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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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                1.02b AYKGPCNWPACUQV-UHFFFAOYAV                                                                
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                                                       
# 
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                
# 
