVBFNWBMPZICK-UHFFFAOYSA-N  
XRP  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc(CSc2ncn(n2)c3ccccc3)cc1"  
XRP  SMILES            CACTVS                3.385  "Cc1ccc(CSc2ncn(n2)c3ccccc3)cc1"  
XRP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)CSc2ncn(n2)c3ccccc3"  
XRP  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)CSc2ncn(n2)c3ccccc3"  
#   #
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
XRP  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-{[(4-methylphenyl)methyl]sulfanyl}-1-phenyl-1H-1,2,4-triazole"  
XRP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-[(4-methylphenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
XRP  "Create component"  2021-01-07  RCSB  
XRP  "Initial release"   2022-01-19  RCSB  
##
