data_QNO
# 
_chem_comp.id                                    QNO 
_chem_comp.name                                  "2-NONYL-4-HYDROXYQUINOLINE N-OXIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H25 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-02-19 
_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                        287.397 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QNO 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_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 
QNO C29  C29  C 0  1 N N N 76.544 57.699 158.565 -5.913 -4.102  -8.980 C29  QNO 1  
QNO C28  C28  C 0  1 N N N 76.445 56.833 159.822 -5.481 -3.926  -7.533 C28  QNO 2  
QNO C27  C27  C 0  1 N N N 75.623 57.516 160.928 -4.100 -4.532  -7.282 C27  QNO 3  
QNO C26  C26  C 0  1 N N N 75.077 56.513 161.951 -3.684 -4.382  -5.817 C26  QNO 4  
QNO C25  C25  C 0  1 N N N 73.556 56.424 161.882 -2.285 -4.955  -5.578 C25  QNO 5  
QNO C24  C24  C 0  1 N N N 73.062 55.036 162.277 -1.823 -4.842  -4.121 C24  QNO 6  
QNO C23  C23  C 0  1 N N N 72.503 55.061 163.702 -0.435 -5.439  -3.879 C23  QNO 7  
QNO C22  C22  C 0  1 N N N 71.977 53.707 164.191 0.052  -5.272  -2.436 C22  QNO 8  
QNO C21  C21  C 0  1 N N N 70.714 53.925 165.008 1.469  -5.801  -2.209 C21  QNO 9  
QNO C2   C2   C 0  1 Y N R 70.850 53.555 166.476 1.904  -5.624  -0.751 C2   QNO 10 
QNO C3   C3   C 0  1 Y N N 71.395 52.315 166.839 3.345  -6.116  -0.533 C3   QNO 11 
QNO C4   C4   C 0  1 Y N N 71.496 51.933 168.175 3.437  -7.601  -0.257 C4   QNO 12 
QNO O41  O41  O 0  1 N N N 71.985 50.817 168.485 4.678  -8.168  -0.493 O41  QNO 13 
QNO C5   C5   C 0  1 Y N N 71.004 52.904 169.192 2.409  -8.332  0.228  C5   QNO 14 
QNO C51  C51  C 0  1 Y N N 71.009 52.663 170.553 2.547  -9.757  0.542  C51  QNO 15 
QNO C52  C52  C 0  1 Y N N 70.548 53.624 171.442 1.523  -10.448 1.068  C52  QNO 16 
QNO C62  C62  C 0  1 Y N N 70.000 54.811 170.977 0.267  -9.786  1.335  C62  QNO 17 
QNO C61  C61  C 0  1 Y N N 69.948 55.107 169.620 0.120  -8.483  1.045  C61  QNO 18 
QNO C6   C6   C 0  1 Y N N 70.440 54.180 168.710 1.217  -7.708  0.452  C6   QNO 19 
QNO N1   N1   N 1  1 Y N N 70.383 54.430 167.402 1.008  -6.372  0.122  N1   QNO 20 
QNO OH   OH   O -1 1 N N N 69.904 55.523 167.044 -0.185 -5.719  0.400  OH   QNO 21 
QNO H291 1H29 H 0  0 N N N 76.946 58.712 158.802 -6.902 -3.661  -9.137 H291 QNO 22 
QNO H292 2H29 H 0  0 N N N 77.140 57.204 157.763 -5.968 -5.163  -9.246 H292 QNO 23 
QNO H293 3H29 H 0  0 N N N 75.534 57.993 158.196 -5.210 -3.612  -9.661 H293 QNO 24 
QNO H281 1H28 H 0  0 N N N 77.455 56.539 160.192 -6.221 -4.400  -6.877 H281 QNO 25 
QNO H282 2H28 H 0  0 N N N 76.043 55.820 159.585 -5.469 -2.857  -7.289 H282 QNO 26 
QNO H271 1H27 H 0  0 N N N 74.804 58.136 160.496 -3.362 -4.040  -7.927 H271 QNO 27 
QNO H272 2H27 H 0  0 N N N 76.211 58.321 161.428 -4.110 -5.594  -7.555 H272 QNO 28 
QNO H261 1H26 H 0  0 N N N 75.427 56.750 162.983 -4.414 -4.896  -5.183 H261 QNO 29 
QNO H262 2H26 H 0  0 N N N 75.551 55.511 161.835 -3.700 -3.321  -5.538 H262 QNO 30 
QNO H251 1H25 H 0  0 N N N 73.174 56.724 160.878 -1.565 -4.417  -6.207 H251 QNO 31 
QNO H252 2H25 H 0  0 N N N 73.072 57.220 162.495 -2.256 -6.005  -5.892 H252 QNO 32 
QNO H241 1H24 H 0  0 N N N 73.854 54.261 162.153 -2.562 -5.327  -3.473 H241 QNO 33 
QNO H242 2H24 H 0  0 N N N 72.323 54.633 161.546 -1.810 -3.779  -3.849 H242 QNO 34 
QNO H231 1H23 H 0  0 N N N 71.716 55.845 163.800 -0.431 -6.504  -4.137 H231 QNO 35 
