data_Y6J
#

_chem_comp.id                                   Y6J
_chem_comp.name                                 "~{N}-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H21 N5 O2 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                       431.510
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Y6J
_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       7LME
_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
Y6J  C10  C1   C  0  1  Y  N  N  22.110   1.125  18.629  -5.231   2.185  -0.087  C10  Y6J   1  
Y6J  N11  N1   N  0  1  Y  N  N  21.123   0.602  17.822  -4.891   2.941   0.976  N11  Y6J   2  
Y6J  N13  N2   N  0  1  N  N  N  25.576   0.165  14.005  -0.200  -0.252   1.030  N13  Y6J   3  
Y6J  C15  C2   C  0  1  Y  N  N  25.186   0.651  11.685  -0.576  -2.639   0.807  C15  Y6J   4  
Y6J  C20  C3   C  0  1  Y  N  N  26.297  -1.103  14.233   1.050   0.117   0.518  C20  Y6J   5  
Y6J  C23  C4   C  0  1  Y  N  N  27.652  -3.487  14.674   3.523   0.844  -0.494  C23  Y6J   6  
Y6J  C19  C5   C  0  1  Y  N  N  24.946   1.472  10.418   0.464  -3.306   0.184  C19  Y6J   7  
Y6J  C18  C6   C  0  1  Y  N  N  24.125   0.697   9.518   0.089  -4.285  -0.642  C18  Y6J   8  
Y6J  C16  C7   C  0  1  Y  N  N  24.511  -0.616  11.571  -1.795  -3.078   0.492  C16  Y6J   9  
Y6J  C02  C8   C  0  1  N  N  N  24.418   0.483  14.867  -1.269   0.548   0.839  C02  Y6J  10  
Y6J  C03  C9   C  0  1  N  N  N  24.016  -0.526  15.981  -2.590   0.206   1.479  C03  Y6J  11  
Y6J  C05  C10  C  0  1  Y  N  N  23.328   0.766  18.042  -4.424   1.035  -0.069  C05  Y6J  12  
Y6J  C06  C11  C  0  1  Y  N  N  24.553   1.170  18.645  -4.569   0.070  -1.061  C06  Y6J  13  
Y6J  C07  C12  C  0  1  Y  N  N  24.542   1.926  19.824  -5.497   0.246  -2.049  C07  Y6J  14  
Y6J  C08  C13  C  0  1  Y  N  N  23.311   2.278  20.418  -6.298   1.380  -2.072  C08  Y6J  15  
Y6J  C09  C14  C  0  1  Y  N  N  22.100   1.885  19.827  -6.175   2.341  -1.112  C09  Y6J  16  
Y6J  C14  C15  C  0  1  N  N  N  25.998   1.079  12.924  -0.348  -1.505   1.774  C14  Y6J  17  
Y6J  C21  C16  C  0  1  Y  N  N  25.813  -2.302  13.701   2.177  -0.631   0.835  C21  Y6J  18  
Y6J  C22  C17  C  0  1  Y  N  N  26.487  -3.502  13.912   3.410  -0.268   0.330  C22  Y6J  19  
Y6J  C25  C18  C  0  1  N  N  N  29.794  -4.863  14.695   5.883   1.052  -0.256  C25  Y6J  20  
Y6J  C26  C19  C  0  1  N  N  N  30.463  -6.216  14.997   7.213   1.544  -0.764  C26  Y6J  21  
Y6J  C27  C20  C  0  1  N  N  N  30.074  -6.781  16.363   8.261   0.493  -1.133  C27  Y6J  22  
Y6J  C28  C21  C  0  1  N  N  N  31.484  -6.230  16.139   8.434   1.333   0.134  C28  Y6J  23  
Y6J  C30  C22  C  0  1  Y  N  N  28.137  -2.288  15.216   2.395   1.589  -0.814  C30  Y6J  24  
