data_7L0 # _chem_comp.id 7L0 _chem_comp.name "N-[6-(5-methylsulfonylpyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-26 _chem_comp.pdbx_modified_date 2014-09-05 _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 331.350 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7L0 _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 4AOF _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 7L0 CAV CAV C 0 1 N N N 52.174 15.053 29.379 8.016 0.324 0.759 CAV 7L0 1 7L0 CAU CAU C 0 1 N N N 50.757 14.805 29.915 6.586 0.406 0.290 CAU 7L0 2 7L0 OAW OAW O 0 1 N N N 50.370 15.363 30.943 6.294 1.123 -0.644 OAW 7L0 3 7L0 NAT NAT N 0 1 N N N 50.025 13.955 29.179 5.631 -0.315 0.909 NAT 7L0 4 7L0 CAN CAN C 0 1 Y N N 48.758 13.568 29.443 4.306 -0.239 0.475 CAN 7L0 5 7L0 NAO NAO N 0 1 Y N N 48.144 12.544 28.847 3.871 0.509 -0.535 NAO 7L0 6 7L0 NAM NAM N 0 1 Y N N 47.939 14.143 30.329 3.294 -0.900 0.998 NAM 7L0 7 7L0 NAD NAD N 0 1 Y N N 46.858 13.549 30.325 2.148 -0.541 0.274 NAD 7L0 8 7L0 CAC CAC C 0 1 Y N N 45.675 13.762 31.066 0.844 -0.904 0.367 CAC 7L0 9 7L0 CAE CAE C 0 1 Y N N 46.935 12.510 29.385 2.560 0.347 -0.679 CAE 7L0 10 7L0 CAF CAF C 0 1 Y N N 45.841 11.689 29.183 1.626 0.894 -1.578 CAF 7L0 11 7L0 CAG CAG C 0 1 Y N N 44.678 11.899 29.918 0.318 0.534 -1.485 CAG 7L0 12 7L0 CAB CAB C 0 1 Y N N 44.576 12.934 30.855 -0.081 -0.385 -0.490 CAB 7L0 13 7L0 CAA CAA C 0 1 Y N N 43.391 13.074 31.580 -1.505 -0.789 -0.380 CAA 7L0 14 7L0 CAL CAL C 0 1 Y N N 43.394 13.591 32.876 -2.483 0.144 -0.025 CAL 7L0 15 7L0 CAH CAH C 0 1 Y N N 42.188 12.625 31.033 -1.889 -2.104 -0.634 CAH 7L0 16 7L0 NAI NAI N 0 1 Y N N 41.056 12.705 31.711 -3.153 -2.464 -0.536 NAI 7L0 17 7L0 CAJ CAJ C 0 1 Y N N 41.022 13.212 32.931 -4.097 -1.607 -0.199 CAJ 7L0 18 7L0 CAK CAK C 0 1 Y N N 42.180 13.670 33.556 -3.797 -0.283 0.064 CAK 7L0 19 7L0 SAP SAP S 0 1 N N N 42.062 14.336 35.187 -5.073 0.849 0.508 SAP 7L0 20 7L0 CAQ CAQ C 0 1 N N N 43.517 13.902 36.111 -5.642 1.531 -1.074 CAQ 7L0 21 7L0 OAS OAS O 0 1 N N N 40.861 13.779 35.898 -6.079 0.031 1.090 OAS 7L0 22 7L0 OAR OAR O 0 1 N N N 41.887 15.831 35.126 -4.407 1.846 1.270 OAR 7L0 23 7L0 HAV1 HAV1 H 0 0 N N N 52.699 15.756 30.042 8.193 1.082 1.521 HAV1 7L0 24 7L0 HAV2 HAV2 H 0 0 N N N 52.725 14.101 29.344 8.203 -0.664 1.179 HAV2 7L0 25 7L0 HAV3 HAV3 H 0 0 N N N 52.114 15.479 28.367 8.685 0.493 -0.085 HAV3 7L0 26 7L0 HAC HAC H 0 1 N N N 45.623 14.561 31.791 0.536 -1.609 1.125 HAC 7L0 27 7L0 HAF HAF H 0 1 N N N 45.889 10.889 28.459 1.945 1.595 -2.336 HAF 7L0 28 7L0 HAG HAG H 0 1 N N N 43.832 11.246 29.761 -0.410 0.946 -2.168 HAG 7L0 29 7L0 HAL HAL H 0 1 