data_AG4
#

_chem_comp.id                                   AG4
_chem_comp.name                                 "N-(3-methoxypropyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H19 N3 O4 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2008-11-11
_chem_comp.pdbx_modified_date                   2012-01-05
_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                       381.470
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    AG4
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  Y
_chem_comp.pdbx_model_coordinates_db_code       3F7U
_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
AG4  O14   O14   O  0  1  N  N  N  69.172  72.836   98.524  ?  ?  ?  O14   AG4   1  
AG4  C1    C1    C  0  1  N  N  N  68.376  72.223   99.247  ?  ?  ?  C1    AG4   2  
AG4  N15   N15   N  0  1  N  N  N  68.442  70.907   99.412  ?  ?  ?  N15   AG4   3  
AG4  C16   C16   C  0  1  N  N  N  69.306  70.097   98.537  ?  ?  ?  C16   AG4   4  
AG4  C17   C17   C  0  1  N  N  N  68.652  69.405   97.313  ?  ?  ?  C17   AG4   5  
AG4  C19   C19   C  0  1  N  N  N  67.873  70.296   96.316  ?  ?  ?  C19   AG4   6  
AG4  O18   O18   O  0  1  N  N  N  68.796  71.115   95.560  ?  ?  ?  O18   AG4   7  
AG4  C20   C20   C  0  1  N  N  N  68.437  72.499   95.437  ?  ?  ?  C20   AG4   8  
AG4  C6    C6    C  0  1  Y  N  N  67.227  73.006   99.804  ?  ?  ?  C6    AG4   9  
AG4  C7    C7    C  0  1  Y  N  N  65.955  72.573   99.439  ?  ?  ?  C7    AG4  10  
AG4  C5    C5    C  0  1  Y  N  N  67.438  74.165  100.587  ?  ?  ?  C5    AG4  11  
AG4  N4    N4    N  0  1  Y  N  N  66.368  74.883  101.030  ?  ?  ?  N4    AG4  12  
AG4  C3    C3    C  0  1  Y  N  N  65.122  74.488  100.690  ?  ?  ?  C3    AG4  13  
AG4  C2    C2    C  0  1  Y  N  N  64.888  73.338   99.886  ?  ?  ?  C2    AG4  14  
AG4  S8    S8    S  0  1  N  N  N  63.371  72.949   99.574  ?  ?  ?  S8    AG4  15  
AG4  O12   O12   O  0  1  N  N  N  62.731  74.171   98.876  ?  ?  ?  O12   AG4  16  
AG4  O11   O11   O  0  1  N  N  N  62.748  72.687  100.949  ?  ?  ?  O11   AG4  17  
AG4  N9    N9    N  0  1  N  N  N  63.249  71.615   98.563  ?  ?  ?  N9    AG4  18  
AG4  S10   S10   S  0  1  N  N  N  69.045  74.618  100.980  ?  ?  ?  S10   AG4  19  
AG4  C13   C13   C  0  1  Y  N  N  68.990  75.968  102.027  ?  ?  ?  C13   AG4  20  
AG4  C21   C21   C  0  1  Y  N  N  68.792  75.790  103.410  ?  ?  ?  C21   AG4  21  
AG4  C22   C22   C  0  1  Y  N  N  68.765  76.880  104.274  ?  ?  ?  C22   AG4  22  
AG4  C23   C23   C  0  1  Y  N  N  68.950  78.164  103.762  ?  ?  ?  C23   AG4  23  
AG4  C24   C24   C  0  1  Y  N  N  69.179  78.348  102.393  ?  ?  ?  C24   AG4  24  
AG4  C25   C25   C  0  1  Y  N  N  69.207  77.249  101.522  ?  ?  ?  C25   AG4  25  
AG4  HN15  HN15  H  0  0  N  N  N  67.905  70.466  100.131  ?  ?  ?  HN15  AG4  26  
AG4  H16   H16   H  0  1  N  N  N  70.081  70.771   98.144  ?  ?  ?  H16   AG4  27  
AG4  H16A  H16A  H  0  0  N  N  N  69.656  69.271   99.174  ?  ?  ?  H16A  AG4  28  
AG4  H17   H17   H  0  1  N  N  N  69.464  68.927   96.746  ?  ?  ?  H17   AG4  29  
AG4  H17A  H17A  H  0  0  N  N  N  67.896  68.729   97.740  ?  ?  ?  H17A  AG4  30  
AG4  H19   H19   H  0  1  N  N  N  67.304  69.657   95.625  ?  ?  ?  H19   AG4  31  
AG4  H19A  H19A  H  0  0  N  N  N  67.185  70.948   96.874  ?  ?  ?  H19A  AG4  32  
AG4  H20   H20   H  0  1  N  N  N  68.345  72.945   96.438  ?  ?  ?  H20   AG4  33  
