data_S77 # _chem_comp.id S77 _chem_comp.name "2-fluoranyl-5-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridin-3-yl]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 F N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-16 _chem_comp.pdbx_modified_date 2018-09-14 _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 338.382 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S77 _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 6GBX _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 S77 C18 C1 C 0 1 N N N 24.495 5.165 34.262 -5.533 1.502 -0.157 C18 S77 1 S77 N2 N1 N 0 1 Y N N 23.026 4.820 34.442 -5.006 0.137 -0.088 N2 S77 2 S77 C13 C2 C 0 1 Y N N 22.365 3.806 33.863 -5.722 -1.013 -0.068 C13 S77 3 S77 N5 N2 N 0 1 Y N N 21.112 3.879 34.246 -4.870 -2.000 -0.002 N5 S77 4 S77 N4 N3 N 0 1 Y N N 20.939 4.928 35.070 -3.671 -1.536 0.019 N4 S77 5 S77 C4 C3 C 0 1 Y N N 22.138 5.525 35.156 -3.704 -0.232 -0.037 C4 S77 6 S77 C3 C4 C 0 1 N N N 22.470 6.794 35.948 -2.513 0.691 -0.041 C3 S77 7 S77 C9 C5 C 0 1 N N N 23.429 6.428 37.057 -1.628 0.380 -1.252 C9 S77 8 S77 C7 C6 C 0 1 N N N 23.682 7.611 37.982 -0.390 1.279 -1.218 C7 S77 9 S77 C8 C7 C 0 1 N N N 21.244 7.357 36.541 -1.701 0.486 1.240 C8 S77 10 S77 C6 C8 C 0 1 N N N 21.550 8.574 37.372 -0.461 1.382 1.202 C6 S77 11 S77 N1 N4 N 0 1 N N N 22.466 8.178 38.472 0.353 1.044 0.027 N1 S77 12 S77 C1 C9 C 0 1 Y N N 22.384 8.710 39.736 1.550 1.747 0.032 C1 S77 13 S77 N3 N5 N 0 1 Y N N 23.463 9.347 40.186 1.535 3.069 0.054 N3 S77 14 S77 C14 C10 C 0 1 Y N N 23.504 9.939 41.449 2.650 3.776 0.059 C14 S77 15 S77 C15 C11 C 0 1 Y N N 22.364 9.914 42.264 3.886 3.160 0.043 C15 S77 16 S77 C10 C12 C 0 1 Y N N 21.195 9.269 41.799 3.957 1.776 0.020 C10 S77 17 S77 C2 C13 C 0 1 Y N N 21.199 8.660 40.526 2.767 1.050 0.021 C2 S77 18 S77 C5 C14 C 0 1 Y N N 20.080 7.894 40.160 2.787 -0.433 0.004 C5 S77 19 S77 C12 C15 C 0 1 Y N N 20.364 6.539 39.828 3.475 -1.122 -0.999 C12 S77 20 S77 C17 C16 C 0 1 Y N N 19.390 5.627 39.511 3.469 -2.505 -0.969 C17 S77 21 S77 C16 C17 C 0 1 Y N N 18.104 6.028 39.545 2.787 -3.157 0.046 C16 S77 22 S77 F F1 F 0 1 N N N 17.182 5.111 39.230 2.778 -4.508 0.081 F S77 23 S77 N6 N6 N 0 1 Y N N 17.754 7.317 39.874 2.145 -2.478 0.980 N6 S77 24 S77 C11 C18 C 0 1 Y N N 18.748 8.272 40.205 2.125 -1.160 0.990 C11 S77 25 S77 H1 H1 H 0 1 N N N 24.741 6.050 34.867 -5.635 1.800 -1.200 H1 S77 26 S77 H2 H2 H 0 1 N N N 25.114 4.315 34.586 -6.508 1.540 0.329 H2 S77 27 S77 H3 H3 H 0 1 N N N 24.694 5.380 33.202 -4.848 2.182 0.350 H3 S77 28 S77 H4 H4 H 0 1 N N N 22.788 3.064 33.202 -6.799 -1.097 -0.099 H4 S77 29 S77 H5 H5 H 0 1 N N N 22.941 7.529 35.279 -2.854 1.725 -0.095 H5 S77 30 S77 H6 H6 H 0 1 N N N 23.001 5.601 37.642 -1.320 -0.665 -1.218 H6 S77 31 S77 H7 H7 H 0 1 N N N 24.384 6.109 36.614 -2.187 0.566 -2.169 H7 S77 32 S77 H8 H8 H 0 1 N N N 24.285 7.271 38.837 