data_9O8
#

_chem_comp.id                                   9O8
_chem_comp.name                                 "[5-(phenylsulfonylaminomethyl)-2~{H}-1,2,3-triazol-4-yl]methyl ethanoate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H14 N4 O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-06-15
_chem_comp.pdbx_modified_date                   2020-08-28
_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                       310.329
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    9O8
_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       6TMA
_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
9O8  C13   C1   C  0  1  Y  N  N  -39.688  2.271  17.928  -3.083   2.073   1.506  C13   9O8   1  
9O8  C15   C2   C  0  1  Y  N  N  -37.482  3.798  17.391  -2.977   1.066  -1.066  C15   9O8   2  
9O8  C17   C3   C  0  1  Y  N  N  -38.436  1.753  18.156  -3.357   2.896   0.430  C17   9O8   3  
9O8  C21   C4   C  0  1  N  N  N  -34.651  8.844  20.922   3.409   3.717   0.897  C21   9O8   4  
9O8  C03   C5   C  0  1  Y  N  N  -38.299  7.038  19.803   1.644  -1.666   0.400  C03   9O8   5  
9O8  C04   C6   C  0  1  Y  N  N  -37.182  6.335  20.349   2.666  -0.969  -0.248  C04   9O8   6  
9O8  C06   C7   C  0  1  N  N  N  -38.325  7.756  18.465   0.248  -1.174   0.683  C06   9O8   7  
9O8  C07   C8   C  0  1  N  N  N  -35.804  6.186  19.715   2.601   0.430  -0.803  C07   9O8   8  
9O8  C12   C9   C  0  1  Y  N  N  -38.748  4.316  17.154  -2.691   0.246   0.009  C12   9O8   9  
9O8  C14   C10  C  0  1  Y  N  N  -39.865  3.545  17.419  -2.750   0.748   1.296  C14   9O8  10  
9O8  C16   C11  C  0  1  Y  N  N  -37.321  2.517  17.898  -3.304   2.392  -0.856  C16   9O8  11  
9O8  C19   C12  C  0  1  N  N  N  -34.901  7.461  21.518   3.002   2.676  -0.114  C19   9O8  12  
9O8  N01   N1   N  0  1  Y  N  N  -38.861  6.193  21.695   3.365  -2.887   0.298  N01   9O8  13  
9O8  N02   N2   N  0  1  Y  N  N  -39.299  6.907  20.678   2.147  -2.840   0.708  N02   9O8  14  
9O8  N05   N3   N  0  1  Y  N  N  -37.601  5.847  21.514   3.697  -1.785  -0.275  N05   9O8  15  
9O8  N08   N4   N  0  1  N  N  N  -39.354  7.124  17.679  -0.629  -1.521  -0.438  N08   9O8  16  
9O8  O10   O1   O  0  1  N  N  N  -39.907  6.023  15.403  -2.577  -2.129   0.950  O10   9O8  17  
9O8  O11   O2   O  0  1  N  N  N  -37.698  6.392  15.775  -2.832  -1.802  -1.515  O11   9O8  18  
9O8  O18   O3   O  0  1  N  N  N  -34.837  6.318  20.714   3.005   1.376   0.222  O18   9O8  19  
9O8  O20   O4   O  0  1  N  N  N  -35.126  7.353  22.677   2.673   3.012  -1.227  O20   9O8  20  
9O8  S09   S1   S  0  1  N  N  N  -38.920  5.991  16.482  -2.273  -1.445  -0.258  S09   9O8  21  
9O8  H131  H1   H  0  0  N  N  N  -40.556  1.668  18.152  -3.125   2.467   2.511  H131  9O8  22  
9O8  H151  H2   H  0  0  N  N  N  -36.611  4.400  17.178  -2.935   0.672  -2.071  H151  9O8  23  
9O8  H171  H3   H  0  0  N  N  N  -38.327  0.748  18.537  -3.613   3.932   0.594  H171  9O8  24  
9O8  H211  H4   H  0  0  N  N  N  -34.721  9.603  21.715   3.344   4.707   0.446  H211  9O8  25  
9O8  H212  H5   H  0  0  N  N  N  -33.647  8.874  20.473   2.743   3.665   1.759  H212  9O8  26  
