data_582 # _chem_comp.id 582 _chem_comp.name "5-ETHYL-3-METHYL-1,5-DIHYDRO-4H-PYRAZOLO[4,3-C]QUINOLIN-4-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-07-11 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 227.262 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 582 _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 ? _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 582 C1 C1 C 0 1 Y N N 20.695 -2.302 9.555 -3.491 -1.028 -0.109 C1 582 1 582 C2 C2 C 0 1 Y N N 19.650 -2.943 10.319 -2.751 0.131 -0.199 C2 582 2 582 C3 C3 C 0 1 Y N N 18.300 -2.411 10.259 -1.362 0.079 -0.148 C3 582 3 582 C4 C4 C 0 1 Y N N 18.032 -1.225 9.458 -0.726 -1.166 -0.004 C4 582 4 582 C5 C5 C 0 1 Y N N 19.059 -0.585 8.763 -1.488 -2.332 0.087 C5 582 5 582 C6 C6 C 0 1 Y N N 20.393 -1.120 8.792 -2.863 -2.257 0.034 C6 582 6 582 N11 N11 N 0 1 N N N 17.222 -3.007 10.941 -0.620 1.243 -0.240 N11 582 7 582 C12 C12 C 0 1 N N N 15.925 -2.516 10.857 0.725 1.235 -0.195 C12 582 8 582 C13 C13 C 0 1 Y N N 15.661 -1.277 10.107 1.458 -0.023 -0.045 C13 582 9 582 C14 C14 C 0 1 Y N N 16.667 -0.659 9.454 0.741 -1.221 0.050 C14 582 10 582 O2 O2 O 0 1 N N N 14.962 -3.013 11.410 1.337 2.284 -0.280 O2 582 11 582 C18 C18 C 0 1 N N N 17.307 -4.238 11.807 -1.319 2.521 -0.391 C18 582 12 582 N1 N1 N 0 1 Y N N 16.120 0.559 8.878 1.648 -2.218 0.179 N1 582 13 582 C23 C23 C 0 1 Y N N 14.461 -0.493 9.887 2.825 -0.355 0.032 C23 582 14 582 C9 C9 C 0 1 N N N 13.060 -0.762 10.398 3.973 0.619 -0.028 C9 582 15 582 N2 N2 N 0 1 Y N N 14.837 0.597 9.146 2.928 -1.649 0.165 N2 582 16 582 C7 C7 C 0 1 N N N 17.460 -5.450 10.878 -1.610 3.110 0.991 C7 582 17 582 H1 H1 H 0 1 N N N 21.696 -2.707 9.556 -4.569 -0.980 -0.145 H1 582 18 582 H2 H2 H 0 1 N N N 19.870 -3.808 10.928 -3.251 1.082 -0.310 H2 582 19 582 H5 H5 H 0 1 N N N 18.851 0.314 8.202 -1.002 -3.290 0.198 H5 582 20 582 H6 H6 H 0 1 N N N 21.177 -0.629 8.235 -3.454 -3.158 0.103 H6 582 21 582 H181 1H18 H 0 0 N N N 18.173 -4.167 12.481 -0.694 3.212 -0.956 H181 582 22 582 H182 2H18 H 0 0 N N N 16.402 -4.338 12.424 -2.257 2.362 -0.923 H182 582 23 582 HN1 HN1 H 0 1 N N N 16.633 1.248 8.366 1.446 -3.162 0.267 HN1 582 24 582 H91 1H9 H 0 1 N N N 13.076 -0.827 11.496 4.217 0.956 0.980 H91 582 25 582 H92 2H9 H 0 1 N N N 12.394 0.057 10.089 4.842 0.130 -0.467 H92 582 26 582 H93 3H9 H 0 1 N N N 12.693 -1.711 9.980 3.691 1.477 -0.639 H93 582 27 582 H71 1H7 H 0 1 N N N 17.497 -5.109 9.833 -2.130 4.061 0.878 H71 582 28 582 H72 2H7 H 0 1 N N N 18.390 -5.984 11.122 -2.235 2.419 1.556 H72 582 29 582 H73 3H7 H 0 1 N N N 16.603 -6.126 11.013 -0.672 3.269 1.523 H73 582 30 # 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 582 C1 C6 SING Y N 1 582 C1 C2 DOUB Y N 2 582 C1 H1 SING N N 3 582 C2 C3 SING Y N 4 582 C2 H2 SING N N 5 582 C3 C4 DOUB Y N 6 582 C3 N11 SING N N 7 582 C4 C5 SING Y N 8 582 C4 C14 SING Y N 9 582 C5 C6 DOUB Y N 10 582 C5 H5 SING N N 11 582 C6 H6 SING N N 12 582 N11 C12 SING N N 13 582 N11 C18 SING N N 14 582 C12 C13 SING N N 15 582 C12 O2 DOUB N N 16 582 C13 C14 DOUB Y N 17 582 C13 C23 SING Y N 18 582 C14 N1 SING Y N 19 582 C18 C7 SING N N 20 582 C18 H181 SING N N 21 582 C18 H182 SING N N 22 582 N1 N2 SING Y N 23 582 N1 HN1 SING N N 24 582 C23 N2 DOUB Y N 25 582 C23 C9 SING N N 26 582 C9 H91 SING N N 27 582 C9 H92 SING N N 28 582 C9 H93 SING N N 29 582 C7 H71 SING N N 30 582 C7 H72 SING N N 31 582 C7 H73 SING N N 32 # 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 582 SMILES ACDLabs 10.04 "O=C2N(c1c(cccc1)c3c2c(nn3)C)CC" 582 SMILES_CANONICAL CACTVS 3.341 "CCN1C(=O)c2c(C)n[nH]c2c3ccccc13" 582 SMILES CACTVS 3.341 "CCN1C(=O)c2c(C)n[nH]c2c3ccccc13" 582 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCN1c2ccccc2-c3c(c(n[nH]3)C)C1=O" 582 SMILES "OpenEye OEToolkits" 1.5.0 "CCN1c2ccccc2-c3c(c(n[nH]3)C)C1=O" 582 InChI InChI 1.03 "InChI=1S/C13H13N3O/c1-3-16-10-7-5-4-6-9(10)12-11(13(16)17)8(2)14-15-12/h4-7H,3H2,1-2H3,(H,14,15)" 582 InChIKey InChI 1.03 ASEHARDUZDZEKS-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 582 "SYSTEMATIC NAME" ACDLabs 10.04 "5-ethyl-3-methyl-1,5-dihydro-4H-pyrazolo[4,3-c]quinolin-4-one" 582 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-ethyl-3-methyl-1H-pyrazolo[4,5-c]quinolin-4-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 582 "Create component" 2007-07-11 RCSB 582 "Modify aromatic_flag" 2011-06-04 RCSB 582 "Modify descriptor" 2011-06-04 RCSB #