data_Y6A
#

_chem_comp.id                                   Y6A
_chem_comp.name                                 "2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H18 N6 O S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-08
_chem_comp.pdbx_modified_date                   2021-08-06
_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                       414.483
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Y6A
_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       7LMI
_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
Y6A  C10  C1   C  0  1  Y  N  N  -19.670  17.014   1.166  -4.911   1.714  -0.825  C10  Y6A   1  
Y6A  N11  N1   N  0  1  Y  N  N  -19.122  16.482   2.271  -4.796   0.745  -1.755  N11  Y6A   2  
Y6A  C15  C2   C  0  1  Y  N  N  -25.974  17.455   5.653  -0.109  -3.031   0.710  C15  Y6A   3  
Y6A  O01  O1   O  0  1  N  N  N  -22.675  17.769   3.836  -0.907   0.914  -0.500  O01  Y6A   4  
Y6A  C02  C3   C  0  1  N  N  N  -23.199  16.747   3.544  -1.031  -0.015   0.269  C02  Y6A   5  
Y6A  C03  C4   C  0  1  N  N  N  -22.477  15.515   2.908  -2.407  -0.503   0.646  C03  Y6A   6  
Y6A  N04  N2   N  0  1  Y  N  N  -21.232  15.991   2.363  -3.413   0.228  -0.129  N04  Y6A   7  
Y6A  C05  C5   C  0  1  Y  N  N  -21.043  16.668   1.195  -4.032   1.402   0.227  C05  Y6A   8  
Y6A  C06  C6   C  0  1  Y  N  N  -21.924  17.122   0.185  -3.947   2.243   1.332  C06  Y6A   9  
Y6A  C07  C7   C  0  1  Y  N  N  -21.310  17.792  -0.846  -4.725   3.378   1.387  C07  Y6A  10  
Y6A  C08  C8   C  0  1  Y  N  N  -19.935  18.097  -0.876  -5.593   3.687   0.348  C08  Y6A  11  
Y6A  C09  C9   C  0  1  Y  N  N  -19.083  17.687   0.097  -5.695   2.872  -0.741  C09  Y6A  12  
Y6A  N12  N3   N  0  1  Y  N  N  -20.084  15.905   2.997  -3.934  -0.133  -1.380  N12  Y6A  13  
Y6A  N13  N4   N  0  1  N  N  N  -24.557  16.602   3.832   0.060  -0.611   0.788  N13  Y6A  14  
Y6A  C14  C10  C  0  1  N  N  N  -25.328  17.711   4.302  -0.083  -1.819   1.605  C14  Y6A  15  
Y6A  C16  C11  C  0  1  Y  N  N  -25.181  17.207   6.795  -1.245  -3.594   0.296  C16  Y6A  16  
Y6A  S17  S1   S  0  1  Y  N  N  -26.208  17.051   8.027  -0.880  -4.973  -0.733  S17  Y6A  17  
Y6A  C18  C12  C  0  1  Y  N  N  -27.779  17.231   7.323   0.846  -4.699  -0.538  C18  Y6A  18  
Y6A  C19  C13  C  0  1  Y  N  N  -27.507  17.433   5.945   1.046  -3.641   0.249  C19  Y6A  19  
Y6A  C20  C14  C  0  1  Y  N  N  -25.329  15.390   3.466   1.331  -0.077   0.546  C20  Y6A  20  
Y6A  C21  C15  C  0  1  Y  N  N  -26.181  15.525   2.410   2.464  -0.781   0.933  C21  Y6A  21  
Y6A  C22  C16  C  0  1  Y  N  N  -26.976  14.430   2.004   3.717  -0.256   0.696  C22  Y6A  22  
Y6A  C23  C17  C  0  1  Y  N  N  -26.829  13.228   2.714   3.846   0.981   0.068  C23  Y6A  23  
Y6A  C24  C18  C  0  1  Y  N  N  -27.676  12.061   2.296   5.194   1.548  -0.189  C24  Y6A  24  
Y6A  C25  C19  C  0  1  Y  N  N  -28.216  11.819   1.077   5.465   2.744  -0.787  C25  Y6A  25  
Y6A  N26  N5   N  0  1  Y  N  N  -28.866  10.666   1.185   6.806   2.884  -0.829  N26  Y6A  26  
Y6A  N27  N6   N  0  1  Y  N  N  -28.744  10.184   2.456   7.383   1.751  -0.244  N27  Y6A  27  
Y6A  C28  C20  C  0  1  Y  N  N  -28.016  11.046   3.154   6.425   0.951   0.146  C28  Y6A  28  
Y6A  C29  C21  C  0  1  Y  N  N  -25.936  13.108   3.818   2.708   1.685  -0.320  C29  Y6A  29  
Y6A  C30  C22  C  0  1  Y  N  N  -25.161  14.236   4.172   1.457   1.154  -0.086  C30  Y6A  30  
Y6A  H1   H1   H  0  1  N  N  N  -23.099  15.084   2.109  -2.486  -1.568   0.431  H1   Y6A  31  
Y6A  H2   H2   H  0  1  N  N  N  -22.286  14.751   3.676  -2.574  -0.333   1.710  H2   Y6A  32  
Y6A  H3   H3   H  0  1  N  N  N  -22.991  16.956   0.221  -3.273   2.007   2.142  H3   Y6A  33  
Y6A  H4   H4   H  0  1  N  N  N  -21.918  18.103  -1.683  -4.660   4.031   2.244  H4   Y6A  34  
Y6A  H5   H5   H  0  1  N  N  N  -19.546  18.676  -1.701  -6.198   4.580   0.406  H5   Y6A  35  