AG4  H20A  H20A  H  0  0  N  N  N  69.215  73.030   94.869  ?  ?  ?  H20A  AG4  34  
AG4  H20B  H20B  H  0  0  N  N  N  67.476  72.583   94.909  ?  ?  ?  H20B  AG4  35  
AG4  H7    H7    H  0  1  N  N  N  65.807  71.687   98.839  ?  ?  ?  H7    AG4  36  
AG4  H3    H3    H  0  1  N  N  N  64.277  75.063  101.039  ?  ?  ?  H3    AG4  37  
AG4  HN9   HN9   H  0  1  N  N  N  63.225  71.919   97.611  ?  ?  ?  HN9   AG4  38  
AG4  HN9A  HN9A  H  0  0  N  N  N  64.039  71.018   98.702  ?  ?  ?  HN9A  AG4  39  
AG4  H21   H21   H  0  1  N  N  N  68.659  74.794  103.805  ?  ?  ?  H21   AG4  40  
AG4  H22   H22   H  0  1  N  N  N  68.602  76.733  105.332  ?  ?  ?  H22   AG4  41  
AG4  H23   H23   H  0  1  N  N  N  68.917  79.018  104.423  ?  ?  ?  H23   AG4  42  
AG4  H24   H24   H  0  1  N  N  N  69.335  79.344  102.005  ?  ?  ?  H24   AG4  43  
AG4  H25   H25   H  0  1  N  N  N  69.395  77.394  100.468  ?  ?  ?  H25   AG4  44  
#   #
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
AG4  O14  C1    DOUB  N  N   1  
AG4  C1   N15   SING  N  N   2  
AG4  C1   C6    SING  N  N   3  
AG4  N15  C16   SING  N  N   4  
AG4  C16  C17   SING  N  N   5  
AG4  C17  C19   SING  N  N   6  
AG4  C19  O18   SING  N  N   7  
AG4  O18  C20   SING  N  N   8  
AG4  C6   C7    DOUB  Y  N   9  
AG4  C6   C5    SING  Y  N  10  
AG4  C7   C2    SING  Y  N  11  
AG4  C5   N4    DOUB  Y  N  12  
AG4  C5   S10   SING  N  N  13  
AG4  N4   C3    SING  Y  N  14  
AG4  C3   C2    DOUB  Y  N  15  
AG4  C2   S8    SING  N  N  16  
AG4  S8   O12   DOUB  N  N  17  
AG4  S8   O11   DOUB  N  N  18  
AG4  S8   N9    SING  N  N  19  
AG4  S10  C13   SING  N  N  20  
AG4  C13  C21   DOUB  Y  N  21  
AG4  C13  C25   SING  Y  N  22  
AG4  C21  C22   SING  Y  N  23  
AG4  C22  C23   DOUB  Y  N  24  
AG4  C23  C24   SING  Y  N  25  
AG4  C24  C25   DOUB  Y  N  26  
AG4  N15  HN15  SING  N  N  27  
AG4  C16  H16   SING  N  N  28  
AG4  C16  H16A  SING  N  N  29  
AG4  C17  H17   SING  N  N  30  
AG4  C17  H17A  SING  N  N  31  
AG4  C19  H19   SING  N  N  32  
AG4  C19  H19A  SING  N  N  33  
AG4  C20  H20   SING  N  N  34  
AG4  C20  H20A  SING  N  N  35  
AG4  C20  H20B  SING  N  N  36  
AG4  C7   H7    SING  N  N  37  
AG4  C3   H3    SING  N  N  38  
AG4  N9   HN9   SING  N  N  39  
AG4  N9   HN9A  SING  N  N  40  
AG4  C21  H21   SING  N  N  41  
AG4  C22  H22   SING  N  N  42  
AG4  C23  H23   SING  N  N  43  
AG4  C24  H24   SING  N  N  44  
AG4  C25  H25   SING  N  N  45  
#   #
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
AG4  InChI             InChI                 1.03   "InChI=1S/C16H19N3O4S2/c1-23-9-5-8-18-15(20)14-10-13(25(17,21)22)11-19-16(14)24-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,18,20)(H2,17,21,22)"  
AG4  InChIKey          InChI                 1.03   YFGZGDDAWQULRR-UHFFFAOYSA-N  
AG4  SMILES_CANONICAL  CACTVS                3.385  "COCCCNC(=O)c1cc(cnc1Sc2ccccc2)[S](N)(=O)=O"  
AG4  SMILES            CACTVS                3.385  "COCCCNC(=O)c1cc(cnc1Sc2ccccc2)[S](N)(=O)=O"  
AG4  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.5  "COCCCNC(=O)c1cc(cnc1Sc2ccccc2)S(=O)(=O)N"  
AG4  SMILES            "OpenEye OEToolkits"  1.7.5  "COCCCNC(=O)c1cc(cnc1Sc2ccccc2)S(=O)(=O)N"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
AG4  "Create component"   2008-11-11  RCSB  
AG4  "Modify descriptor"  2011-06-04  RCSB  
AG4  "Modify descriptor"  2012-01-05  RCSB  
##
