data_AJI
#

_chem_comp.id                                   AJI
_chem_comp.name                                 "3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H15 F N6 O S3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "3-[(4-fluorophenyl)thio]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]pyridine-2-carboxamide"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-03-24
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       458.555
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    AJI
_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       3A0I
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
AJI  C1    C1    C  0  1  N  N  N  36.387  19.200  57.302   5.898   4.048   0.112  C1    AJI   1  
AJI  C2    C2    C  0  1  N  N  N  41.248  10.606  63.420   3.755  -5.526   0.051  C2    AJI   2  
AJI  C3    C3    C  0  1  Y  N  N  41.878  16.801  68.517  -5.979   0.225   1.288  C3    AJI   3  
AJI  C4    C4    C  0  1  Y  N  N  43.239  17.855  66.832  -6.160   0.302  -1.104  C4    AJI   4  
AJI  C5    C5    C  0  1  Y  N  N  40.782  16.855  67.662  -4.665   0.641   1.204  C5    AJI   5  
AJI  C6    C6    C  0  1  Y  N  N  42.143  17.917  65.999  -4.846   0.719  -1.193  C6    AJI   6  
AJI  C7    C7    C  0  1  Y  N  N  41.098  15.263  64.447  -2.192  -1.319  -0.139  C7    AJI   7  
AJI  C8    C8    C  0  1  Y  N  N  41.461  14.260  63.543  -1.456  -2.473  -0.115  C8    AJI   8  
AJI  C9    C9    C  0  1  Y  N  N  35.844  19.394  59.776   3.496   4.720   0.038  C9    AJI   9  
AJI  C10   C10   C  0  1  Y  N  N  43.498  10.362  62.485   4.718  -3.180   0.080  C10   AJI  10  
AJI  C11   C11   C  0  1  Y  N  N  36.583  18.899  58.737   4.419   3.757   0.066  C11   AJI  11  
AJI  C12   C12   C  0  1  Y  N  N  43.095  17.315  68.091  -6.727   0.055   0.135  C12   AJI  12  
AJI  C13   C13   C  0  1  Y  N  N  40.934  17.412  66.407  -4.094   0.890  -0.038  C13   AJI  13  
AJI  C14   C14   C  0  1  Y  N  N  40.100  16.184  64.185  -1.518  -0.094  -0.118  C14   AJI  14  
AJI  C15   C15   C  0  1  Y  N  N  40.796  14.192  62.344  -0.062  -2.401  -0.071  C15   AJI  15  
AJI  C16   C16   C  0  1  Y  N  N  39.533  16.024  62.954  -0.119  -0.089  -0.074  C16   AJI  16  
AJI  C17   C17   C  0  1  Y  N  N  37.639  17.852  60.378   2.644   2.410   0.011  C17   AJI  17  
AJI  C18   C18   C  0  1  Y  N  N  42.276  11.913  61.524   2.545  -3.299   0.011  C18   AJI  18  
AJI  C19   C19   C  0  1  N  N  N  38.533  16.961  62.482   0.610   1.194  -0.052  C19   AJI  19  
AJI  N20   N20   N  0  1  Y  N  N  44.231  10.905  61.526   4.211  -1.980   0.063  N20   AJI  20  
AJI  N21   N21   N  0  1  Y  N  N  37.584  18.036  59.089   3.934   2.530   0.051  N21   AJI  21  
AJI  N22   N22   N  0  1  Y  N  N  39.855  15.084  62.051   0.558  -1.236  -0.053  N22   AJI  22  
AJI  N23   N23   N  0  1  Y  N  N  43.434  11.866  60.933   2.928  -2.044   0.022  N23   AJI  23  
AJI  N24   N24   N  0  1  N  N  N  38.527  17.030  61.086   1.957   1.202  -0.010  N24   AJI  24  
AJI  N25   N25   N  0  1  Y  N  N  42.285  10.930  62.514   3.675  -4.063   0.047  N25   AJI  25  
AJI  O26   O26   O  0  1  N  N  N  37.970  17.682  63.285  -0.004   2.243  -0.072  O26   AJI  26  
AJI  F27   F27   F  0  1  N  N  N  44.225  17.268  68.905  -8.012  -0.352   0.220  F27   AJI  27  
AJI  S28   S28   S  0  1  Y  N  N  36.483  18.763  61.227   1.910   3.954  -0.012  S28   AJI  28  
AJI  S29   S29   S  0  1  N  N  N  39.587  17.482  65.320  -2.417   1.421  -0.148  S29   AJI  29  
AJI  S30   S30   S  0  1  N  N  N  40.990  13.016  61.019   0.884  -3.887  -0.040  S30   AJI  30  
AJI  H1    H1    H  0  1  N  N  N  36.338  20.290  57.159   6.222   4.118   1.150  H1    AJI  31  
AJI  H1A   H1A   H  0  1  N  N  N  37.229  18.791  56.724   6.441   3.245  -0.385  H1A   AJI  32  
AJI  H1B   H1B   H  0  1  N  N  N  35.448  18.743  56.957   6.098   4.991  -0.396  H1B   AJI  33  
AJI  H2    H2    H  0  1  N  N  N  41.661  10.522  64.436   3.741  -5.888   1.079  H2    AJI  34  
AJI  H2A   H2A   H  0  1  N  N  N  40.483  11.396  63.400   2.903  -5.938  -0.490  H2A   AJI  35  
AJI  H2B   H2B   H  0  1  N  N  N  40.793   9.648  63.129   4.679  -5.841  -0.433  H2B   AJI  36  
