data_YNS
#

_chem_comp.id                                   YNS
_chem_comp.name                                 "4-{5-[6-(3,5-dimethylanilino)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidine-1-carboximidamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H28 N8"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-03-15
_chem_comp.pdbx_modified_date                   2021-09-24
_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                       404.511
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YNS
_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       7M16
_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
YNS  C10  C1   C  0  1  Y  N  N   8.236   -6.920  -4.600  -6.201  -0.341  -0.555  C10  YNS   1  
YNS  C13  C2   C  0  1  Y  N  N   8.300   -9.357  -4.663  -4.171  -1.400  -1.265  C13  YNS   2  
YNS  C15  C3   C  0  1  Y  N  N   7.692   -9.423  -3.420  -3.483  -0.218  -1.071  C15  YNS   3  
YNS  C17  C4   C  0  1  Y  N  N   7.005   -6.956   2.026  -0.109   3.235   0.547  C17  YNS   4  
YNS  C20  C5   C  0  1  N  N  N  11.370   -7.883  -0.983   2.562  -0.145   0.214  C20  YNS   5  
YNS  C21  C6   C  0  1  N  N  N  12.460   -8.832  -0.723   3.096  -0.987  -0.947  C21  YNS   6  
YNS  C22  C7   C  0  1  N  N  N  12.496   -9.996  -1.713   4.168  -0.190  -1.699  C22  YNS   7  
YNS  C24  C8   C  0  1  N  N  N  13.227  -10.158  -4.290   6.523  -0.043  -0.965  C24  YNS   8  
YNS  C28  C9   C  0  1  N  N  N  11.417   -7.307  -2.305   3.701   0.169   1.186  C28  YNS   9  
YNS  C01  C10  C  0  1  N  N  N  10.479   -4.071   2.360  -1.794  -1.478   2.348  C01  YNS  10  
YNS  C02  C11  C  0  1  Y  N  N  11.083   -5.050   1.370  -0.375  -1.465   1.839  C02  YNS  11  
YNS  C03  C12  C  0  1  Y  N  N  10.492   -6.139   0.695   0.246  -0.448   1.170  C03  YNS  12  
YNS  C04  C13  C  0  1  Y  N  N   9.021   -6.625   0.796  -0.334   0.862   0.799  C04  YNS  13  
YNS  C06  C14  C  0  1  Y  N  N   7.311   -7.666  -0.281  -2.144   2.080   0.029  C06  YNS  14  
YNS  C08  C15  C  0  1  Y  N  N   7.369   -8.243  -2.765  -4.155   0.908  -0.612  C08  YNS  15  
YNS  C09  C16  C  0  1  Y  N  N   7.624   -6.976  -3.328  -5.519   0.844  -0.359  C09  YNS  16  
YNS  C11  C17  C  0  1  N  N  N   8.509   -5.566  -5.214  -7.682  -0.412  -0.282  C11  YNS  17  
YNS  C12  C18  C  0  1  Y  N  N   8.565   -8.077  -5.265  -5.529  -1.462  -1.007  C12  YNS  18  
YNS  C14  C19  C  0  1  N  N  N   8.654  -10.657  -5.357  -3.443  -2.622  -1.763  C14  YNS  19  
YNS  C16  C20  C  0  1  Y  N  N   6.494   -7.558   0.861  -1.420   3.267   0.104  C16  YNS  20  
YNS  C18  C21  C  0  1  Y  N  N   8.270   -6.499   1.977   0.444   2.014   0.897  C18  YNS  21  
YNS  C27  C22  C  0  1  N  N  N  11.379   -8.412  -3.385   4.779   0.978   0.459  C27  YNS  22  
YNS  N05  N1   N  0  1  Y  N  N   8.491   -7.222  -0.302  -1.592   0.929   0.375  N05  YNS  23  
YNS  N07  N2   N  0  1  N  N  N   6.718   -8.326  -1.462  -3.461   2.105  -0.415  N07  YNS  24  
YNS  N19  N3   N  0  1  Y  N  N  11.443   -6.685  -0.090   1.514  -0.891   0.915  N19  YNS  25  
YNS  N23  N4   N  0  1  N  N  N  12.388   -9.543  -3.148   5.196   0.240  -0.741  N23  YNS  26  
YNS  N25  N5   N  0  1  N  N  N  14.181  -11.243  -3.994   6.912  -0.623  -2.148  N25  YNS  27  