Y6J  C31  C23  C  0  1  Y  N  N  27.464  -1.092  14.997   1.163   1.226  -0.310  C31  Y6J  25  
Y6J  N04  N3   N  0  1  Y  N  N  23.033   0.045  16.909  -3.609   1.158   1.032  N04  Y6J  26  
Y6J  N12  N4   N  0  1  Y  N  N  21.706  -0.042  16.789  -3.950   2.373   1.645  N12  Y6J  27  
Y6J  N24  N5   N  0  1  N  N  N  28.360  -4.745  14.922   4.774   1.212  -1.005  N24  Y6J  28  
Y6J  O01  O1   O  0  1  N  N  N  23.821   1.501  14.708  -1.167   1.542   0.152  O01  Y6J  29  
Y6J  O29  O2   O  0  1  N  N  N  30.422  -3.943  14.288   5.809   0.512   0.828  O29  Y6J  30  
Y6J  S17  S1   S  0  1  Y  N  N  23.750  -0.758  10.150  -1.666  -4.400  -0.661  S17  Y6J  31  
Y6J  H1   H1   H  0  1  N  N  N  25.327   2.465  10.228   1.500  -3.054   0.352  H1   Y6J  32  
Y6J  H2   H2   H  0  1  N  N  N  23.800   1.039   8.547   0.760  -4.908  -1.214  H2   Y6J  33  
Y6J  H3   H3   H  0  1  N  N  N  24.513  -1.376  12.338  -2.720  -2.681   0.883  H3   Y6J  34  
Y6J  H4   H4   H  0  1  N  N  N  23.583  -1.421  15.511  -2.883  -0.803   1.190  H4   Y6J  35  
Y6J  H5   H5   H  0  1  N  N  N  24.916  -0.809  16.546  -2.493   0.260   2.563  H5   Y6J  36  
Y6J  H6   H6   H  0  1  N  N  N  25.493   0.893  18.192  -3.950  -0.815  -1.050  H6   Y6J  37  
Y6J  H7   H7   H  0  1  N  N  N  25.472   2.238  20.277  -5.608  -0.504  -2.818  H7   Y6J  38  
Y6J  H8   H8   H  0  1  N  N  N  23.301   2.853  21.332  -7.025   1.504  -2.860  H8   Y6J  39  
Y6J  H9   H9   H  0  1  N  N  N  21.161   2.161  20.284  -6.807   3.217  -1.137  H9   Y6J  40  
Y6J  H10  H10  H  0  1  N  N  N  27.076   0.976  12.732   0.559  -1.695   2.349  H10  Y6J  41  
Y6J  H11  H11  H  0  1  N  N  N  25.771   2.122  13.191  -1.198  -1.429   2.451  H11  Y6J  42  
Y6J  H12  H12  H  0  1  N  N  N  24.904  -2.297  13.118   2.089  -1.496   1.475  H12  Y6J  43  
Y6J  H13  H13  H  0  1  N  N  N  26.114  -4.425  13.493   4.286  -0.849   0.576  H13  Y6J  44  
Y6J  H14  H14  H  0  1  N  N  N  30.606  -6.920  14.164   7.180   2.454  -1.362  H14  Y6J  45  
Y6J  H15  H15  H  0  1  N  N  N  29.365  -6.234  17.002   7.988  -0.555  -1.008  H15  Y6J  46  
Y6J  H16  H16  H  0  1  N  N  N  29.920  -7.863  16.487   8.918   0.710  -1.975  H16  Y6J  47  
Y6J  H17  H17  H  0  1  N  N  N  32.343  -6.916  16.101   9.205   2.104   0.125  H17  Y6J  48  
Y6J  H18  H18  H  0  1  N  N  N  31.789  -5.287  16.616   8.275   0.838   1.092  H18  Y6J  49  
Y6J  H19  H19  H  0  1  N  N  N  29.040  -2.294  15.808   2.483   2.451  -1.458  H19  Y6J  50  
Y6J  H20  H20  H  0  1  N  N  N  27.839  -0.168  15.412   0.286   1.804  -0.559  H20  Y6J  51  
Y6J  H21  H21  H  0  1  N  N  N  27.849  -5.538  15.254   4.842   1.582  -1.899  H21  Y6J  52  
#   #
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
Y6J  C18  S17  SING  Y  N   1  
