data_AVR # _chem_comp.id AVR _chem_comp.name "(2R)-2-amino-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H17 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(R)-2-amino-1-(2-isopropylpyrazolo[1,5-a]pyridin-3-yl)propan-1-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-11 _chem_comp.pdbx_modified_date 2020-06-17 _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 231.294 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AVR _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 3IJG _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 AVR C C C 0 1 N N N 14.014 43.395 15.594 -1.231 -0.973 0.524 C AVR 1 AVR N N N 0 1 N N N 11.995 43.560 14.275 -3.299 -2.083 -0.105 N AVR 2 AVR O O O 0 1 N N N 14.782 43.859 14.751 -1.505 -1.246 1.676 O AVR 3 AVR N1 N1 N 0 1 Y N N 14.690 40.483 17.738 0.878 1.812 -0.220 N1 AVR 4 AVR C2 C2 C 0 1 Y N N 13.978 41.064 16.770 -0.310 1.315 -0.001 C2 AVR 5 AVR C3 C3 C 0 1 Y N N 14.494 42.339 16.590 -0.184 -0.067 0.244 C3 AVR 6 AVR C4 C4 C 0 1 Y N N 15.526 42.467 17.508 1.193 -0.371 0.155 C4 AVR 7 AVR N5 N5 N 0 1 Y N N 15.567 41.234 18.175 1.838 0.797 -0.132 N5 AVR 8 AVR C6 C6 C 0 1 Y N N 16.526 41.037 19.176 3.192 0.810 -0.278 C6 AVR 9 AVR C7 C7 C 0 1 Y N N 17.407 42.063 19.498 3.913 -0.327 -0.142 C7 AVR 10 AVR C8 C8 C 0 1 Y N N 17.350 43.283 18.835 3.273 -1.538 0.152 C8 AVR 11 AVR C9 C9 C 0 1 Y N N 16.410 43.491 17.832 1.916 -1.560 0.300 C9 AVR 12 AVR CA CA C 0 1 N N R 12.545 43.814 15.616 -2.003 -1.605 -0.605 CA AVR 13 AVR CB CB C 0 1 N N N 12.509 45.307 15.947 -1.208 -2.783 -1.170 CB AVR 14 AVR C10 C10 C 0 1 N N N 12.783 40.472 16.013 -1.602 2.092 -0.009 C10 AVR 15 AVR C11 C11 C 0 1 N N N 11.505 40.643 16.840 -1.545 3.186 1.059 C11 AVR 16 AVR C12 C12 C 0 1 N N N 13.014 38.993 15.695 -1.804 2.730 -1.384 C12 AVR 17 AVR HN HN H 0 1 N N N 11.031 43.824 14.254 -3.862 -2.453 -0.855 HN AVR 18 AVR HNA HNA H 0 1 N N N 12.502 44.096 13.600 -3.174 -2.769 0.625 HNA AVR 19 AVR H6 H6 H 0 1 N N N 16.581 40.092 19.696 3.696 1.738 -0.505 H6 AVR 20 AVR H7 H7 H 0 1 N N N 18.144 41.910 20.272 4.986 -0.300 -0.261 H7 AVR 21 AVR H8 H8 H 0 1 N N N 18.038 44.072 19.100 3.848 -2.446 0.260 H8 AVR 22 AVR H9 H9 H 0 1 N N N 16.367 44.436 17.311 1.406 -2.485 0.527 H9 AVR 23 AVR HA HA H 0 1 N N N 11.954 43.259 16.359 -2.167 -0.867 -1.390 HA AVR 24 AVR HB HB H 0 1 N N N 11.465 45.652 15.973 -1.044 -3.521 -0.385 HB AVR 25 AVR HBA HBA H 0 1 N N N 12.976 45.476 16.929 -1.766 -3.240 -1.987 HBA AVR 26 AVR HBB HBB H 0 1 N N N 13.061 45.866 15.177 -0.247 -2.428 -1.542 HBB AVR 27 AVR H10 H10 H 0 1 N N N 12.672 41.012 15.061 -2.432 1.418 0.205 