YNS  N26  N6   N  0  1  N  N  N  13.079   -9.732  -5.476   7.411   0.240  -0.054  N26  YNS  28  
YNS  N29  N7   N  0  1  Y  N  N  12.608   -6.028   0.097   1.625  -2.078   1.399  N29  YNS  29  
YNS  N30  N8   N  0  1  Y  N  N  12.359   -5.011   0.994   0.526  -2.443   1.956  N30  YNS  30  
YNS  H1   H1   H  0  1  N  N  N   7.473  -10.379  -2.967  -2.423  -0.171  -1.273  H1   YNS  31  
YNS  H2   H2   H  0  1  N  N  N   6.408   -6.865   2.921   0.473   4.143   0.613  H2   YNS  32  
YNS  H3   H3   H  0  1  N  N  N  10.404   -8.386  -0.830   2.148   0.786  -0.173  H3   YNS  33  
YNS  H4   H4   H  0  1  N  N  N  12.334   -9.240   0.291   3.533  -1.907  -0.559  H4   YNS  34  
YNS  H5   H5   H  0  1  N  N  N  13.416   -8.291  -0.785   2.280  -1.230  -1.627  H5   YNS  35  
YNS  H6   H6   H  0  1  N  N  N  11.656  -10.671  -1.493   4.622  -0.820  -2.464  H6   YNS  36  
YNS  H7   H7   H  0  1  N  N  N  13.445  -10.537  -1.585   3.713   0.683  -2.167  H7   YNS  37  
YNS  H8   H8   H  0  1  N  N  N  12.346   -6.728  -2.414   3.315   0.748   2.025  H8   YNS  38  
YNS  H9   H9   H  0  1  N  N  N  10.552   -6.641  -2.439   4.132  -0.762   1.555  H9   YNS  39  
YNS  H10  H10  H  0  1  N  N  N  11.251   -3.361   2.692  -2.453  -1.875   1.576  H10  YNS  40  
YNS  H11  H11  H  0  1  N  N  N   9.658   -3.521   1.877  -1.855  -2.106   3.237  H11  YNS  41  
YNS  H12  H12  H  0  1  N  N  N  10.090   -4.622   3.229  -2.099  -0.462   2.599  H12  YNS  42  
YNS  H13  H13  H  0  1  N  N  N   7.358   -6.072  -2.801  -6.046   1.719  -0.011  H13  YNS  43  
YNS  H14  H14  H  0  1  N  N  N   7.640   -5.251  -5.810  -8.231  -0.157  -1.188  H14  YNS  44  
YNS  H15  H15  H  0  1  N  N  N   8.692   -4.832  -4.416  -7.946  -1.422   0.032  H15  YNS  45  
YNS  H16  H16  H  0  1  N  N  N   9.395   -5.630  -5.863  -7.939   0.293   0.509  H16  YNS  46  
YNS  H17  H17  H  0  1  N  N  N   9.023   -8.025  -6.242  -6.064  -2.387  -1.159  H17  YNS  47  
YNS  H18  H18  H  0  1  N  N  N   9.673  -10.959  -5.073  -3.067  -3.192  -0.914  H18  YNS  48  
YNS  H19  H19  H  0  1  N  N  N   7.942  -11.439  -5.055  -4.128  -3.242  -2.342  H19  YNS  49  
YNS  H20  H20  H  0  1  N  N  N   8.603  -10.516  -6.447  -2.609  -2.316  -2.393  H20  YNS  50  
YNS  H21  H21  H  0  1  N  N  N   5.482   -7.935   0.843  -1.878   4.204  -0.180  H21  YNS  51  
YNS  H22  H22  H  0  1  N  N  N   8.709   -6.034   2.847   1.466   1.955   1.241  H22  YNS  52  
YNS  H23  H23  H  0  1  N  N  N  11.596   -7.952  -4.360   4.375   1.948   0.169  H23  YNS  53  
YNS  H24  H24  H  0  1  N  N  N  10.369   -8.846  -3.402   5.637   1.119   1.117  H24  YNS  54  
YNS  H25  H25  H  0  1  N  N  N   5.862   -8.835  -1.367  -3.899   2.953  -0.587  H25  YNS  55  
YNS  H26  H26  H  0  1  N  N  N  14.283  -11.578  -3.057   6.267  -0.753  -2.860  H26  YNS  56  
YNS  H27  H27  H  0  1  N  N  N  14.726  -11.644  -4.730   7.833  -0.903  -2.271  H27  YNS  57  
YNS  H28  H28  H  0  1  N  N  N  12.395   -9.005  -5.530   7.149   0.721   0.747  H28  YNS  58  
#   #
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
YNS  N26  C24  DOUB  N  N   1  
YNS  C14  C13  SING  N  N   2  
YNS  C12  C13  DOUB  Y  N   3  
YNS  C12  C10  SING  Y  N   4  
YNS  C11  C10  SING  N  N   5  
