data_L9G # _chem_comp.id L9G _chem_comp.name "3-{6-[2-(2,4-difluorophenyl)ethyl][1,2,4]triazolo[4,3-a]pyridin-3-yl}-4-methylbenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H18 F2 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-28 _chem_comp.pdbx_modified_date 2011-06-04 _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 392.401 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L9G _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 3KF7 _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 L9G C1 C1 C 0 1 Y N N 35.030 39.446 19.704 -0.693 3.979 -0.440 C1 L9G 1 L9G C2 C2 C 0 1 Y N N 34.785 39.772 21.178 -1.852 3.182 -0.429 C2 L9G 2 L9G N3 N3 N 0 1 Y N N 34.649 38.818 22.088 -1.761 1.855 -0.087 N3 L9G 3 L9G C4 C4 C 0 1 Y N N 34.735 37.393 21.729 -0.558 1.306 0.241 C4 L9G 4 L9G C5 C5 C 0 1 Y N N 34.962 37.106 20.394 0.563 2.058 0.236 C5 L9G 5 L9G C6 C6 C 0 1 Y N N 35.093 38.090 19.433 0.504 3.417 -0.115 C6 L9G 6 L9G C7 C7 C 0 1 Y N N 34.440 39.420 23.314 -3.035 1.359 -0.169 C7 L9G 7 L9G N8 N8 N 0 1 Y N N 34.663 40.942 21.805 -3.127 3.428 -0.694 N8 L9G 8 L9G N9 N9 N 0 1 Y N N 34.439 40.689 23.132 -3.818 2.353 -0.540 N9 L9G 9 L9G C10 C10 C 0 1 N N N 35.049 35.657 20.013 1.885 1.435 0.603 C10 L9G 10 L9G C11 C11 C 0 1 N N N 36.460 35.164 19.714 2.612 0.995 -0.670 C11 L9G 11 L9G C12 C12 C 0 1 Y N N 37.056 35.798 18.496 3.934 0.372 -0.303 C12 L9G 12 L9G C13 C13 C 0 1 Y N N 38.216 36.535 18.603 3.997 -0.969 0.038 C13 L9G 13 L9G C14 C14 C 0 1 Y N N 38.788 37.114 17.507 5.212 -1.541 0.374 C14 L9G 14 L9G C15 C15 C 0 1 Y N N 38.203 36.970 16.276 6.363 -0.771 0.369 C15 L9G 15 L9G C16 C16 C 0 1 Y N N 37.046 36.240 16.136 6.298 0.569 0.027 C16 L9G 16 L9G C17 C17 C 0 1 Y N N 36.476 35.641 17.246 5.085 1.138 -0.313 C17 L9G 17 L9G F18 F18 F 0 1 N N N 38.836 36.701 19.783 2.873 -1.718 0.043 F18 L9G 18 L9G F19 F19 F 0 1 N N N 38.787 37.574 15.236 7.549 -1.328 0.697 F19 L9G 19 L9G C20 C20 C 0 1 Y N N 34.222 38.837 24.665 -3.454 -0.031 0.106 C20 L9G 20 L9G C21 C21 C 0 1 Y N N 35.113 39.214 25.647 -2.739 -1.097 -0.438 C21 L9G 21 L9G C22 C22 C 0 1 Y N N 34.929 38.790 26.946 -3.141 -2.404 -0.174 C22 L9G 22 L9G C23 C23 C 0 1 Y N N 33.868 37.987 27.279 -4.257 -2.638 0.634 C23 L9G 23 L9G C24 C24 C 0 1 Y N N 32.984 37.598 26.283 -4.961 -1.578 1.169 C24 L9G 24 L9G C25 C25 C 0 1 Y N N 33.148 38.029 24.983 -4.564 -0.280 0.916 C25 L9G 25 L9G C26 C26 C 0 1 N N N 35.930 39.242 27.940 -2.389 -3.540 -0.747 C26 L9G 26 L9G N27 N27 N 0 1 N N N 35.791 38.706 29.192 -2.780 -4.805 -0.491 N27 L9G 27 L9G O28 O28 O 0 1 N N N 36.786 40.041 27.583 -1.419 -3.335 -1.450 O28 L9G 28 L9G C29 C29 C 0 1 N N N 32.131 37.612 23.952 -5.334 0.871 1.511 C29 L9G 29 L9G H1 H1 H 0 1 N N N 35.144 40.205 18.944 -0.751 5.024 -0.706 H1 L9G 30 L9G H4 H4 H 0 1 N N N 34.627 36.613 22.468 -0.501 0.261 0.508 H4 L9G 31 L9G H6 H6 H 0 1 N N N 35.254 37.783 18.410 1.403 4.016 -0.119 H6 L9G 32 L9G H10 H10 H 0 1 N N N 34.656 35.064 20.852 2.495 2.165 1.135 H10 L9G 33 L9G H10A H10A H 0 0 N N N 34.442 35.510 19.107 1.714 0.569 1.242 H10A L9G 34 L9G H11 H11 H 0 1 N N N 37.100 35.404 20.576 2.002 0.265 -1.203 H11 L9G 35 L9G H11A H11A H 0 0 N N N 36.419 34.077 19.553 2.783 1.861 -1.309 