data_CQ0 # _chem_comp.id CQ0 _chem_comp.name "3-(3-tert-butyl[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-4-methylbenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-23 _chem_comp.pdbx_modified_date 2012-03-30 _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 348.441 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CQ0 _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 3S3I _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 CQ0 CAA CAA C 0 1 Y N N 6.983 29.544 31.073 2.508 2.615 0.205 CAA CQ0 1 CQ0 CAB CAB C 0 1 Y N N 5.779 30.195 31.399 1.174 2.255 0.201 CAB CQ0 2 CQ0 CAC CAC C 0 1 Y N N 4.676 30.022 30.565 0.810 0.914 0.077 CAC CQ0 3 CQ0 CAD CAD C 0 1 Y N N 4.790 29.162 29.449 1.794 -0.063 -0.045 CAD CQ0 4 CQ0 CAE CAE C 0 1 Y N N 5.975 28.532 29.096 3.138 0.305 -0.042 CAE CQ0 5 CQ0 CAF CAF C 0 1 Y N N 7.096 28.756 29.923 3.489 1.651 0.079 CAF CQ0 6 CQ0 CAG CAG C 0 1 Y N N 3.375 30.537 30.720 -0.622 0.531 0.074 CAG CQ0 7 CQ0 CAH CAH C 0 1 Y N N 2.953 31.683 30.005 -1.189 -0.055 1.190 CAH CQ0 8 CQ0 CAI CAI C 0 1 Y N N 1.650 32.135 30.151 -2.549 -0.407 1.158 CAI CQ0 9 CQ0 NAJ NAJ N 0 1 Y N N 0.788 31.455 31.008 -3.291 -0.166 0.027 NAJ CQ0 10 CQ0 CAK CAK C 0 1 Y N N 1.185 30.237 31.701 -2.723 0.414 -1.070 CAK CQ0 11 CQ0 CAL CAL C 0 1 Y N N 2.498 29.815 31.545 -1.423 0.767 -1.069 CAL CQ0 12 CQ0 NAM NAM N 0 1 Y N N 0.961 33.187 29.646 -3.363 -0.969 2.039 NAM CQ0 13 CQ0 NAN NAN N 0 1 Y N N -0.249 33.194 30.038 -4.537 -1.083 1.525 NAN CQ0 14 CQ0 CAO CAO C 0 1 Y N N -0.466 32.171 30.904 -4.547 -0.611 0.305 CAO CQ0 15 CQ0 CAP CAP C 0 1 N N N -1.834 31.770 31.584 -5.734 -0.567 -0.624 CAP CQ0 16 CQ0 CAQ CAQ C 0 1 N N N 5.681 31.064 32.639 0.110 3.314 0.333 CAQ CQ0 17 CQ0 CAR CAR C 0 1 N N N 5.963 27.653 27.824 4.189 -0.726 -0.171 CAR CQ0 18 CQ0 NAS NAS N 0 1 N N N 6.852 26.646 27.728 5.488 -0.368 -0.167 NAS CQ0 19 CQ0 CAT CAT C 0 1 N N N 6.936 25.748 26.582 6.530 -1.390 -0.295 CAT CQ0 20 CQ0 CAU CAU C 0 1 N N N 7.177 26.459 25.288 7.883 -0.953 -0.859 CAU CQ0 21 CQ0 CAV CAV C 0 1 N N N 8.300 25.646 25.918 7.745 -1.281 0.629 CAV CQ0 22 CQ0 OAW OAW O 0 1 N N N 5.154 27.898 26.944 3.882 -1.897 -0.280 OAW CQ0 23 CQ0 CAX CAX C 0 1 N N N -2.928 32.705 31.157 -5.423 -1.373 -1.886 CAX CQ0 