AJI  H3    H3    H  0  1  N  N  N  41.783  16.364  69.500  -6.422   0.028   2.253  H3    AJI  37  
AJI  H4    H4    H  0  1  N  N  N  44.198  18.225  66.502  -6.746   0.169  -2.001  H4    AJI  38  
AJI  H5    H5    H  0  1  N  N  N  39.824  16.466  67.975  -4.082   0.774   2.104  H5    AJI  39  
AJI  H6    H6    H  0  1  N  N  N  42.236  18.365  65.021  -4.405   0.911  -2.159  H6    AJI  40  
AJI  H7    H7    H  0  1  N  N  N  41.620  15.321  65.391  -3.270  -1.354  -0.177  H7    AJI  41  
AJI  H8    H8    H  0  1  N  N  N  42.245  13.556  63.782  -1.950  -3.433  -0.130  H8    AJI  42  
AJI  H9    H9    H  0  1  N  N  N  35.003  20.067  59.693   3.687   5.783   0.048  H9    AJI  43  
AJI  H10   H10   H  0  1  N  N  N  43.829   9.576  63.147   5.768  -3.431   0.109  H10   AJI  44  
AJI  HN24  HN24  H  0  0  N  N  N  39.180  16.473  60.573   2.448   0.366   0.006  HN24  AJI  45  
#   #
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
AJI  C1   C11   SING  N  N   1  
AJI  C2   N25   SING  N  N   2  
AJI  C3   C5    DOUB  Y  N   3  
AJI  C3   C12   SING  Y  N   4  
AJI  C4   C6    SING  Y  N   5  
AJI  C4   C12   DOUB  Y  N   6  
AJI  C5   C13   SING  Y  N   7  
AJI  C6   C13   DOUB  Y  N   8  
AJI  C7   C8    DOUB  Y  N   9  
AJI  C7   C14   SING  Y  N  10  
AJI  C8   C15   SING  Y  N  11  
AJI  C9   C11   DOUB  Y  N  12  
AJI  C9   S28   SING  Y  N  13  
AJI  C10  N20   DOUB  Y  N  14  
AJI  C10  N25   SING  Y  N  15  
AJI  C11  N21   SING  Y  N  16  
AJI  C12  F27   SING  N  N  17  
AJI  C13  S29   SING  N  N  18  
AJI  C14  C16   DOUB  Y  N  19  
AJI  C14  S29   SING  N  N  20  
AJI  C15  N22   DOUB  Y  N  21  
AJI  C15  S30   SING  N  N  22  
AJI  C16  C19   SING  N  N  23  
AJI  C16  N22   SING  Y  N  24  
AJI  C17  N21   DOUB  Y  N  25  
AJI  C17  N24   SING  N  N  26  
AJI  C17  S28   SING  Y  N  27  
AJI  C18  N23   DOUB  Y  N  28  
AJI  C18  N25   SING  Y  N  29  
AJI  C18  S30   SING  N  N  30  
AJI  C19  N24   SING  N  N  31  
AJI  C19  O26   DOUB  N  N  32  
AJI  N20  N23   SING  Y  N  33  
AJI  C1   H1    SING  N  N  34  
AJI  C1   H1A   SING  N  N  35  
AJI  C1   H1B   SING  N  N  36  
AJI  C2   H2    SING  N  N  37  
AJI  C2   H2A   SING  N  N  38  
AJI  C2   H2B   SING  N  N  39  
AJI  C3   H3    SING  N  N  40  
AJI  C4   H4    SING  N  N  41  
AJI  C5   H5    SING  N  N  42  
AJI  C6   H6    SING  N  N  43  
AJI  C7   H7    SING  N  N  44  
AJI  C8   H8    SING  N  N  45  
AJI  C9   H9    SING  N  N  46  
AJI  C10  H10   SING  N  N  47  
AJI  N24  HN24  SING  N  N  48  
#   #
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
AJI  SMILES            ACDLabs               10.04  "O=C(Nc1nc(cs1)C)c4nc(Sc2nncn2C)ccc4Sc3ccc(F)cc3"  
AJI  SMILES_CANONICAL  CACTVS                3.341  "Cn1cnnc1Sc2ccc(Sc3ccc(F)cc3)c(n2)C(=O)Nc4scc(C)n4"  
AJI  SMILES            CACTVS                3.341  "Cn1cnnc1Sc2ccc(Sc3ccc(F)cc3)c(n2)C(=O)Nc4scc(C)n4"  
AJI  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "Cc1csc(n1)NC(=O)c2c(ccc(n2)Sc3nncn3C)Sc4ccc(cc4)F"  
AJI  SMILES            "OpenEye OEToolkits"  1.5.0  "Cc1csc(n1)NC(=O)c2c(ccc(n2)Sc3nncn3C)Sc4ccc(cc4)F"  
AJI  InChI             InChI                 1.03   "InChI=1S/C19H15FN6OS3/c1-11-9-28-18(22-11)24-17(27)16-14(29-13-5-3-12(20)4-6-13)7-8-15(23-16)30-19-25-21-10-26(19)2/h3-10H,1-2H3,(H,22,24,27)"  
AJI  InChIKey          InChI                 1.03   SJTQKYKXCYVFHX-UHFFFAOYSA-N  
#   #
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
AJI  "SYSTEMATIC NAME"  ACDLabs               10.04  "3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide"  
AJI  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "3-(4-fluorophenyl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
AJI  "Create component"      2009-03-24  PDBJ  
AJI  "Modify aromatic_flag"  2011-06-04  RCSB  
AJI  "Modify descriptor"     2011-06-04  RCSB  
AJI  "Modify synonyms"       2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     AJI
_pdbx_chem_comp_synonyms.name        "3-[(4-fluorophenyl)thio]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]pyridine-2-carboxamide"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