Y6J  C18  C19  DOUB  Y  N   2  
Y6J  S17  C16  SING  Y  N   3  
Y6J  C19  C15  SING  Y  N   4  
Y6J  C16  C15  DOUB  Y  N   5  
Y6J  C15  C14  SING  N  N   6  
Y6J  C14  N13  SING  N  N   7  
Y6J  C21  C22  DOUB  Y  N   8  
Y6J  C21  C20  SING  Y  N   9  
Y6J  C22  C23  SING  Y  N  10  
Y6J  N13  C20  SING  N  N  11  
Y6J  N13  C02  SING  N  N  12  
Y6J  C20  C31  DOUB  Y  N  13  
Y6J  O29  C25  DOUB  N  N  14  
Y6J  C23  N24  SING  N  N  15  
Y6J  C23  C30  DOUB  Y  N  16  
Y6J  C25  N24  SING  N  N  17  
Y6J  C25  C26  SING  N  N  18  
Y6J  O01  C02  DOUB  N  N  19  
Y6J  C02  C03  SING  N  N  20  
Y6J  C26  C28  SING  N  N  21  
Y6J  C26  C27  SING  N  N  22  
Y6J  C31  C30  SING  Y  N  23  
Y6J  C03  N04  SING  N  N  24  
Y6J  C28  C27  SING  N  N  25  
Y6J  N12  N04  SING  Y  N  26  
Y6J  N12  N11  DOUB  Y  N  27  
Y6J  N04  C05  SING  Y  N  28  
Y6J  N11  C10  SING  Y  N  29  
Y6J  C05  C10  DOUB  Y  N  30  
Y6J  C05  C06  SING  Y  N  31  
Y6J  C10  C09  SING  Y  N  32  
Y6J  C06  C07  DOUB  Y  N  33  
Y6J  C07  C08  SING  Y  N  34  
Y6J  C09  C08  DOUB  Y  N  35  
Y6J  C19  H1   SING  N  N  36  
Y6J  C18  H2   SING  N  N  37  
Y6J  C16  H3   SING  N  N  38  
Y6J  C03  H4   SING  N  N  39  
Y6J  C03  H5   SING  N  N  40  
Y6J  C06  H6   SING  N  N  41  
Y6J  C07  H7   SING  N  N  42  
Y6J  C08  H8   SING  N  N  43  
Y6J  C09  H9   SING  N  N  44  
Y6J  C14  H10  SING  N  N  45  
Y6J  C14  H11  SING  N  N  46  
Y6J  C21  H12  SING  N  N  47  
Y6J  C22  H13  SING  N  N  48  
Y6J  C26  H14  SING  N  N  49  
Y6J  C27  H15  SING  N  N  50  
Y6J  C27  H16  SING  N  N  51  
Y6J  C28  H17  SING  N  N  52  
Y6J  C28  H18  SING  N  N  53  
Y6J  C30  H19  SING  N  N  54  
Y6J  C31  H20  SING  N  N  55  
Y6J  N24  H21  SING  N  N  56  
#   #
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
Y6J  InChI             InChI                 1.03   "InChI=1S/C23H21N5O2S/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-11-12-31-15-16)19-9-7-18(8-10-19)24-23(30)17-5-6-17/h1-4,7-12,15,17H,5-6,13-14H2,(H,24,30)"  
Y6J  InChIKey          InChI                 1.03   OCKMJWOFMCSMEX-UHFFFAOYSA-N  
Y6J  SMILES_CANONICAL  CACTVS                3.385  "O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(NC(=O)C5CC5)cc4"  
Y6J  SMILES            CACTVS                3.385  "O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(NC(=O)C5CC5)cc4"  
Y6J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc4)NC(=O)C5CC5"  
Y6J  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc4)NC(=O)C5CC5"  
#
_pdbx_chem_comp_identifier.comp_id          Y6J
_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-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
Y6J  "Create component"  2021-02-08  RCSB  
Y6J  "Initial release"   2021-08-11  RCSB  
##