Y6A  H6   H6   H  0  1  N  N  N  -18.020  17.870   0.046  -6.374   3.124  -1.542  H6   Y6A  36  
Y6A  H7   H7   H  0  1  N  N  N  -24.667  18.586   4.390  -1.013  -1.766   2.171  H7   Y6A  37  
Y6A  H8   H8   H  0  1  N  N  N  -26.120  17.923   3.569   0.758  -1.894   2.294  H8   Y6A  38  
Y6A  H9   H9   H  0  1  N  N  N  -24.104  17.136   6.835  -2.238  -3.255   0.554  H9   Y6A  39  
Y6A  H10  H10  H  0  1  N  N  N  -28.739  17.197   7.816   1.626  -5.297  -0.987  H10  Y6A  40  
Y6A  H11  H11  H  0  1  N  N  N  -28.269  17.557   5.190   2.033  -3.287   0.508  H11  Y6A  41  
Y6A  H12  H12  H  0  1  N  N  N  -26.248  16.467   1.885   2.364  -1.739   1.421  H12  Y6A  42  
Y6A  H13  H13  H  0  1  N  N  N  -27.669  14.514   1.180   4.598  -0.803   0.998  H13  Y6A  43  
Y6A  H14  H14  H  0  1  N  N  N  -28.134  12.438   0.196   4.738   3.450  -1.160  H14  Y6A  44  
Y6A  H15  H15  H  0  1  N  N  N  -29.369  10.218   0.446   7.287   3.640  -1.200  H15  Y6A  45  
Y6A  H16  H16  H  0  1  N  N  N  -27.744  10.964   4.196   6.555  -0.002   0.636  H16  Y6A  46  
Y6A  H17  H17  H  0  1  N  N  N  -25.854  12.182   4.368   2.805   2.644  -0.807  H17  Y6A  47  
Y6A  H18  H18  H  0  1  N  N  N  -24.451  14.185   4.984   0.574   1.697  -0.390  H18  Y6A  48  
#   #
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
Y6A  C08  C07  DOUB  Y  N   1  
Y6A  C08  C09  SING  Y  N   2  
Y6A  C07  C06  SING  Y  N   3  
Y6A  C09  C10  DOUB  Y  N   4  
Y6A  C06  C05  DOUB  Y  N   5  
Y6A  C25  N26  SING  Y  N   6  
Y6A  C25  C24  DOUB  Y  N   7  
Y6A  C10  C05  SING  Y  N   8  
Y6A  C10  N11  SING  Y  N   9  
Y6A  N26  N27  SING  Y  N  10  
Y6A  C05  N04  SING  Y  N  11  
Y6A  C22  C21  DOUB  Y  N  12  
Y6A  C22  C23  SING  Y  N  13  
Y6A  N11  N12  DOUB  Y  N  14  
Y6A  C24  C23  SING  N  N  15  
Y6A  C24  C28  SING  Y  N  16  
Y6A  N04  C03  SING  N  N  17  
Y6A  N04  N12  SING  Y  N  18  
Y6A  C21  C20  SING  Y  N  19  
Y6A  N27  C28  DOUB  Y  N  20  
Y6A  C23  C29  DOUB  Y  N  21  
Y6A  C03  C02  SING  N  N  22  
Y6A  C20  N13  SING  N  N  23  
Y6A  C20  C30  DOUB  Y  N  24  
Y6A  C02  N13  SING  N  N  25  
Y6A  C02  O01  DOUB  N  N  26  
Y6A  C29  C30  SING  Y  N  27  
Y6A  N13  C14  SING  N  N  28  
Y6A  C14  C15  SING  N  N  29  
Y6A  C15  C19  SING  Y  N  30  
Y6A  C15  C16  DOUB  Y  N  31  
Y6A  C19  C18  DOUB  Y  N  32  
Y6A  C16  S17  SING  Y  N  33  
Y6A  C18  S17  SING  Y  N  34  
Y6A  C03  H1   SING  N  N  35  
Y6A  C03  H2   SING  N  N  36  
Y6A  C06  H3   SING  N  N  37  
Y6A  C07  H4   SING  N  N  38  
Y6A  C08  H5   SING  N  N  39  
Y6A  C09  H6   SING  N  N  40  
Y6A  C14  H7   SING  N  N  41  
Y6A  C14  H8   SING  N  N  42  
Y6A  C16  H9   SING  N  N  43  
Y6A  C18  H10  SING  N  N  44  
Y6A  C19  H11  SING  N  N  45  
Y6A  C21  H12  SING  N  N  46  
Y6A  C22  H13  SING  N  N  47  
Y6A  C25  H14  SING  N  N  48  
Y6A  N26  H15  SING  N  N  49  
Y6A  C28  H16  SING  N  N  50  
Y6A  C29  H17  SING  N  N  51  
Y6A  C30  H18  SING  N  N  52  
#   #
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
Y6A  InChI             InChI                 1.03   "InChI=1S/C22H18N6OS/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-9-10-30-15-16)19-7-5-17(6-8-19)18-11-23-24-12-18/h1-12,15H,13-14H2,(H,23,24)"  
Y6A  InChIKey          InChI                 1.03   PYVQFTGANJRGEP-UHFFFAOYSA-N  
Y6A  SMILES_CANONICAL  CACTVS                3.385  "O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(cc4)c5c[nH]nc5"  
Y6A  SMILES            CACTVS                3.385  "O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(cc4)c5c[nH]nc5"  
Y6A  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc4)c5c[nH]nc5"  
Y6A  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc4)c5c[nH]nc5"  
#
_pdbx_chem_comp_identifier.comp_id          Y6A
_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       "2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
Y6A  "Create component"  2021-02-08  RCSB  
Y6A  "Initial release"   2021-08-11  RCSB  
##
