data_FWY
#

_chem_comp.id                                   FWY
_chem_comp.name                                 "hydroxy(3-{4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carbonyl}phenyl)oxoammonium"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H19 N4 O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   1
_chem_comp.pdbx_initial_date                    2018-04-23
_chem_comp.pdbx_modified_date                   2019-04-26
_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                       427.454
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FWY
_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       6D4R
_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
FWY  C10  C1   C  0  1  N  N  N  12.843  -44.055   3.389   2.730   1.478  -1.297  C10  FWY   1  
FWY  N12  N1   N  0  1  N  N  N  13.536  -43.534   4.578   1.484   1.153  -0.897  N12  FWY   2  
FWY  C13  C2   C  0  1  N  N  N  12.938  -42.522   5.364   0.312   1.799  -1.503  C13  FWY   3  
FWY  C17  C3   C  0  1  N  N  N  14.823  -43.990   5.016   1.275   0.141   0.148  C17  FWY   4  
FWY  C21  C4   C  0  1  Y  N  N  16.955  -39.339   5.005  -2.888  -0.189   0.023  C21  FWY   5  
FWY  C22  C5   C  0  1  Y  N  N  18.058  -39.580   4.042  -4.254  -0.506   0.000  C22  FWY   6  
FWY  C24  C6   C  0  1  Y  N  N  19.792  -40.982   3.024  -6.492  -0.250   0.773  C24  FWY   7  
FWY  C26  C7   C  0  1  Y  N  N  19.512  -38.763   2.258  -6.102  -1.783  -0.919  C26  FWY   8  
FWY  C28  C8   C  0  1  Y  N  N  17.824  -37.337   3.215  -3.825  -2.114  -1.779  C28  FWY   9  
FWY  O01  O1   O  0  1  N  N  N  14.035  -46.245  -2.199   6.080  -2.846   1.065  O01  FWY  10  
FWY  N02  N2   N  1  1  N  N  N  13.840  -45.362  -1.168   5.109  -2.366   0.509  N02  FWY  11  
FWY  O03  O2   O  0  1  N  N  N  13.524  -44.198  -1.411   4.182  -3.082   0.174  O03  FWY  12  
FWY  C04  C9   C  0  1  Y  N  N  13.952  -45.762   0.168   5.059  -1.044   0.265  C04  FWY  13  
FWY  C05  C10  C  0  1  Y  N  N  14.539  -46.970   0.583   6.127  -0.214   0.650  C05  FWY  14  
FWY  C06  C11  C  0  1  Y  N  N  14.585  -47.248   1.948   6.073   1.140   0.398  C06  FWY  15  
FWY  C07  C12  C  0  1  Y  N  N  14.035  -46.319   2.907   4.974   1.691  -0.233  C07  FWY  16  
FWY  C08  C13  C  0  1  Y  N  N  13.467  -45.146   2.473   3.902   0.881  -0.623  C08  FWY  17  
FWY  C09  C14  C  0  1  Y  N  N  13.426  -44.862   1.091   3.944  -0.488  -0.381  C09  FWY  18  
FWY  O11  O3   O  0  1  N  N  N  11.767  -43.597   3.096   2.889   2.258  -2.215  O11  FWY  19  
FWY  C14  C15  C  0  1  N  N  N  13.950  -41.552   5.949  -0.535   2.422  -0.387  C14  FWY  20  
FWY  N15  N3   N  0  1  N  N  N  15.296  -41.572   5.347  -0.745   1.415   0.663  N15  FWY  21  
FWY  C16  C16  C  0  1  N  N  N  15.846  -42.870   5.009   0.430   0.761   1.268  C16  FWY  22  
