data_NS2
#

_chem_comp.id                                   NS2
_chem_comp.name                                 "[(2~{S})-2-(6-chloranyl-7-methyl-1~{H}-benzimidazol-2-yl)-2-methyl-pyrrolidin-1-yl]-[5-methoxy-2-(1,2,3-triazol-2-yl)phenyl]methanone"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H23 Cl N6 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-12-12
_chem_comp.pdbx_modified_date                   2019-12-27
_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                       450.921
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NS2
_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       6TP3
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
NS2  C01   C1   C   0  1  N  N  N  -28.604  14.054  -19.521   5.503   4.242  -0.100  C01   NS2   1  
NS2  C03   C2   C   0  1  Y  N  N  -28.189  16.327  -18.769   4.047   2.362  -0.122  C03   NS2   2  
NS2  C04   C3   C   0  1  Y  N  N  -27.854  16.830  -20.040   5.083   1.643  -0.706  C04   NS2   3  
NS2  C05   C4   C   0  1  Y  N  N  -27.554  18.217  -20.106   4.910   0.313  -1.034  C05   NS2   4  
NS2  C06   C5   C   0  1  Y  N  N  -27.609  19.048  -18.929   3.699  -0.315  -0.783  C06   NS2   5  
NS2  C07   C6   C   0  1  Y  N  N  -28.008  18.558  -17.669   2.650   0.405  -0.194  C07   NS2   6  
NS2  C08   C7   C   0  1  Y  N  N  -28.296  17.212  -17.681   2.835   1.747   0.140  C08   NS2   7  
NS2  C09   C8   C   0  1  N  N  N  -28.151  19.351  -16.398   1.358  -0.256   0.077  C09   NS2   8  
NS2  C12   C9   C   0  1  N  N  N  -27.383  20.654  -14.261   1.418   0.460   2.484  C12   NS2   9  
NS2  C13   C10  C   0  1  N  N  N  -26.077  20.749  -13.503   0.884  -0.307   3.719  C13   NS2  10  
NS2  C14   C11  C   0  1  N  N  N  -25.269  19.596  -14.044  -0.552  -0.675   3.261  C14   NS2  11  
NS2  C15   C12  C   0  1  N  N  S  -25.697  19.478  -15.483  -0.375  -0.947   1.753  C15   NS2  12  
NS2  C16   C13  C   0  1  N  N  N  -24.884  20.530  -16.336  -0.228  -2.450   1.508  C16   NS2  13  
NS2  C17   C14  C   0  1  Y  N  N  -25.461  18.044  -15.948  -1.565  -0.418   0.994  C17   NS2  14  
NS2  C19   C15  C   0  1  Y  N  N  -24.963  16.509  -17.447  -2.762   0.739  -0.403  C19   NS2  15  
NS2  C20   C16  C   0  1  Y  N  N  -24.397  15.901  -18.577  -3.274   1.605  -1.373  C20   NS2  16  
NS2  C21   C17  C   0  1  Y  N  N  -24.587  14.614  -18.755  -4.613   1.609  -1.645  C21   NS2  17  
NS2  C22   C18  C   0  1  Y  N  N  -25.209  13.887  -17.779  -5.475   0.758  -0.966  C22   NS2  18  
NS2  C23   C19  C   0  1  Y  N  N  -25.828  14.417  -16.611  -4.992  -0.105  -0.004  C23   NS2  19  
NS2  C24   C20  C   0  1  Y  N  N  -25.645  15.801  -16.438  -3.635  -0.118   0.288  C24   NS2  20  
NS2  C26   C21  C   0  1  N  N  N  -26.554  13.628  -15.621  -5.934  -1.026   0.729  C26   NS2  21  
NS2  C30   C22  C   0  1  Y  N  N  -27.209  22.567  -18.799   3.903  -3.587  -1.901  C30   NS2  22  
NS2  C31   C23  C   0  1  Y  N  N  -26.795  22.261  -20.147   2.653  -3.580  -1.275  C31   NS2  23  
NS2  N11   N1   N   0  1  N  N  N  -27.111  19.798  -15.515   0.846  -0.249   1.324  N11   NS2  24  
NS2  N18   N2   N   0  1  Y  N  N  -24.916  17.835  -17.132  -1.515   0.506   0.079  N18   NS2  25  