H11A L9G 36 L9G H14 H14 H 0 1 N N N 39.699 37.684 17.610 5.262 -2.586 0.640 H14 L9G 37 L9G H16 H16 H 0 1 N N N 36.585 36.135 15.165 7.195 1.169 0.023 H16 L9G 38 L9G H17 H17 H 0 1 N N N 35.578 35.050 17.139 5.035 2.183 -0.580 H17 L9G 39 L9G H21 H21 H 0 1 N N N 35.956 39.842 25.399 -1.878 -0.910 -1.062 H21 L9G 40 L9G H23 H23 H 0 1 N N N 33.723 37.663 28.299 -4.569 -3.651 0.839 H23 L9G 41 L9G H24 H24 H 0 1 N N N 32.156 36.949 26.529 -5.823 -1.765 1.792 H24 L9G 42 L9G HN27 HN27 H 0 0 N N N 36.428 38.963 29.919 -3.554 -4.969 0.070 HN27 L9G 43 L9G HN2A HN2A H 0 0 N N N 35.053 38.058 29.379 -2.286 -5.550 -0.867 HN2A L9G 44 L9G H29 H29 H 0 1 N N N 32.447 36.667 23.486 -6.129 1.169 0.827 H29 L9G 45 L9G H29A H29A H 0 0 N N N 31.153 37.473 24.437 -5.770 0.564 2.462 H29A L9G 46 L9G H29B H29B H 0 0 N N N 32.050 38.392 23.180 -4.661 1.713 1.675 H29B L9G 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 L9G C6 C1 DOUB Y N 1 L9G C1 C2 SING Y N 2 L9G C1 H1 SING N N 3 L9G C2 N8 DOUB Y N 4 L9G C2 N3 SING Y N 5 L9G C4 N3 SING Y N 6 L9G N3 C7 SING Y N 7 L9G C5 C4 DOUB Y N 8 L9G C4 H4 SING N N 9 L9G C6 C5 SING Y N 10 L9G C10 C5 SING N N 11 L9G C6 H6 SING N N 12 L9G N9 C7 DOUB Y N 13 L9G C7 C20 SING Y N 14 L9G N8 N9 SING Y N 15 L9G C11 C10 SING N N 16 L9G C10 H10 SING N N 17 L9G C10 H10A SING N N 18 L9G C12 C11 SING N N 19 L9G C11 H11 SING N N 20 L9G C11 H11A SING N N 21 L9G C17 C12 DOUB Y N 22 L9G C12 C13 SING Y N 23 L9G C14 C13 DOUB Y N 24 L9G C13 F18 SING N N 25 L9G C15 C14 SING Y N 26 L9G C14 H14 SING N N 27 L9G F19 C15 SING N N 28 L9G C16 C15 DOUB Y N 29 L9G C16 C17 SING Y N 30 L9G C16 H16 SING N N 31 L9G C17 H17 SING N N 32 L9G C20 C25 DOUB Y N 33 L9G C20 C21 SING Y N 34 L9G C21 C22 DOUB Y N 35 L9G C21 H21 SING N N 36 L9G C22 C23 SING Y N 37 L9G C22 C26 SING N N 38 L9G C24 C23 DOUB Y N 39 L9G C23 H23 SING N N 40 L9G C25 C24 SING Y N 41 L9G C24 H24 SING N N 42 L9G C29 C25 SING N N 43 L9G O28 C26 DOUB N N 44 L9G C26 N27 SING N N 45 L9G N27 HN27 SING N N 46 L9G N27 HN2A SING N N 47 L9G C29 H29 SING N N 48 L9G C29 H29A SING N N 49 L9G C29 H29B 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 L9G SMILES ACDLabs 11.02 "Fc1ccc(c(F)c1)CCc3ccc4nnc(c2cc(C(=O)N)ccc2C)n4c3" L9G SMILES_CANONICAL CACTVS 3.352 "Cc1ccc(cc1c2nnc3ccc(CCc4ccc(F)cc4F)cn23)C(N)=O" L9G SMILES CACTVS 3.352 "Cc1ccc(cc1c2nnc3ccc(CCc4ccc(F)cc4F)cn23)C(N)=O" L9G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1c2nnc3n2cc(cc3)CCc4ccc(cc4F)F)C(=O)N" L9G SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1c2nnc3n2cc(cc3)CCc4ccc(cc4F)F)C(=O)N" L9G InChI InChI 1.03 "InChI=1S/C22H18F2N4O/c1-13-2-5-16(21(25)29)10-18(13)22-27-26-20-9-4-14(12-28(20)22)3-6-15-7-8-17(23)11-19(15)24/h2,4-5,7-12H,3,6H2,1H3,(H2,25,29)" L9G InChIKey InChI 1.03 IECIDZDLEJWPAN-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 L9G "SYSTEMATIC NAME" ACDLabs 11.02 "3-{6-[2-(2,4-difluorophenyl)ethyl][1,2,4]triazolo[4,3-a]pyridin-3-yl}-4-methylbenzamide" L9G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "3-[6-[2-(2,4-difluorophenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L9G "Create component" 2009-10-28 RCSB L9G "Modify aromatic_flag" 2011-06-04 RCSB L9G "Modify descriptor" 2011-06-04 RCSB #