QNO H232 2H23 H 0  0 N N N 73.261 55.466 164.412 0.288  -4.948  -4.542 H232 QNO 36 
QNO H221 1H22 H 0  0 N N N 72.749 53.131 164.752 0.024  -4.204  -2.187 H221 QNO 37 
QNO H222 2H22 H 0  0 N N N 71.820 52.987 163.354 -0.644 -5.773  -1.752 H222 QNO 38 
QNO H211 1H21 H 0  0 N N N 69.854 53.385 164.548 1.524  -6.864  -2.464 H211 QNO 39 
QNO H212 2H21 H 0  0 N N N 70.357 54.976 164.902 2.174  -5.271  -2.861 H212 QNO 40 
QNO H3   H3   H 0  1 N N N 72.408 52.237 166.381 3.776  -5.595  0.332  H3   QNO 41 
QNO H41  H41  H 0  1 N N N 72.054 50.557 169.396 5.357  -7.653  -0.049 H41  QNO 42 
QNO H51  H51  H 0  1 N N N 71.383 51.697 170.932 3.489  -10.260 0.349  H51  QNO 43 
QNO H52  H52  H 0  1 N N N 70.618 53.443 172.528 1.616  -11.502 1.306  H52  QNO 44 
QNO H62  H62  H 0  1 N N N 69.596 55.536 171.703 -0.541 -10.363 1.769  H62  QNO 45 
QNO H61  H61  H 0  1 N N N 69.523 56.063 169.271 -0.828 -7.995  1.246  H61  QNO 46 
# 
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 
QNO C29 C28  SING N N 1  
QNO C29 H291 SING N N 2  
QNO C29 H292 SING N N 3  
QNO C29 H293 SING N N 4  
QNO C28 C27  SING N N 5  
QNO C28 H281 SING N N 6  
QNO C28 H282 SING N N 7  
QNO C27 C26  SING N N 8  
QNO C27 H271 SING N N 9  
QNO C27 H272 SING N N 10 
QNO C26 C25  SING N N 11 
QNO C26 H261 SING N N 12 
QNO C26 H262 SING N N 13 
QNO C25 C24  SING N N 14 
QNO C25 H251 SING N N 15 
QNO C25 H252 SING N N 16 
QNO C24 C23  SING N N 17 
QNO C24 H241 SING N N 18 
QNO C24 H242 SING N N 19 
QNO C23 C22  SING N N 20 
QNO C23 H231 SING N N 21 
QNO C23 H232 SING N N 22 
QNO C22 C21  SING N N 23 
QNO C22 H221 SING N N 24 
QNO C22 H222 SING N N 25 
QNO C21 C2   SING N N 26 
QNO C21 H211 SING N N 27 
QNO C21 H212 SING N N 28 
QNO C2  C3   SING Y N 29 
QNO C2  N1   DOUB Y N 30 
QNO C3  C4   DOUB Y N 31 
QNO C3  H3   SING N N 32 
QNO C4  O41  SING N N 33 
QNO C4  C5   SING Y N 34 
QNO O41 H41  SING N N 35 
QNO C5  C51  DOUB Y N 36 
QNO C5  C6   SING Y N 37 
QNO C51 C52  SING Y N 38 
QNO C51 H51  SING N N 39 
QNO C52 C62  DOUB Y N 40 
QNO C52 H52  SING N N 41 
QNO C62 C61  SING Y N 42 
QNO C62 H62  SING N N 43 
QNO C61 C6   DOUB Y N 44 
QNO C61 H61  SING N N 45 
QNO C6  N1   SING Y N 46 
QNO N1  OH   SING N N 47 
# 
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 
QNO SMILES           ACDLabs              10.04 [O-][n+]2c1ccccc1c(O)cc2CCCCCCCCC                                                                           
QNO InChI            InChI                1.02b InChI=1/C18H25NO2/c1-2-3-4-5-6-7-8-11-15-14-18(20)16-12-9-10-13-17(16)19(15)21/h9-10,12-14,20H,2-8,11H2,1H3 
QNO InChIKey         InChI                1.02b LMBFBUICIQJLPK-UHFFFAOYAS                                                                                   
QNO SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCc1cc(O)c2ccccc2[n+]1[O-]                                                                           
QNO SMILES           CACTVS               3.341 CCCCCCCCCc1cc(O)c2ccccc2[n+]1[O-]                                                                           
QNO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCc1cc(c2ccccc2[n+]1[O-])O                                                                           
QNO SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCc1cc(c2ccccc2[n+]1[O-])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 
QNO "SYSTEMATIC NAME" ACDLabs              10.04 "2-nonylquinolin-4-ol 1-oxide"      
QNO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-nonyl-1-oxido-quinolin-1-ium-4-ol 
# 
