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 ##