N N N 44.312 13.921 33.340 -2.220 1.173 0.175 HAL 7L0 30 7L0 HAH HAH H 0 1 N N N 42.182 12.205 30.038 -1.145 -2.835 -0.913 HAH 7L0 31 7L0 HAJ HAJ H 0 1 N N N 40.079 13.272 33.453 -5.121 -1.943 -0.130 HAJ 7L0 32 7L0 HAQ1 HAQ1 H 0 0 N N N 43.444 14.317 37.127 -6.016 0.724 -1.704 HAQ1 7L0 33 7L0 HAQ2 HAQ2 H 0 0 N N N 43.602 12.807 36.167 -6.442 2.249 -0.892 HAQ2 7L0 34 7L0 HAQ3 HAQ3 H 0 0 N N N 44.406 14.314 35.610 -4.813 2.029 -1.574 HAQ3 7L0 35 7L0 HAT HAT H 0 1 N N N 50.456 13.574 28.361 5.864 -0.888 1.656 HAT 7L0 36 # 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 7L0 CAV CAU SING N N 1 7L0 CAU OAW DOUB N N 2 7L0 CAU NAT SING N N 3 7L0 NAT CAN SING N N 4 7L0 CAN NAO SING Y N 5 7L0 CAN NAM DOUB Y N 6 7L0 NAO CAE DOUB Y N 7 7L0 NAM NAD SING Y N 8 7L0 NAD CAC SING Y N 9 7L0 NAD CAE SING Y N 10 7L0 CAC CAB DOUB Y N 11 7L0 CAE CAF SING Y N 12 7L0 CAF CAG DOUB Y N 13 7L0 CAG CAB SING Y N 14 7L0 CAB CAA SING N N 15 7L0 CAA CAL DOUB Y N 16 7L0 CAA CAH SING Y N 17 7L0 CAL CAK SING Y N 18 7L0 CAH NAI DOUB Y N 19 7L0 NAI CAJ SING Y N 20 7L0 CAJ CAK DOUB Y N 21 7L0 CAK SAP SING N N 22 7L0 SAP CAQ SING N N 23 7L0 SAP OAS DOUB N N 24 7L0 SAP OAR DOUB N N 25 7L0 CAV HAV1 SING N N 26 7L0 CAV HAV2 SING N N 27 7L0 CAV HAV3 SING N N 28 7L0 CAC HAC SING N N 29 7L0 CAF HAF SING N N 30 7L0 CAG HAG SING N N 31 7L0 CAL HAL SING N N 32 7L0 CAH HAH SING N N 33 7L0 CAJ HAJ SING N N 34 7L0 NAT HAT SING N N 35 7L0 CAQ HAQ1 SING N N 36 7L0 CAQ HAQ2 SING N N 37 7L0 CAQ HAQ3 SING N N 38 # 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 7L0 SMILES ACDLabs 12.01 "O=S(=O)(c3cc(c1cn2nc(nc2cc1)NC(=O)C)cnc3)C" 7L0 InChI InChI 1.03 "InChI=1S/C14H13N5O3S/c1-9(20)16-14-17-13-4-3-10(8-19(13)18-14)11-5-12(7-15-6-11)23(2,21)22/h3-8H,1-2H3,(H,16,18,20)" 7L0 InChIKey InChI 1.03 RCRCKEODQLBHAY-UHFFFAOYSA-N 7L0 SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1nn2cc(ccc2n1)c3cncc(c3)[S](C)(=O)=O" 7L0 SMILES CACTVS 3.385 "CC(=O)Nc1nn2cc(ccc2n1)c3cncc(c3)[S](C)(=O)=O" 7L0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)Nc1nc2ccc(cn2n1)c3cc(cnc3)S(=O)(=O)C" 7L0 SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)Nc1nc2ccc(cn2n1)c3cc(cnc3)S(=O)(=O)C" # 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 7L0 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{6-[5-(methylsulfonyl)pyridin-3-yl][1,2,4]triazolo[1,5-a]pyridin-2-yl}acetamide" 7L0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[6-(5-methylsulfonylpyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7L0 "Create component" 2012-03-26 EBI 7L0 "Other modification" 2012-03-28 EBI 7L0 "Modify descriptor" 2014-09-05 RCSB #