YNS  C13  C15  SING  Y  N   6  
YNS  C10  C09  DOUB  Y  N   7  
YNS  C24  N25  SING  N  N   8  
YNS  C24  N23  SING  N  N   9  
YNS  C15  C08  DOUB  Y  N  10  
YNS  C27  N23  SING  N  N  11  
YNS  C27  C28  SING  N  N  12  
YNS  C09  C08  SING  Y  N  13  
YNS  N23  C22  SING  N  N  14  
YNS  C08  N07  SING  N  N  15  
YNS  C28  C20  SING  N  N  16  
YNS  C22  C21  SING  N  N  17  
YNS  N07  C06  SING  N  N  18  
YNS  C20  C21  SING  N  N  19  
YNS  C20  N19  SING  N  N  20  
YNS  N05  C06  DOUB  Y  N  21  
YNS  N05  C04  SING  Y  N  22  
YNS  C06  C16  SING  Y  N  23  
YNS  N19  N29  SING  Y  N  24  
YNS  N19  C03  SING  Y  N  25  
YNS  N29  N30  DOUB  Y  N  26  
YNS  C03  C04  SING  N  N  27  
YNS  C03  C02  DOUB  Y  N  28  
YNS  C04  C18  DOUB  Y  N  29  
YNS  C16  C17  DOUB  Y  N  30  
YNS  N30  C02  SING  Y  N  31  
YNS  C02  C01  SING  N  N  32  
YNS  C18  C17  SING  Y  N  33  
YNS  C15  H1   SING  N  N  34  
YNS  C17  H2   SING  N  N  35  
YNS  C20  H3   SING  N  N  36  
YNS  C21  H4   SING  N  N  37  
YNS  C21  H5   SING  N  N  38  
YNS  C22  H6   SING  N  N  39  
YNS  C22  H7   SING  N  N  40  
YNS  C28  H8   SING  N  N  41  
YNS  C28  H9   SING  N  N  42  
YNS  C01  H10  SING  N  N  43  
YNS  C01  H11  SING  N  N  44  
YNS  C01  H12  SING  N  N  45  
YNS  C09  H13  SING  N  N  46  
YNS  C11  H14  SING  N  N  47  
YNS  C11  H15  SING  N  N  48  
YNS  C11  H16  SING  N  N  49  
YNS  C12  H17  SING  N  N  50  
YNS  C14  H18  SING  N  N  51  
YNS  C14  H19  SING  N  N  52  
YNS  C14  H20  SING  N  N  53  
YNS  C16  H21  SING  N  N  54  
YNS  C18  H22  SING  N  N  55  
YNS  C27  H23  SING  N  N  56  
YNS  C27  H24  SING  N  N  57  
YNS  N07  H25  SING  N  N  58  
YNS  N25  H26  SING  N  N  59  
YNS  N25  H27  SING  N  N  60  
YNS  N26  H28  SING  N  N  61  
#   #
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
YNS  SMILES            ACDLabs               12.01  "Cc1cc(cc(C)c1)Nc1cccc(n1)c1c(C)nnn1C1CCN(CC1)C(=N)N"  
YNS  InChI             InChI                 1.03   "InChI=1S/C22H28N8/c1-14-11-15(2)13-17(12-14)25-20-6-4-5-19(26-20)21-16(3)27-28-30(21)18-7-9-29(10-8-18)22(23)24/h4-6,11-13,18H,7-10H2,1-3H3,(H3,23,24)(H,25,26)"  
YNS  InChIKey          InChI                 1.03   KEWZHLXKQSXXAR-UHFFFAOYSA-N  
YNS  SMILES_CANONICAL  CACTVS                3.385  "Cc1cc(C)cc(Nc2cccc(n2)c3n(nnc3C)C4CCN(CC4)C(N)=N)c1"  
YNS  SMILES            CACTVS                3.385  "Cc1cc(C)cc(Nc2cccc(n2)c3n(nnc3C)C4CCN(CC4)C(N)=N)c1"  
YNS  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "[H]/N=C(\N)/N1CCC(CC1)n2c(c(nn2)C)c3cccc(n3)Nc4cc(cc(c4)C)C"  
YNS  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(cc(c1)Nc2cccc(n2)c3c(nnn3C4CCN(CC4)C(=N)N)C)C"  
#   #
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
YNS  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-{5-[6-(3,5-dimethylanilino)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidine-1-carboximidamide"  
YNS  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-[5-[6-[(3,5-dimethylphenyl)amino]pyridin-2-yl]-4-methyl-1,2,3-triazol-1-yl]piperidine-1-carboximidamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
YNS  "Create component"  2021-03-15  RCSB  
YNS  "Initial release"   2021-09-29  RCSB  
##
