data_GN6
#

_chem_comp.id                                   GN6
_chem_comp.name                                 "5-(2,3-dichlorophenyl)[1,2,4]triazolo[1,5-a]pyridin-2-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H8 Cl2 N4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-10-25
_chem_comp.pdbx_modified_date                   2020-03-27
_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                       279.125
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GN6
_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       6US4
_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
GN6  N01   N1   N   0  1  Y  N  N  14.517  76.616  210.255   1.688   0.119  -0.197  N01   GN6   1  
GN6  C02   C1   C   0  1  Y  N  N  14.521  77.992  210.022   2.974   0.273   0.236  C02   GN6   2  
GN6  N03   N2   N   0  1  Y  N  N  13.569  78.560  210.741   3.638  -0.836  -0.081  N03   GN6   3  
GN6  C04   C2   C   0  1  Y  N  N  12.983  77.510  211.402   2.821  -1.685  -0.697  C04   GN6   4  
GN6  N05   N3   N   0  1  Y  N  N  13.526  76.310  211.136   1.621  -1.149  -0.792  N05   GN6   5  
GN6  C06   C3   C   0  1  Y  N  N  15.417  75.740  209.636   0.768   1.112  -0.010  C06   GN6   6  
GN6  C07   C4   C   0  1  Y  N  N  16.334  76.235  208.779   1.130   2.280   0.623  C07   GN6   7  
GN6  C08   C5   C   0  1  Y  N  N  16.367  77.666  208.515   2.441   2.451   1.076  C08   GN6   8  
GN6  C09   C6   C   0  1  Y  N  N  15.497  78.507  209.119   3.358   1.459   0.884  C09   GN6   9  
GN6  N10   N4   N   0  1  N  N  N  11.955  77.755  212.241   3.178  -2.946  -1.170  N10   GN6  10  
GN6  C11   C7   C   0  1  Y  N  N  15.347  74.304  209.946  -0.618   0.933  -0.490  C11   GN6  11  
GN6  C12   C8   C   0  1  Y  N  N  14.218  73.538  209.651  -1.499   0.102   0.206  C12   GN6  12  
GN6  C13   C9   C   0  1  Y  N  N  14.185  72.171  209.961  -2.794  -0.060  -0.248  C13   GN6  13  
GN6  C14   C10  C   0  1  Y  N  N  15.280  71.561  210.568  -3.217   0.598  -1.390  C14   GN6  14  
GN6  C15   C11  C   0  1  Y  N  N  16.411  72.328  210.864  -2.348   1.422  -2.083  C15   GN6  15  
GN6  C16   C12  C   0  1  Y  N  N  16.454  73.692  210.560  -1.054   1.598  -1.637  C16   GN6  16  
GN6  CL17  CL1  CL  0  0  N  N  N  12.840  74.278  208.895  -0.968  -0.725   1.638  CL17  GN6  17  
GN6  CL18  CL2  CL  0  0  N  N  N  12.776  71.233  209.595  -3.892  -1.093   0.614  CL18  GN6  18  
GN6  H1    H1   H   0  1  N  N  N  17.037  75.575  208.293   0.401   3.064   0.768  H1    GN6  19  
GN6  H2    H2   H   0  1  N  N  N  17.098  78.063  207.826   2.727   3.366   1.573  H2    GN6  20  
GN6  H3    H3   H   0  1  N  N  N  15.541  79.567  208.918   4.373   1.584   1.232  H3    GN6  21  
GN6  H4    H4   H   0  1  N  N  N  11.762  78.736  212.255   4.088  -3.265  -1.058  H4    GN6  22  
GN6  H5    H5   H   0  1  N  N  N  11.144  77.260  211.928   2.519  -3.504  -1.610  H5    GN6  23  
GN6  H6    H6   H   0  1  N  N  N  15.256  70.508  210.807  -4.230   0.468  -1.742  H6    GN6  24  
GN6  H7    H7   H   0  1  N  N  N  17.263  71.860  211.334  -2.685   1.933  -2.973  H7    GN6  25  
GN6  H8    H8   H   0  1  N  N  N  17.333  74.273  210.796  -0.379   2.245  -2.178  H8    GN6  26  
#   #
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
GN6  C08   C07  SING  Y  N   1  
GN6  C08   C09  DOUB  Y  N   2  
GN6  C07   C06  DOUB  Y  N   3  
GN6  CL17  C12  SING  N  N   4  
GN6  C09   C02  SING  Y  N   5  
GN6  CL18  C13  SING  N  N   6  
GN6  C06   C11  SING  N  N   7  
GN6  C06   N01  SING  Y  N   8  
GN6  C12   C11  DOUB  Y  N   9  
GN6  C12   C13  SING  Y  N  10  
GN6  C11   C16  SING  Y  N  11  
GN6  C13   C14  DOUB  Y  N  12  
GN6  C02   N01  SING  Y  N  13  
GN6  C02   N03  DOUB  Y  N  14  
GN6  N01   N05  SING  Y  N  15  
GN6  C16   C15  DOUB  Y  N  16  
GN6  C14   C15  SING  Y  N  17  
GN6  N03   C04  SING  Y  N  18  
GN6  N05   C04  DOUB  Y  N  19  
GN6  C04   N10  SING  N  N  20  
GN6  C07   H1   SING  N  N  21  
GN6  C08   H2   SING  N  N  22  
GN6  C09   H3   SING  N  N  23  
GN6  N10   H4   SING  N  N  24  
GN6  N10   H5   SING  N  N  25  
GN6  C14   H6   SING  N  N  26  
GN6  C15   H7   SING  N  N  27  
GN6  C16   H8   SING  N  N  28  
#   #
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
GN6  SMILES            ACDLabs               12.01  "n12nc(nc1cccc2c3cccc(c3Cl)Cl)N"  
GN6  InChI             InChI                 1.03   "InChI=1S/C12H8Cl2N4/c13-8-4-1-3-7(11(8)14)9-5-2-6-10-16-12(15)17-18(9)10/h1-6H,(H2,15,17)"  
GN6  InChIKey          InChI                 1.03   JFVBFJXXXHHBSP-UHFFFAOYSA-N  
GN6  SMILES_CANONICAL  CACTVS                3.385  "Nc1nn2c(cccc2c3cccc(Cl)c3Cl)n1"  
GN6  SMILES            CACTVS                3.385  "Nc1nn2c(cccc2c3cccc(Cl)c3Cl)n1"  
GN6  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(c(c(c1)Cl)Cl)c2cccc3n2nc(n3)N"  
GN6  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(c(c(c1)Cl)Cl)c2cccc3n2nc(n3)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
GN6  "SYSTEMATIC NAME"  ACDLabs               12.01  "5-(2,3-dichlorophenyl)[1,2,4]triazolo[1,5-a]pyridin-2-amine"  
GN6  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "5-[2,3-bis(chloranyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
GN6  "Create component"  2019-10-25  RCSB  
GN6  "Initial release"   2020-04-01  RCSB  
##