H10 AVR 28 AVR H11 H11 H 0 1 N N N 10.653 40.216 16.291 -1.400 2.731 2.038 H11 AVR 29 AVR H11A H11A H 0 0 N N N 11.619 40.122 17.802 -0.715 3.860 0.845 H11A AVR 30 AVR H11B H11B H 0 0 N N N 11.326 41.713 17.021 -2.479 3.748 1.053 H11B AVR 31 AVR H12 H12 H 0 1 N N N 12.144 38.594 15.153 -1.845 1.951 -2.145 H12 AVR 32 AVR H12A H12A H 0 0 N N N 13.914 38.888 15.071 -2.739 3.292 -1.390 H12A AVR 33 AVR H12B H12B H 0 0 N N N 13.150 38.434 16.632 -0.974 3.404 -1.598 H12B AVR 34 # # 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 AVR C O DOUB N N 1 AVR C C3 SING N N 2 AVR C CA SING N N 3 AVR N CA SING N N 4 AVR N1 C2 DOUB Y N 5 AVR N1 N5 SING Y N 6 AVR C2 C3 SING Y N 7 AVR C2 C10 SING N N 8 AVR C3 C4 DOUB Y N 9 AVR C4 N5 SING Y N 10 AVR C4 C9 SING Y N 11 AVR N5 C6 SING Y N 12 AVR C6 C7 DOUB Y N 13 AVR C7 C8 SING Y N 14 AVR C8 C9 DOUB Y N 15 AVR CA CB SING N N 16 AVR C10 C11 SING N N 17 AVR C10 C12 SING N N 18 AVR N HN SING N N 19 AVR N HNA SING N N 20 AVR C6 H6 SING N N 21 AVR C7 H7 SING N N 22 AVR C8 H8 SING N N 23 AVR C9 H9 SING N N 24 AVR CA HA SING N N 25 AVR CB HB SING N N 26 AVR CB HBA SING N N 27 AVR CB HBB SING N N 28 AVR C10 H10 SING N N 29 AVR C11 H11 SING N N 30 AVR C11 H11A SING N N 31 AVR C11 H11B SING N N 32 AVR C12 H12 SING N N 33 AVR C12 H12A SING N N 34 AVR C12 H12B SING N N 35 # # 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 AVR SMILES ACDLabs 11.02 "O=C(c1c2ccccn2nc1C(C)C)C(N)C" AVR SMILES_CANONICAL CACTVS 3.352 "CC(C)c1nn2ccccc2c1C(=O)[C@@H](C)N" AVR SMILES CACTVS 3.352 "CC(C)c1nn2ccccc2c1C(=O)[CH](C)N" AVR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H](C(=O)c1c2ccccn2nc1C(C)C)N" AVR SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)c1c(c2ccccn2n1)C(=O)C(C)N" AVR InChI InChI 1.03 "InChI=1S/C13H17N3O/c1-8(2)12-11(13(17)9(3)14)10-6-4-5-7-16(10)15-12/h4-9H,14H2,1-3H3/t9-/m1/s1" AVR InChIKey InChI 1.03 JLKPIOQFGACSJO-SECBINFHSA-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 AVR "SYSTEMATIC NAME" ACDLabs 11.02 "(2R)-2-amino-1-[2-(propan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one" AVR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R)-2-azanyl-1-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)propan-1-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AVR "Create component" 2009-09-11 RCSB AVR "Modify aromatic_flag" 2011-06-04 RCSB AVR "Modify descriptor" 2011-06-04 RCSB AVR "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AVR _pdbx_chem_comp_synonyms.name "(R)-2-amino-1-(2-isopropylpyrazolo[1,5-a]pyridin-3-yl)propan-1-one" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##