FWY  S18  S1   S  0  1  N  N  N  16.400  -40.562   6.118  -2.275   1.015   1.154  S18  FWY  23  
FWY  O19  O4   O  0  1  N  N  N  17.457  -41.345   6.703  -3.071   2.178   0.973  O19  FWY  24  
FWY  O20  O5   O  0  1  N  N  N  15.775  -39.964   7.245  -2.135   0.355   2.405  O20  FWY  25  
FWY  C23  C17  C  0  1  Y  N  N  18.743  -40.820   3.944  -5.182   0.113   0.857  C23  FWY  26  
FWY  N25  N4   N  0  1  Y  N  N  20.161  -39.961   2.201  -6.911  -1.166  -0.090  N25  FWY  27  
FWY  C27  C18  C  0  1  Y  N  N  18.451  -38.561   3.186  -4.731  -1.482  -0.913  C27  FWY  28  
FWY  C29  C19  C  0  1  Y  N  N  16.749  -37.107   4.146  -2.506  -1.777  -1.734  C29  FWY  29  
FWY  C30  C20  C  0  1  Y  N  N  16.339  -38.141   5.029  -2.038  -0.823  -0.833  C30  FWY  30  
FWY  H1   H1   H  0  1  N  N  N  12.235  -41.958   4.734   0.638   2.577  -2.193  H1   FWY  31  
FWY  H2   H2   H  0  1  N  N  N  12.389  -42.998   6.190  -0.279   1.056  -2.039  H2   FWY  32  
FWY  H3   H3   H  0  1  N  N  N  14.733  -44.384   6.039   0.751  -0.717  -0.273  H3   FWY  33  
FWY  H4   H4   H  0  1  N  N  N  15.166  -44.790   4.344   2.238  -0.178   0.547  H4   FWY  34  
FWY  H5   H5   H  0  1  N  N  N  20.312  -41.927   2.968  -7.210   0.221   1.428  H5   FWY  35  
FWY  H6   H6   H  0  1  N  N  N  19.805  -37.962   1.595  -6.491  -2.522  -1.604  H6   FWY  36  
FWY  H7   H7   H  0  1  N  N  N  18.136  -36.552   2.543  -4.173  -2.856  -2.483  H7   FWY  37  
FWY  H8   H8   H  0  1  N  N  N  14.944  -47.665  -0.138   6.989  -0.638   1.143  H8   FWY  38  
FWY  H9   H9   H  0  1  N  N  N  15.036  -48.167   2.292   6.895   1.774   0.697  H9   FWY  39  
FWY  H10  H10  H  0  1  N  N  N  14.070  -46.546   3.962   4.941   2.754  -0.425  H10  FWY  40  
FWY  H11  H11  H  0  1  N  N  N  12.983  -43.939   0.747   3.121  -1.118  -0.684  H11  FWY  41  
FWY  H12  H12  H  0  1  N  N  N  14.058  -41.784   7.019  -0.013   3.283   0.032  H12  FWY  42  
FWY  H13  H13  H  0  1  N  N  N  13.546  -40.535   5.833  -1.497   2.739  -0.790  H13  FWY  43  
FWY  H14  H14  H  0  1  N  N  N  16.632  -43.114   5.739   0.103  -0.020   1.955  H14  FWY  44  
FWY  H15  H15  H  0  1  N  N  N  16.286  -42.809   4.003   1.022   1.501   1.806  H15  FWY  45  
FWY  H16  H16  H  0  1  N  N  N  18.456  -41.644   4.581  -4.862   0.861   1.568  H16  FWY  46  
FWY  H17  H17  H  0  1  N  N  N  16.254  -36.147   4.173  -1.812  -2.258  -2.407  H17  FWY  47  
FWY  H18  H18  H  0  1  N  N  N  15.530  -37.966   5.723  -0.986  -0.582  -0.812  H18  FWY  48  
FWY  H19  H19  H  0  1  N  N  N  13.888  -45.803  -3.027   6.070  -3.801   1.219  H19  FWY  49  
#   #
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
FWY  O01  N02  SING  N  N   1  
FWY  O03  N02  DOUB  N  N   2  
FWY  N02  C04  SING  N  N   3  
FWY  C04  C05  DOUB  Y  N   4  
FWY  C04  C09  SING  Y  N   5  
FWY  C05  C06  SING  Y  N   6  
FWY  C09  C08  DOUB  Y  N   7  
FWY  C06  C07  DOUB  Y  N   8  