0.249 1.050 -2.070 H8 S77 33 S77 H9 H9 H 0 1 N N N 24.236 8.383 37.427 -0.698 2.323 -1.265 H9 S77 34 S77 H10 H10 H 0 1 N N N 20.552 7.639 35.734 -2.312 0.747 2.104 H10 S77 35 S77 H11 H11 H 0 1 N N N 20.772 6.596 37.180 -1.394 -0.558 1.313 H11 S77 36 S77 H12 H12 H 0 1 N N N 22.032 9.339 36.746 -0.768 2.425 1.143 H12 S77 37 S77 H13 H13 H 0 1 N N N 20.618 8.979 37.793 0.127 1.227 2.107 H13 S77 38 S77 H14 H14 H 0 1 N N N 24.409 10.414 41.797 2.595 4.855 0.076 H14 S77 39 S77 H15 H15 H 0 1 N N N 22.378 10.383 43.237 4.790 3.752 0.047 H15 S77 40 S77 H16 H16 H 0 1 N N N 20.307 9.243 42.413 4.912 1.271 0.007 H16 S77 41 S77 H17 H17 H 0 1 N N N 21.394 6.214 39.826 3.998 -0.588 -1.779 H17 S77 42 S77 H18 H18 H 0 1 N N N 19.647 4.613 39.241 3.990 -3.070 -1.727 H18 S77 43 S77 H19 H19 H 0 1 N N N 18.472 9.277 40.487 1.593 -0.640 1.773 H19 S77 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 S77 C13 N5 DOUB Y N 1 S77 C13 N2 SING Y N 2 S77 N5 N4 SING Y N 3 S77 C18 N2 SING N N 4 S77 N2 C4 SING Y N 5 S77 N4 C4 DOUB Y N 6 S77 C4 C3 SING N N 7 S77 C3 C8 SING N N 8 S77 C3 C9 SING N N 9 S77 C8 C6 SING N N 10 S77 C9 C7 SING N N 11 S77 C6 N1 SING N N 12 S77 C7 N1 SING N N 13 S77 N1 C1 SING N N 14 S77 F C16 SING N N 15 S77 C17 C16 DOUB Y N 16 S77 C17 C12 SING Y N 17 S77 C16 N6 SING Y N 18 S77 C1 N3 DOUB Y N 19 S77 C1 C2 SING Y N 20 S77 C12 C5 DOUB Y N 21 S77 N6 C11 DOUB Y N 22 S77 C5 C11 SING Y N 23 S77 C5 C2 SING N N 24 S77 N3 C14 SING Y N 25 S77 C2 C10 DOUB Y N 26 S77 C14 C15 DOUB Y N 27 S77 C10 C15 SING Y N 28 S77 C18 H1 SING N N 29 S77 C18 H2 SING N N 30 S77 C18 H3 SING N N 31 S77 C13 H4 SING N N 32 S77 C3 H5 SING N N 33 S77 C9 H6 SING N N 34 S77 C9 H7 SING N N 35 S77 C7 H8 SING N N 36 S77 C7 H9 SING N N 37 S77 C8 H10 SING N N 38 S77 C8 H11 SING N N 39 S77 C6 H12 SING N N 40 S77 C6 H13 SING N N 41 S77 C14 H14 SING N N 42 S77 C15 H15 SING N N 43 S77 C10 H16 SING N N 44 S77 C12 H17 SING N N 45 S77 C17 H18 SING N N 46 S77 C11 H19 SING N N 47 # 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 S77 InChI InChI 1.03 "InChI=1S/C18H19FN6/c1-24-12-22-23-17(24)13-6-9-25(10-7-13)18-15(3-2-8-20-18)14-4-5-16(19)21-11-14/h2-5,8,11-13H,6-7,9-10H2,1H3" S77 InChIKey InChI 1.03 AJIAMIPUWJQSPR-UHFFFAOYSA-N S77 SMILES_CANONICAL CACTVS 3.385 "Cn1cnnc1C2CCN(CC2)c3ncccc3c4ccc(F)nc4" S77 SMILES CACTVS 3.385 "Cn1cnnc1C2CCN(CC2)c3ncccc3c4ccc(F)nc4" S77 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cnnc1C2CCN(CC2)c3c(cccn3)c4ccc(nc4)F" S77 SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cnnc1C2CCN(CC2)c3c(cccn3)c4ccc(nc4)F" # 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 S77 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-fluoranyl-5-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridin-3-yl]pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S77 "Create component" 2018-04-16 RCSB S77 "Initial release" 2018-09-19 RCSB #