24 CQ0 CAY CAY C 0 1 N N N -1.700 31.769 33.100 -6.953 -1.167 0.078 CAY CQ0 25 CQ0 CAZ CAZ C 0 1 N N N -2.280 30.359 31.045 -6.028 0.885 -1.006 CAZ CQ0 26 CQ0 HAA HAA H 0 1 N N N 7.837 29.655 31.724 2.784 3.654 0.301 HAA CQ0 27 CQ0 HAD HAD H 0 1 N N N 3.914 28.987 28.843 1.516 -1.103 -0.142 HAD CQ0 28 CQ0 HAF HAF H 0 1 N N N 8.048 28.316 29.666 4.530 1.939 0.081 HAF CQ0 29 CQ0 HAH HAH H 0 1 N N N 3.639 32.201 29.352 -0.595 -0.241 2.073 HAH CQ0 30 CQ0 HAK HAK H 0 1 N N N 0.486 29.685 32.312 -3.323 0.595 -1.949 HAK CQ0 31 CQ0 HAL HAL H 0 1 N N N 2.845 28.931 32.059 -0.990 1.229 -1.944 HAL CQ0 32 CQ0 HAQ HAQ H 0 1 N N N 5.950 32.100 32.384 -0.172 3.671 -0.657 HAQ CQ0 33 CQ0 HAQA HAQA H 0 0 N N N 4.651 31.038 33.025 -0.764 2.891 0.829 HAQA CQ0 34 CQ0 HAQB HAQB H 0 0 N N N 6.370 30.685 33.408 0.496 4.145 0.924 HAQB CQ0 35 CQ0 HNAS HNAS H 0 0 N N N 7.490 26.506 28.485 5.734 0.566 -0.080 HNAS CQ0 36 CQ0 HAT HAT H 0 1 N N N 6.213 25.008 26.955 6.179 -2.391 -0.548 HAT CQ0 37 CQ0 HAU HAU H 0 1 N N N 6.680 26.358 24.312 8.422 -1.666 -1.484 HAU CQ0 38 CQ0 HAUA HAUA H 0 0 N N N 7.121 27.529 25.037 7.998 0.095 -1.136 HAUA CQ0 39 CQ0 HAV HAV H 0 1 N N N 9.303 25.934 26.265 7.768 -0.448 1.332 HAV CQ0 40 CQ0 HAVA HAVA H 0 0 N N N 8.869 24.780 25.549 8.192 -2.209 0.984 HAVA CQ0 41 CQ0 HAX HAX H 0 1 N N N -3.872 32.411 31.640 -5.213 -2.408 -1.614 HAX CQ0 42 CQ0 HAXA HAXA H 0 0 N N N -2.669 33.732 31.454 -6.281 -1.341 -2.558 HAXA CQ0 43 CQ0 HAXB HAXB H 0 0 N N N -3.045 32.658 30.064 -4.554 -0.946 -2.386 HAXB CQ0 44 CQ0 HAY HAY H 0 1 N N N -2.662 31.488 33.553 -7.174 -0.592 0.978 HAY CQ0 45 CQ0 HAYA HAYA H 0 0 N N N -0.928 31.045 33.399 -7.811 -1.135 -0.593 HAYA CQ0 46 CQ0 HAYB HAYB H 0 0 N N N -1.413 32.774 33.443 -6.743 -2.201 0.351 HAYB CQ0 47 CQ0 HAZ HAZ H 0 1 N N N -3.233 30.071 31.514 -5.159 1.313 -1.506 HAZ CQ0 48 CQ0 HAZA HAZA H 0 0 N N N -2.408 30.407 29.954 -6.886 0.917 -1.677 HAZA CQ0 49 CQ0 HAZB HAZB H 0 0 N N N -1.510 29.613 31.291 -6.249 1.460 -0.106 HAZB CQ0 50 # 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 CQ0 CAF CAA DOUB Y N 1 CQ0 CAA CAB SING Y N 2 CQ0 CAA HAA SING N N 3 CQ0 CAC CAB DOUB Y N 4 CQ0 CAB CAQ SING N N 5 CQ0 CAD CAC SING Y N 6 CQ0 CAC CAG SING Y N 7 CQ0 CAE CAD DOUB Y N 8 CQ0 CAD