data_73Q # _chem_comp.id 73Q _chem_comp.name "6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 Cl N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-04-10 _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 263.680 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 73Q _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2G01 _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 73Q C1 C1 C 0 1 N N N 25.751 96.738 26.143 3.170 -2.922 0.129 C1 73Q 1 73Q C2 C2 C 0 1 Y N N 25.543 95.270 26.387 2.889 -1.441 0.106 C2 73Q 2 73Q N1 N1 N 0 1 Y N N 25.671 94.294 25.456 3.776 -0.487 0.219 N1 73Q 3 73Q N2 N2 N 0 1 Y N N 25.398 93.077 26.044 3.132 0.759 0.150 N2 73Q 4 73Q C3 C3 C 0 1 N N N 25.435 91.806 25.353 3.786 2.067 0.239 C3 73Q 5 73Q C4 C4 C 0 1 Y N N 25.102 93.246 27.307 1.819 0.550 -0.005 C4 73Q 6 73Q N3 N3 N 0 1 Y N N 24.748 92.361 28.335 0.771 1.424 -0.135 N3 73Q 7 73Q O1 O1 O 0 1 N N N 24.666 91.039 28.080 1.012 2.805 -0.333 O1 73Q 8 73Q C5 C5 C 0 1 Y N N 24.472 92.779 29.606 -0.529 0.944 -0.064 C5 73Q 9 73Q C6 C6 C 0 1 Y N N 24.095 91.941 30.706 -1.581 1.854 0.038 C6 73Q 10 73Q C7 C7 C 0 1 Y N N 23.820 92.401 31.991 -2.880 1.404 0.104 C7 73Q 11 73Q C8 C8 C 0 1 Y N N 23.913 93.810 32.275 -3.162 0.045 0.070 C8 73Q 12 73Q CL CL CL 0 0 N N N 23.599 94.458 33.810 -4.808 -0.501 0.153 CL 73Q 13 73Q C9 C9 C 0 1 Y N N 24.277 94.670 31.234 -2.139 -0.872 -0.030 C9 73Q 14 73Q C10 C10 C 0 1 Y N N 24.555 94.197 29.916 -0.816 -0.429 -0.097 C10 73Q 15 73Q C11 C11 C 0 1 Y N N 24.921 95.133 28.868 0.289 -1.413 -0.201 C11 73Q 16 73Q O2 O2 O 0 1 N N N 24.995 96.380 29.124 0.097 -2.599 -0.404 O2 73Q 17 73Q C12 C12 C 0 1 Y N N 25.189 94.686 27.583 1.633 -0.844 -0.040 C12 73Q 18 73Q H11 1H1 H 0 1 N N N 24.912 97.134 25.552 3.116 -3.285 1.155 H11 73Q 19 73Q H12 2H1 H 0 1 N N N 26.691 96.888 25.592 2.431 -3.442 -0.480 H12 73Q 20 73Q H13 3H1 H 0 1 N N N 25.802 97.267 27.106 4.167 -3.108 -0.270 H13 73Q 21 73Q H31 1H3 H 0 1 N N N 24.546 91.216 25.623 4.072 2.399 -0.759 H31 73Q 22 73Q H32 2H3 H 0 1 N N N 26.342 91.257 25.645 3.097 2.788 0.679 H32 73Q 23 73Q H33 3H3 H 0 1 N N N 25.444 91.979 24.267 4.676 1.986 0.864 H33 73Q 24 73Q HO1 HO1 H 0 1 N N N 24.647 90.898 27.141 1.056 2.947 -1.288 HO1 73Q 25 73Q H6 H6 H 0 1 N N N 24.019 90.879 30.526 -1.376 2.914 0.066 H6 73Q 26 73Q H7 H7 H 0 1 N N N 23.539 91.707 32.769 -3.689 2.116 0.183 H7 73Q 27 73Q H9 H9 H 0 1 N N N 24.350 95.729 31.434 -2.359 -1.929 -0.057 H9 73Q 28 # 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 73Q C1 C2 SING N N 1 73Q C1 H11 SING N N 2 73Q C1 H12 SING N N 3 73Q C1 H13 SING N N 4 73Q C2 N1 DOUB Y N 5 73Q C2 C12 SING Y N 6 73Q N1 N2 SING Y N 7 73Q N2 C3 SING N N 8 73Q N2 C4 SING Y N 9 73Q C3 H31 SING N N 10 73Q C3 H32 SING N N 11 73Q C3 H33 SING N N 12 73Q C4 N3 SING Y N 13 73Q C4 C12 DOUB Y N 14 73Q N3 O1 SING N N 15 73Q N3 C5 SING Y N 16 73Q O1 HO1 SING N N 17 73Q C5 C6 SING Y N 18 73Q C5 C10 DOUB Y N 19 73Q C6 C7 DOUB Y N 20 73Q C6 H6 SING N N 21 73Q C7 C8 SING Y N 22 73Q C7 H7 SING N N 23 73Q C8 CL SING N N 24 73Q C8 C9 DOUB Y N 25 73Q C9 C10 SING Y N 26 73Q C9 H9 SING N N 27 73Q C10 C11 SING Y N 28 73Q C11 O2 DOUB N N 29 73Q C11 C12 SING Y N 30 # 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 73Q SMILES ACDLabs 10.04 "Clc3cc2C(=O)c1c(nn(c1N(O)c2cc3)C)C" 73Q SMILES_CANONICAL CACTVS 3.341 "Cn1nc(C)c2C(=O)c3cc(Cl)ccc3N(O)c12" 73Q SMILES CACTVS 3.341 "Cn1nc(C)c2C(=O)c3cc(Cl)ccc3N(O)c12" 73Q SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c2c(n(n1)C)N(c3ccc(cc3C2=O)Cl)O" 73Q SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c2c(n(n1)C)N(c3ccc(cc3C2=O)Cl)O" 73Q InChI InChI 1.03 "InChI=1S/C12H10ClN3O2/c1-6-10-11(17)8-5-7(13)3-4-9(8)16(18)12(10)15(2)14-6/h3-5,18H,1-2H3" 73Q InChIKey InChI 1.03 AYKGPCNWPACUQV-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 73Q "SYSTEMATIC NAME" ACDLabs 10.04 "6-chloro-9-hydroxy-1,3-dimethyl-1,9-dihydro-4H-pyrazolo[3,4-b]quinolin-4-one" 73Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-chloro-9-hydroxy-1,3-dimethyl-pyrazolo[5,4-b]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 73Q "Create component" 2006-04-10 RCSB 73Q "Modify descriptor" 2011-06-04 RCSB #