data_9NW
#

_chem_comp.id                                   9NW
_chem_comp.name                                 "2,5-bis(chloranyl)-~{N}-[[5-[(cyclohexylamino)methyl]-2~{H}-1,2,3-triazol-4-yl]methyl]benzenesulfonamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H21 Cl2 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                    2017-06-13
_chem_comp.pdbx_modified_date                   2020-07-17
_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                       418.341
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    9NW
_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       5O8J
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
9NW  C10   C1   C   0  1  Y  N  N   8.361  47.549  21.647  -1.031  -2.569  -0.169  C10   9NW   1  
9NW  N12   N1   N   0  1  Y  N  N   9.534  49.196  20.874  -1.859  -4.328  -0.999  N12   9NW   2  
9NW  C20   C2   C   0  1  Y  N  N   6.016  47.600  18.955   2.780  -0.159   1.237  C20   9NW   3  
9NW  C21   C3   C   0  1  Y  N  N   5.952  45.080  19.408   3.645   0.935  -0.710  C21   9NW   4  
9NW  C22   C4   C   0  1  Y  N  N   6.610  44.956  18.110   4.935   0.658  -0.293  C22   9NW   5  
9NW  C24   C5   C   0  1  Y  N  N   6.688  47.482  17.650   4.070  -0.441   1.652  C24   9NW   6  
9NW  C01   C6   C   0  1  N  N  N  11.029  42.445  17.537  -4.312   2.865   1.228  C01   9NW   7  
9NW  C02   C7   C   0  1  N  N  N  11.953  41.483  18.260  -5.151   3.493   0.113  C02   9NW   8  
9NW  C03   C8   C   0  1  N  N  N  11.659  41.413  19.753  -6.076   2.432  -0.488  C03   9NW   9  
9NW  C04   C9   C   0  1  N  N  N  11.615  42.803  20.368  -5.236   1.290  -1.063  C04   9NW  10  
9NW  C05   C10  C   0  1  N  N  N  10.611  43.696  19.654  -4.396   0.662   0.052  C05   9NW  11  
9NW  C06   C11  C   0  1  N  N  N  10.898  43.825  18.167  -3.472   1.723   0.653  C06   9NW  12  
9NW  N07   N2   N   0  1  N  N  N  10.548  45.009  20.316  -3.590  -0.434  -0.500  N07   9NW  13  
9NW  C08   C12  C   0  1  N  N  N   9.277  45.661  20.052  -3.248  -1.413   0.541  C08   9NW  14  
9NW  C09   C13  C   0  1  Y  N  N   9.191  47.072  20.612  -2.423  -2.520  -0.062  C09   9NW  15  
9NW  N11   N3   N   0  1  Y  N  N   9.906  48.098  20.171  -2.865  -3.637  -0.594  N11   9NW  16  
9NW  N13   N4   N   0  1  Y  N  N   8.577  48.848  21.788  -0.756  -3.712  -0.756  N13   9NW  17  
9NW  C14   C14  C   0  1  N  N  N   7.370  46.795  22.517  -0.047  -1.524   0.289  C14   9NW  18  
9NW  N15   N5   N   0  1  N  N  N   6.048  47.398  22.370   0.192  -0.570  -0.797  N15   9NW  19  
9NW  S16   S1   S   0  1  N  N  N   4.937  46.582  21.392   0.926   0.880  -0.478  S16   9NW  20  
9NW  O17   O1   O   0  1  N  N  N   3.711  47.341  21.363   1.044   1.553  -1.724  O17   9NW  21  
9NW  O18   O2   O   0  1  N  N  N   4.648  45.277  21.952   0.252   1.434   0.643  O18   9NW  22  
9NW  C19   C15  C   0  1  Y  N  N   5.660  46.444  19.812   2.569   0.527   0.054  C19   9NW  23  
9NW  C23   C16  C   0  1  Y  N  N   7.016  46.092  17.211   5.146  -0.033   0.888  C23   9NW  24  
9NW  CL25  CL1  CL  0  0  N  N  N   5.744  49.207  19.458   1.428  -0.672   2.197  CL25  9NW  25  
9NW  CL26  CL2  CL  0  0  N  N  N   6.989  43.352  17.682   6.287   1.170  -1.253  CL26  9NW  26  
9NW  H1    H1   H   0  1  N  N  N   9.902  50.117  20.745  -1.923  -5.195  -1.429  H1    9NW  27  
9NW  H2    H2   H   0  1  N  N  N   5.702  44.225  20.019   3.480   1.470  -1.634  H2    9NW  28  
9NW  H3    H3   H   0  1  N  N  N   6.929  48.346  17.048   4.235  -0.979   2.573  H3    9NW  29  
9NW  H012  H4   H   0  0  N  N  N  10.027  41.992  17.502  -3.653   3.621   1.656  H012  9NW  30  
9NW  H011  H5   H   0  0  N  N  N  11.409  42.575  16.513  -4.971   2.476   2.004  H011  9NW  31  
9NW  H022  H6   H   0  0  N  N  N  11.828  40.479  17.827  -5.749   4.306   0.523  H022  9NW  32  
9NW  H021  H7   H   0  0  N  N  N  12.992  41.816  18.119  -4.491   3.882  -0.663  H021  9NW  33  
9NW  H032  H8   H   0  0  N  N  N  10.687  40.922  19.905  -6.735   2.043   0.288  H032  9NW  34  