NS2  N25   N3   N   0  1  Y  N  N  -26.075  16.806  -15.502  -2.847  -0.841   1.161  N25   NS2  26  
NS2  N28   N4   N   0  1  Y  N  N  -27.326  20.457  -19.147   3.525  -1.662  -1.116  N28   NS2  27  
NS2  N29   N5   N   0  1  Y  N  N  -27.557  21.421  -18.193   4.382  -2.372  -1.760  N29   NS2  28  
NS2  N32   N6   N   0  1  Y  N  N  -26.876  20.931  -20.344   2.490  -2.362  -0.812  N32   NS2  29  
NS2  O02   O1   O   0  1  N  N  N  -28.625  15.032  -18.514   4.227   3.670   0.198  O02   NS2  30  
NS2  O10   O2   O   0  1  N  N  N  -29.282  19.747  -16.134   0.755  -0.805  -0.824  O10   NS2  31  
NS2  CL1   CL1  CL  0  0  N  N  N  -25.245  12.254  -18.338  -7.173   0.782  -1.328  CL1   NS2  32  
NS2  H013  H1   H   0  0  N  N  N  -28.987  13.104  -19.119   5.512   5.288   0.205  H013  NS2  33  
NS2  H011  H2   H   0  0  N  N  N  -29.237  14.378  -20.360   6.279   3.699   0.440  H011  NS2  34  
NS2  H012  H3   H   0  0  N  N  N  -27.572  13.913  -19.874   5.690   4.174  -1.172  H012  NS2  35  
NS2  H041  H4   H   0  0  N  N  N  -27.827  16.198  -20.915   6.028   2.126  -0.904  H041  NS2  36  
NS2  H051  H5   H   0  0  N  N  N  -27.280  18.656  -21.054   5.720  -0.240  -1.488  H051  NS2  37  
NS2  H081  H6   H   0  0  N  N  N  -28.643  16.788  -16.750   2.033   2.307   0.598  H081  NS2  38  
NS2  H121  H7   H   0  0  N  N  N  -27.724  21.658  -14.555   1.075   1.494   2.502  H121  NS2  39  
NS2  H122  H8   H   0  0  N  N  N  -28.150  20.175  -13.635   2.507   0.422   2.454  H122  NS2  40  
NS2  H131  H9   H   0  0  N  N  N  -25.576  21.708  -13.702   1.476  -1.203   3.908  H131  NS2  41  
NS2  H132  H10  H   0  0  N  N  N  -26.242  20.640  -12.421   0.862   0.336   4.599  H132  NS2  42  
NS2  H141  H11  H   0  0  N  N  N  -25.495  18.671  -13.494  -0.903  -1.570   3.776  H141  NS2  43  
NS2  H142  H12  H   0  0  N  N  N  -24.192  19.810  -13.975  -1.235   0.157   3.429  H142  NS2  44  
NS2  H162  H13  H   0  0  N  N  N  -25.089  21.544  -15.961  -1.132  -2.962   1.840  H162  NS2  45  
NS2  H161  H14  H   0  0  N  N  N  -23.808  20.318  -16.250  -0.078  -2.632   0.444  H161  NS2  46  
NS2  H163  H15  H   0  0  N  N  N  -25.189  20.461  -17.391   0.629  -2.827   2.066  H163  NS2  47  
NS2  H201  H16  H   0  0  N  N  N  -23.819  16.478  -19.284  -2.612   2.271  -1.907  H201  NS2  48  
NS2  H211  H17  H   0  0  N  N  N  -24.255  14.134  -19.664  -5.004   2.280  -2.395  H211  NS2  49  
NS2  H261  H18  H   0  0  N  N  N  -25.853  13.266  -14.854  -6.017  -1.967   0.187  H261  NS2  50  
NS2  H263  H19  H   0  0  N  N  N  -27.325  14.254  -15.147  -5.549  -1.216   1.731  H263  NS2  51  
NS2  H262  H20  H   0  0  N  N  N  -27.032  12.769  -16.115  -6.916  -0.559   0.800  H262  NS2  52  
NS2  H301  H21  H   0  0  N  N  N  -27.235  23.551  -18.354   4.378  -4.421  -2.396  H301  NS2  53  
NS2  H311  H22  H   0  0  N  N  N  -26.472  22.984  -20.881   1.963  -4.407  -1.190  H311  NS2  54  
NS2  H251  H24  H   0  0  N  N  N  -26.672  16.678  -14.710  -3.151  -1.525   1.778  H251  NS2  55  
#   #
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
NS2  N32  C31   DOUB  Y  N   1  