FWY  N25  C26  DOUB  Y  N   9  
FWY  N25  C24  SING  Y  N  10  
FWY  C26  C27  SING  Y  N  11  
FWY  C08  C07  SING  Y  N  12  
FWY  C08  C10  SING  N  N  13  
FWY  C24  C23  DOUB  Y  N  14  
FWY  O11  C10  DOUB  N  N  15  
FWY  C27  C28  DOUB  Y  N  16  
FWY  C27  C22  SING  Y  N  17  
FWY  C28  C29  SING  Y  N  18  
FWY  C10  N12  SING  N  N  19  
FWY  C23  C22  SING  Y  N  20  
FWY  C22  C21  DOUB  Y  N  21  
FWY  C29  C30  DOUB  Y  N  22  
FWY  N12  C17  SING  N  N  23  
FWY  N12  C13  SING  N  N  24  
FWY  C21  C30  SING  Y  N  25  
FWY  C21  S18  SING  N  N  26  
FWY  C16  C17  SING  N  N  27  
FWY  C16  N15  SING  N  N  28  
FWY  N15  C14  SING  N  N  29  
FWY  N15  S18  SING  N  N  30  
FWY  C13  C14  SING  N  N  31  
FWY  S18  O19  DOUB  N  N  32  
FWY  S18  O20  DOUB  N  N  33  
FWY  C13  H1   SING  N  N  34  
FWY  C13  H2   SING  N  N  35  
FWY  C17  H3   SING  N  N  36  
FWY  C17  H4   SING  N  N  37  
FWY  C24  H5   SING  N  N  38  
FWY  C26  H6   SING  N  N  39  
FWY  C28  H7   SING  N  N  40  
FWY  C05  H8   SING  N  N  41  
FWY  C06  H9   SING  N  N  42  
FWY  C07  H10  SING  N  N  43  
FWY  C09  H11  SING  N  N  44  
FWY  C14  H12  SING  N  N  45  
FWY  C14  H13  SING  N  N  46  
FWY  C16  H14  SING  N  N  47  
FWY  C16  H15  SING  N  N  48  
FWY  C23  H16  SING  N  N  49  
FWY  C29  H17  SING  N  N  50  
FWY  C30  H18  SING  N  N  51  
FWY  O01  H19  SING  N  N  52  
#   #
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
FWY  SMILES            ACDLabs               12.01  "C(N1CCN(CC1)S(c2cccc3c2ccnc3)(=O)=O)(c4cccc([N+](O)=O)c4)=O"  
FWY  InChI             InChI                 1.03   "InChI=1S/C20H19N4O5S/c25-20(15-3-1-5-17(13-15)24(26)27)22-9-11-23(12-10-22)30(28,29)19-6-2-4-16-14-21-8-7-18(16)19/h1-8,13-14H,9-12H2,(H,26,27)/q+1"  
FWY  InChIKey          InChI                 1.03   JQYQEKDPLZLZII-UHFFFAOYSA-N  
FWY  SMILES_CANONICAL  CACTVS                3.385  "O[N+](=O)c1cccc(c1)C(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34"  
FWY  SMILES            CACTVS                3.385  "O[N+](=O)c1cccc(c1)C(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34"  
FWY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(cc(c1)[N+](=O)O)C(=O)N2CCN(CC2)S(=O)(=O)c3cccc4c3ccnc4"  
FWY  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(cc(c1)[N+](=O)O)C(=O)N2CCN(CC2)S(=O)(=O)c3cccc4c3ccnc4"  
#   #
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
FWY  "SYSTEMATIC NAME"  ACDLabs               12.01  "hydroxy(3-{4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carbonyl}phenyl)oxoammonium"  
FWY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "[3-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)carbonylphenyl]-oxidanyl-oxidanylidene-azanium"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
FWY  "Create component"  2018-04-23  RCSB  
FWY  "Initial release"   2019-05-01  RCSB  
##