HAD SING N N 9 CQ0 CAR CAE SING N N 10 CQ0 CAE CAF SING Y N 11 CQ0 CAF HAF SING N N 12 CQ0 CAH CAG DOUB Y N 13 CQ0 CAG CAL SING Y N 14 CQ0 CAH CAI SING Y N 15 CQ0 CAH HAH SING N N 16 CQ0 NAM CAI DOUB Y N 17 CQ0 CAI NAJ SING Y N 18 CQ0 CAO NAJ SING Y N 19 CQ0 NAJ CAK SING Y N 20 CQ0 CAL CAK DOUB Y N 21 CQ0 CAK HAK SING N N 22 CQ0 CAL HAL SING N N 23 CQ0 NAM NAN SING Y N 24 CQ0 NAN CAO DOUB Y N 25 CQ0 CAO CAP SING N N 26 CQ0 CAZ CAP SING N N 27 CQ0 CAX CAP SING N N 28 CQ0 CAP CAY SING N N 29 CQ0 CAQ HAQ SING N N 30 CQ0 CAQ HAQA SING N N 31 CQ0 CAQ HAQB SING N N 32 CQ0 OAW CAR DOUB N N 33 CQ0 NAS CAR SING N N 34 CQ0 CAT NAS SING N N 35 CQ0 NAS HNAS SING N N 36 CQ0 CAU CAT SING N N 37 CQ0 CAV CAT SING N N 38 CQ0 CAT HAT SING N N 39 CQ0 CAU CAV SING N N 40 CQ0 CAU HAU SING N N 41 CQ0 CAU HAUA SING N N 42 CQ0 CAV HAV SING N N 43 CQ0 CAV HAVA SING N N 44 CQ0 CAX HAX SING N N 45 CQ0 CAX HAXA SING N N 46 CQ0 CAX HAXB SING N N 47 CQ0 CAY HAY SING N N 48 CQ0 CAY HAYA SING N N 49 CQ0 CAY HAYB SING N N 50 CQ0 CAZ HAZ SING N N 51 CQ0 CAZ HAZA SING N N 52 CQ0 CAZ HAZB SING N N 53 # 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 CQ0 SMILES ACDLabs 12.01 "O=C(NC1CC1)c4cc(c3ccn2c(nnc2C(C)(C)C)c3)c(cc4)C" CQ0 SMILES_CANONICAL CACTVS 3.370 "Cc1ccc(cc1c2ccn3c(c2)nnc3C(C)(C)C)C(=O)NC4CC4" CQ0 SMILES CACTVS 3.370 "Cc1ccc(cc1c2ccn3c(c2)nnc3C(C)(C)C)C(=O)NC4CC4" CQ0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1ccc(cc1c2ccn3c(c2)nnc3C(C)(C)C)C(=O)NC4CC4" CQ0 SMILES "OpenEye OEToolkits" 1.7.2 "Cc1ccc(cc1c2ccn3c(c2)nnc3C(C)(C)C)C(=O)NC4CC4" CQ0 InChI InChI 1.03 "InChI=1S/C21H24N4O/c1-13-5-6-15(19(26)22-16-7-8-16)11-17(13)14-9-10-25-18(12-14)23-24-20(25)21(2,3)4/h5-6,9-12,16H,7-8H2,1-4H3,(H,22,26)" CQ0 InChIKey InChI 1.03 QOUXRSOLEJEKEB-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 CQ0 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(3-tert-butyl[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-4-methylbenzamide" CQ0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "3-(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-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 CQ0 "Create component" 2011-05-23 RCSB CQ0 "Modify aromatic_flag" 2011-06-04 RCSB CQ0 "Modify descriptor" 2011-06-04 RCSB #