NS2  N32  N28   SING  Y  N   2  
NS2  C31  C30   SING  Y  N   3  
NS2  C05  C04   DOUB  Y  N   4  
NS2  C05  C06   SING  Y  N   5  
NS2  C04  C03   SING  Y  N   6  
NS2  C01  O02   SING  N  N   7  
NS2  N28  C06   SING  N  N   8  
NS2  N28  N29   SING  Y  N   9  
NS2  C06  C07   DOUB  Y  N  10  
NS2  C30  N29   DOUB  Y  N  11  
NS2  C03  O02   SING  N  N  12  
NS2  C03  C08   DOUB  Y  N  13  
NS2  C21  C20   DOUB  Y  N  14  
NS2  C21  C22   SING  Y  N  15  
NS2  C20  C19   SING  Y  N  16  
NS2  CL1  C22   SING  N  N  17  
NS2  C22  C23   DOUB  Y  N  18  
NS2  C08  C07   SING  Y  N  19  
NS2  C07  C09   SING  N  N  20  
NS2  C19  N18   SING  Y  N  21  
NS2  C19  C24   DOUB  Y  N  22  
NS2  N18  C17   DOUB  Y  N  23  
NS2  C23  C24   SING  Y  N  24  
NS2  C23  C26   SING  N  N  25  
NS2  C24  N25   SING  Y  N  26  
NS2  C09  O10   DOUB  N  N  27  
NS2  C09  N11   SING  N  N  28  
NS2  C16  C15   SING  N  N  29  
NS2  C17  N25   SING  Y  N  30  
NS2  C17  C15   SING  N  N  31  
NS2  N11  C15   SING  N  N  32  
NS2  N11  C12   SING  N  N  33  
NS2  C15  C14   SING  N  N  34  
NS2  C12  C13   SING  N  N  35  
NS2  C14  C13   SING  N  N  36  
NS2  C01  H013  SING  N  N  37  
NS2  C01  H011  SING  N  N  38  
NS2  C01  H012  SING  N  N  39  
NS2  C04  H041  SING  N  N  40  
NS2  C05  H051  SING  N  N  41  
NS2  C08  H081  SING  N  N  42  
NS2  C12  H121  SING  N  N  43  
NS2  C12  H122  SING  N  N  44  
NS2  C13  H131  SING  N  N  45  
NS2  C13  H132  SING  N  N  46  
NS2  C14  H141  SING  N  N  47  
NS2  C14  H142  SING  N  N  48  
NS2  C16  H162  SING  N  N  49  
NS2  C16  H161  SING  N  N  50  
NS2  C16  H163  SING  N  N  51  
NS2  C20  H201  SING  N  N  52  
NS2  C21  H211  SING  N  N  53  
NS2  C26  H261  SING  N  N  54  
NS2  C26  H263  SING  N  N  55  
NS2  C26  H262  SING  N  N  56  
NS2  C30  H301  SING  N  N  57  
NS2  C31  H311  SING  N  N  58  
NS2  N25  H251  SING  N  N  59  
#   #
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
NS2  InChI             InChI                 1.03   "InChI=1S/C23H23ClN6O2/c1-14-17(24)6-7-18-20(14)28-22(27-18)23(2)9-4-12-29(23)21(31)16-13-15(32-3)5-8-19(16)30-25-10-11-26-30/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,27,28)/t23-/m0/s1"  
NS2  InChIKey          InChI                 1.03   NBGABHGMJVIVBW-QHCPKHFHSA-N  
NS2  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(n2nccn2)c(c1)C(=O)N3CCC[C@@]3(C)c4[nH]c5c(C)c(Cl)ccc5n4"  
NS2  SMILES            CACTVS                3.385  "COc1ccc(n2nccn2)c(c1)C(=O)N3CCC[C]3(C)c4[nH]c5c(C)c(Cl)ccc5n4"  
NS2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(ccc2c1[nH]c(n2)[C@@]3(CCCN3C(=O)c4cc(ccc4n5nccn5)OC)C)Cl"  
NS2  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(ccc2c1[nH]c(n2)C3(CCCN3C(=O)c4cc(ccc4n5nccn5)OC)C)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          NS2
_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~{S})-2-(6-chloranyl-7-methyl-1~{H}-benzimidazol-2-yl)-2-methyl-pyrrolidin-1-yl]-[5-methoxy-2-(1,2,3-triazol-2-yl)phenyl]methanone"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NS2  "Create component"  2019-12-12  PDBE  
NS2  "Initial release"   2020-01-01  RCSB  
##
