data_5M9 # _chem_comp.id 5M9 _chem_comp.name "6-chloranyl-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H22 Cl N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-22 _chem_comp.pdbx_modified_date 2016-03-04 _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 359.856 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5M9 _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 5EDI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5M9 C01 C1 C 0 1 Y N N 91.032 -7.931 16.821 -5.578 0.056 -0.000 C01 5M9 1 5M9 C02 C2 C 0 1 Y N N 91.821 -6.851 16.427 -5.368 1.421 0.254 C02 5M9 2 5M9 C04 C3 C 0 1 Y N N 90.871 -9.104 15.958 -4.529 -0.758 -0.256 C04 5M9 3 5M9 C06 C4 C 0 1 Y N N 92.327 -8.075 14.291 -3.025 1.058 -0.037 C06 5M9 4 5M9 N09 N1 N 0 1 Y N N 91.539 -10.056 13.675 -2.009 -0.850 -0.512 N09 5M9 5 5M9 C10 C5 C 0 1 N N N 92.654 -10.288 11.365 0.373 -0.078 -0.589 C10 5M9 6 5M9 C11 C6 C 0 1 N N N 93.544 -11.502 11.751 1.011 -0.417 0.759 C11 5M9 7 5M9 C18 C7 C 0 1 N N N 94.181 -14.250 6.179 6.968 -0.355 0.185 C18 5M9 8 5M9 C19 C8 C 0 1 N N N 93.132 -14.719 5.225 8.074 0.631 -0.267 C19 5M9 9 5M9 C20 C9 C 0 1 N N N 91.915 -14.911 6.020 7.286 1.688 -1.074 C20 5M9 10 5M9 C21 C10 C 0 1 N N N 92.121 -14.115 7.275 5.834 1.576 -0.573 C21 5M9 11 5M9 C22 C11 C 0 1 N N N 96.428 -11.840 10.729 2.494 -3.064 0.101 C22 5M9 12 5M9 C23 C12 C 0 1 N N N 90.002 -10.339 16.320 -4.766 -2.222 -0.522 C23 5M9 13 5M9 C24 C13 C 0 1 N N N 93.369 -5.663 14.758 -3.857 3.384 0.502 C24 5M9 14 5M9 C03 C14 C 0 1 Y N N 92.494 -6.864 15.152 -4.101 1.921 0.236 C03 5M9 15 5M9 N05 N2 N 0 1 Y N N 91.541 -9.108 14.652 -3.261 -0.266 -0.276 N05 5M9 16 5M9 N07 N3 N 0 1 Y N N 92.804 -8.392 13.063 -1.713 1.250 -0.125 N07 5M9 17 5M9 C08 C15 C 0 1 Y N N 92.329 -9.580 12.682 -1.112 0.104 -0.410 C08 5M9 18 5M9 C12 C16 C 0 1 Y N N 93.972 -12.133 10.453 2.497 -0.599 0.580 C12 5M9 19 5M9 N13 N4 N 0 1 Y N N 93.156 -12.633 9.545 3.402 0.341 0.679 N13 5M9 20 5M9 C14 C17 C 0 1 Y N N 93.923 -13.066 8.526 4.615 -0.175 0.460 C14 5M9 21 5M9 N15 N5 N 0 1 Y N N 95.164 -12.844 8.810 4.491 -1.458 0.218 N15 5M9 22 5M9 N16 N6 N 0 1 Y N N 95.216 -12.263 10.029 3.121 -1.754 0.297 N16 5M9 23 5M9 N17 N7 N 0 1 N N N 93.460 -13.704 7.280 5.817 0.536 0.479 N17 5M9 24 5M9 CL1 CL1 CL 0 0 N N N 90.269 -7.844 18.379 -7.189 -0.590 0.021 CL1 5M9 25 5M9 H1 H1 H 0 1 N N N 91.929 -5.999 17.082 -6.205 2.070 0.462 H1 5M9 26 5M9 H2 H2 H 0 1 N N N 93.199 -9.612 10.690 0.808 0.844 -0.975 H2 5M9 27 5M9 H3 H3 H 0 1 N N N 91.730 -10.630 10.875 0.557 -0.889 -1.293 H3 5M9 28 5M9 H4 H4 H 0 1 N N N 92.969 -12.221 12.354 0.827 0.394 1.463 H4 5M9 29 5M9 H5 H5 H 0 1 N N N 94.423 -11.166 12.320 0.577 -1.339 1.145 H5 5M9 30 5M9 H6 H6 H 0 1 N N N 94.809 -15.091 6.507 6.721 -1.051 -0.617 H6 5M9 31 5M9 H7 H7 H 0 1 N N N 94.813 -13.481 5.711 7.273 -0.896 1.081 H7 5M9 32 5M9 H8 H8 H 0 1 N N N 93.437 -15.667 4.759 8.559 1.087 0.595 H8 5M9 33 5M9 H9 H9 H 0 1 N N N 92.962 -13.964 4.443 8.804 0.127 -0.900 H9 5M9 34 5M9 H10 H10 H 0 1 N N N 91.036 -14.542 5.471 7.679 2.685 -0.877 H10 5M9 35 5M9 