9NW  H031  H9   H   0  0  N  N  N  12.447  40.826  20.247  -6.673   2.879  -1.282  H031  9NW  35  
9NW  H042  H10  H   0  0  N  N  N  12.614  43.258  20.295  -5.894   0.534  -1.491  H042  9NW  36  
9NW  H041  H11  H   0  0  N  N  N  11.328  42.717  21.426  -4.576   1.679  -1.839  H041  9NW  37  
9NW  H051  H12  H   0  0  N  N  N   9.624  43.221  19.755  -5.056   0.274   0.828  H051  9NW  38  
9NW  H062  H13  H   0  0  N  N  N  11.837  44.380  18.025  -2.812   2.112  -0.123  H062  9NW  39  
9NW  H061  H14  H   0  0  N  N  N  10.073  44.369  17.683  -2.874   1.276   1.447  H061  9NW  40  
9NW  H4    H15  H   0  1  N  N  N  10.653  44.884  21.303  -4.064  -0.878  -1.272  H4    9NW  41  
9NW  H6    H17  H   0  1  N  N  N   9.130  45.709  18.963  -2.677  -0.921   1.328  H6    9NW  42  
9NW  H7    H18  H   0  1  N  N  N   8.476  45.058  20.504  -4.163  -1.829   0.962  H7    9NW  43  
9NW  H8    H19  H   0  1  N  N  N   7.331  45.742  22.203  -0.453  -0.997   1.153  H8    9NW  44  
9NW  H9    H20  H   0  1  N  N  N   7.686  46.852  23.569   0.891  -2.004   0.565  H9    9NW  45  
9NW  H10   H21  H   0  1  N  N  N   6.175  48.312  21.985  -0.079  -0.788  -1.702  H10   9NW  46  
9NW  H11   H22  H   0  1  N  N  N   7.528  45.909  16.278   6.153  -0.253   1.212  H11   9NW  47  
#   #
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
9NW  C23   C24   DOUB  Y  N   1  
9NW  C23   C22   SING  Y  N   2  
9NW  C01   C06   SING  N  N   3  
9NW  C01   C02   SING  N  N   4  
9NW  C24   C20   SING  Y  N   5  
9NW  CL26  C22   SING  N  N   6  
9NW  C22   C21   DOUB  Y  N   7  
9NW  C06   C05   SING  N  N   8  
9NW  C02   C03   SING  N  N   9  
9NW  C20   CL25  SING  N  N  10  
9NW  C20   C19   DOUB  Y  N  11  
9NW  C21   C19   SING  Y  N  12  
9NW  C05   N07   SING  N  N  13  
9NW  C05   C04   SING  N  N  14  
9NW  C03   C04   SING  N  N  15  
9NW  C19   S16   SING  N  N  16  
9NW  C08   N07   SING  N  N  17  
9NW  C08   C09   SING  N  N  18  
9NW  N11   C09   DOUB  Y  N  19  
9NW  N11   N12   SING  Y  N  20  
9NW  C09   C10   SING  Y  N  21  
9NW  N12   N13   SING  Y  N  22  
9NW  O17   S16   DOUB  N  N  23  
9NW  S16   O18   DOUB  N  N  24  
9NW  S16   N15   SING  N  N  25  
9NW  C10   N13   DOUB  Y  N  26  
9NW  C10   C14   SING  N  N  27  
9NW  N15   C14   SING  N  N  28  
9NW  N12   H1    SING  N  N  29  
9NW  C21   H2    SING  N  N  30  
9NW  C24   H3    SING  N  N  31  
9NW  C01   H012  SING  N  N  32  
9NW  C01   H011  SING  N  N  33  
9NW  C02   H022  SING  N  N  34  
9NW  C02   H021  SING  N  N  35  
9NW  C03   H032  SING  N  N  36  
9NW  C03   H031  SING  N  N  37  
9NW  C04   H042  SING  N  N  38  
9NW  C04   H041  SING  N  N  39  
9NW  C05   H051  SING  N  N  40  
9NW  C06   H062  SING  N  N  41  
9NW  C06   H061  SING  N  N  42  
9NW  N07   H4    SING  N  N  43  
9NW  C08   H6    SING  N  N  44  
9NW  C08   H7    SING  N  N  45  
9NW  C14   H8    SING  N  N  46  
9NW  C14   H9    SING  N  N  47  
9NW  N15   H10   SING  N  N  48  
9NW  C23   H11   SING  N  N  49  
#   #
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
9NW  InChI             InChI                 1.03   "InChI=1S/C16H21Cl2N5O2S/c17-11-6-7-13(18)16(8-11)26(24,25)20-10-15-14(21-23-22-15)9-19-12-4-2-1-3-5-12/h6-8,12,19-20H,1-5,9-10H2,(H,21,22,23)"  
9NW  InChIKey          InChI                 1.03   PCXZDLJIMDEVAZ-UHFFFAOYSA-N  
9NW  SMILES_CANONICAL  CACTVS                3.385  "Clc1ccc(Cl)c(c1)[S](=O)(=O)NCc2n[nH]nc2CNC3CCCCC3"  
9NW  SMILES            CACTVS                3.385  "Clc1ccc(Cl)c(c1)[S](=O)(=O)NCc2n[nH]nc2CNC3CCCCC3"  
9NW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(c(cc1Cl)S(=O)(=O)NCc2c(n[nH]n2)CNC3CCCCC3)Cl"  
9NW  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(c(cc1Cl)S(=O)(=O)NCc2c(n[nH]n2)CNC3CCCCC3)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          9NW
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "2,5-bis(chloranyl)-~{N}-[[5-[(cyclohexylamino)methyl]-2~{H}-1,2,3-triazol-4-yl]methyl]benzenesulfonamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
9NW  "Create component"  2017-06-13  EBI   
9NW  "Initial release"   2020-07-22  RCSB  
##