9O8  H213  H6   H  0  0  N  N  N  -35.405  9.051  20.148   4.433   3.530   1.219  H213  9O8  27  
9O8  H061  H7   H  0  0  N  N  N  -37.351  7.659  17.963  -0.125  -1.643   1.594  H061  9O8  28  
9O8  H062  H8   H  0  0  N  N  N  -38.559  8.821  18.610   0.263  -0.092   0.811  H062  9O8  29  
9O8  H072  H9   H  0  0  N  N  N  -35.718  5.195  19.244   3.272   0.513  -1.659  H072  9O8  30  
9O8  H071  H10  H  0  0  N  N  N  -35.660  6.967  18.954   1.581   0.649  -1.118  H071  9O8  31  
9O8  H141  H11  H  0  0  N  N  N  -40.857  3.930  17.232  -2.535   0.105   2.137  H141  9O8  32  
9O8  H161  H12  H  0  0  N  N  N  -36.333  2.124  18.088  -3.528   3.033  -1.697  H161  9O8  33  
9O8  H1    H13  H  0  1  N  N  N  -39.409  5.947  22.495   3.953  -3.651   0.405  H1    9O8  34  
9O8  H081  H14  H  0  0  N  N  N  -39.858  7.855  17.219  -0.246  -1.795  -1.286  H081  9O8  35  
#   #
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
9O8  O10  S09   DOUB  N  N   1  
9O8  O11  S09   DOUB  N  N   2  
9O8  S09  C12   SING  N  N   3  
9O8  S09  N08   SING  N  N   4  
9O8  C12  C15   DOUB  Y  N   5  
9O8  C12  C14   SING  Y  N   6  
9O8  C15  C16   SING  Y  N   7  
9O8  C14  C13   DOUB  Y  N   8  
9O8  N08  C06   SING  N  N   9  
9O8  C16  C17   DOUB  Y  N  10  
9O8  C13  C17   SING  Y  N  11  
9O8  C06  C03   SING  N  N  12  
9O8  C07  C04   SING  N  N  13  
9O8  C07  O18   SING  N  N  14  
9O8  C03  C04   SING  Y  N  15  
9O8  C03  N02   DOUB  Y  N  16  
9O8  C04  N05   DOUB  Y  N  17  
9O8  N02  N01   SING  Y  N  18  
9O8  O18  C19   SING  N  N  19  
9O8  C21  C19   SING  N  N  20  
9O8  N05  N01   SING  Y  N  21  
9O8  C19  O20   DOUB  N  N  22  
9O8  C13  H131  SING  N  N  23  
9O8  C15  H151  SING  N  N  24  
9O8  C17  H171  SING  N  N  25  
9O8  C21  H211  SING  N  N  26  
9O8  C21  H212  SING  N  N  27  
9O8  C21  H213  SING  N  N  28  
9O8  C06  H061  SING  N  N  29  
9O8  C06  H062  SING  N  N  30  
9O8  C07  H072  SING  N  N  31  
9O8  C07  H071  SING  N  N  32  
9O8  C14  H141  SING  N  N  33  
9O8  C16  H161  SING  N  N  34  
9O8  N01  H1    SING  N  N  35  
9O8  N08  H081  SING  N  N  36  
#   #
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
9O8  InChI             InChI                 1.03   "InChI=1S/C12H14N4O4S/c1-9(17)20-8-12-11(14-16-15-12)7-13-21(18,19)10-5-3-2-4-6-10/h2-6,13H,7-8H2,1H3,(H,14,15,16)"  
9O8  InChIKey          InChI                 1.03   GXBLONJHQVMAJA-UHFFFAOYSA-N  
9O8  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)OCc1n[nH]nc1CN[S](=O)(=O)c2ccccc2"  
9O8  SMILES            CACTVS                3.385  "CC(=O)OCc1n[nH]nc1CN[S](=O)(=O)c2ccccc2"  
9O8  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(=O)OCc1c(n[nH]n1)CNS(=O)(=O)c2ccccc2"  
9O8  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=O)OCc1c(n[nH]n1)CNS(=O)(=O)c2ccccc2"  
#
_pdbx_chem_comp_identifier.comp_id          9O8
_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       "[5-(phenylsulfonylaminomethyl)-2~{H}-1,2,3-triazol-4-yl]methyl ethanoate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
9O8  "Create component"  2017-06-15  RCSB  
9O8  "Initial release"   2020-09-02  RCSB  
##