H11 H11 H 0 1 N N N 91.777 -15.976 6.259 7.336 1.465 -2.140 H11 5M9 36 5M9 H12 H12 H 0 1 N N N 91.456 -13.239 7.281 5.510 2.530 -0.157 H12 5M9 37 5M9 H13 H13 H 0 1 N N N 91.913 -14.739 8.157 5.179 1.285 -1.394 H13 5M9 38 5M9 H14 H14 H 0 1 N N N 97.308 -12.067 10.109 2.440 -3.587 1.056 H14 5M9 39 5M9 H15 H15 H 0 1 N N N 96.383 -10.757 10.919 1.488 -2.930 -0.297 H15 5M9 40 5M9 H16 H16 H 0 1 N N N 96.505 -12.377 11.686 3.087 -3.649 -0.601 H16 5M9 41 5M9 H17 H17 H 0 1 N N N 90.621 -11.083 16.843 -5.834 -2.433 -0.466 H17 5M9 42 5M9 H18 H18 H 0 1 N N N 89.175 -10.026 16.974 -4.397 -2.475 -1.516 H18 5M9 43 5M9 H19 H19 H 0 1 N N N 89.594 -10.783 15.400 -4.238 -2.817 0.223 H19 5M9 44 5M9 H20 H20 H 0 1 N N N 92.759 -4.927 14.214 -3.894 3.935 -0.438 H20 5M9 45 5M9 H21 H21 H 0 1 N N N 93.782 -5.198 15.665 -4.624 3.764 1.177 H21 5M9 46 5M9 H22 H22 H 0 1 N N N 94.192 -6.005 14.113 -2.875 3.511 0.959 H22 5M9 47 # 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 5M9 C19 C20 SING N N 1 5M9 C19 C18 SING N N 2 5M9 C20 C21 SING N N 3 5M9 C18 N17 SING N N 4 5M9 C21 N17 SING N N 5 5M9 N17 C14 SING N N 6 5M9 C14 N15 DOUB Y N 7 5M9 C14 N13 SING Y N 8 5M9 N15 N16 SING Y N 9 5M9 N13 C12 DOUB Y N 10 5M9 N16 C12 SING Y N 11 5M9 N16 C22 SING N N 12 5M9 C12 C11 SING N N 13 5M9 C10 C11 SING N N 14 5M9 C10 C08 SING N N 15 5M9 C08 N07 SING Y N 16 5M9 C08 N09 DOUB Y N 17 5M9 N07 C06 DOUB Y N 18 5M9 N09 N05 SING Y N 19 5M9 C06 N05 SING Y N 20 5M9 C06 C03 SING Y N 21 5M9 N05 C04 SING Y N 22 5M9 C24 C03 SING N N 23 5M9 C03 C02 DOUB Y N 24 5M9 C04 C23 SING N N 25 5M9 C04 C01 DOUB Y N 26 5M9 C02 C01 SING Y N 27 5M9 C01 CL1 SING N N 28 5M9 C02 H1 SING N N 29 5M9 C10 H2 SING N N 30 5M9 C10 H3 SING N N 31 5M9 C11 H4 SING N N 32 5M9 C11 H5 SING N N 33 5M9 C18 H6 SING N N 34 5M9 C18 H7 SING N N 35 5M9 C19 H8 SING N N 36 5M9 C19 H9 SING N N 37 5M9 C20 H10 SING N N 38 5M9 C20 H11 SING N N 39 5M9 C21 H12 SING N N 40 5M9 C21 H13 SING N N 41 5M9 C22 H14 SING N N 42 5M9 C22 H15 SING N N 43 5M9 C22 H16 SING N N 44 5M9 C23 H17 SING N N 45 5M9 C23 H18 SING N N 46 5M9 C23 H19 SING N N 47 5M9 C24 H20 SING N N 48 5M9 C24 H21 SING N N 49 5M9 C24 H22 SING N N 50 # 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 5M9 InChI InChI 1.03 "InChI=1S/C17H22ClN7/c1-11-10-13(18)12(2)25-16(11)19-14(21-25)6-7-15-20-17(22-23(15)3)24-8-4-5-9-24/h10H,4-9H2,1-3H3" 5M9 InChIKey InChI 1.03 NCSCZUVPQAFJGQ-UHFFFAOYSA-N 5M9 SMILES_CANONICAL CACTVS 3.385 "Cn1nc(nc1CCc2nn3c(C)c(Cl)cc(C)c3n2)N4CCCC4" 5M9 SMILES CACTVS 3.385 "Cn1nc(nc1CCc2nn3c(C)c(Cl)cc(C)c3n2)N4CCCC4" 5M9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cc(c(n2c1nc(n2)CCc3nc(nn3C)N4CCCC4)C)Cl" 5M9 SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cc(c(n2c1nc(n2)CCc3nc(nn3C)N4CCCC4)C)Cl" # 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 5M9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "6-chloranyl-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]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 5M9 "Create component" 2015-10-22 EBI 5M9 "Initial release" 2016-03-09 RCSB #