data_QUW
# 
_chem_comp.id                                    QUW 
_chem_comp.name                                  "4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-(5-oxidanylpentyl)-1,8-naphthyridine-3-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H22 F2 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-12-22 
_chem_comp.pdbx_modified_date                    2016-02-12 
_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                        432.421 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QUW 
_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        5FRN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
QUW NAA  NAA  N 0 1 N N N -37.278 31.013 -22.341 -0.969  2.075  -1.093 NAA  QUW 1  
QUW OAB  OAB  O 0 1 N N N -37.455 33.387 -22.680 1.490   2.481  -0.664 OAB  QUW 2  
QUW OAC  OAC  O 0 1 N N N -36.648 33.900 -18.789 1.933   -1.367 0.198  OAC  QUW 3  
QUW OAD  OAD  O 0 1 N N N -42.478 26.337 -19.428 -10.537 1.416  1.913  OAD  QUW 4  
QUW OAE  OAE  O 0 1 N N N -36.330 31.926 -17.129 0.084   -3.231 0.342  OAE  QUW 5  
QUW FAF  FAF  F 0 1 N N N -42.001 38.628 -21.278 8.910   -0.967 0.462  FAF  QUW 6  
QUW FAG  FAG  F 0 1 N N N -37.963 37.117 -19.500 4.818   0.650  2.219  FAG  QUW 7  
QUW CAH  CAH  C 0 1 Y N N -40.507 37.454 -22.662 7.435   0.252  -0.936 CAH  QUW 8  
QUW CAI  CAI  C 0 1 Y N N -39.297 36.794 -22.822 6.245   0.935  -1.106 CAI  QUW 9  
QUW CAJ  CAJ  C 0 1 Y N N -36.525 28.037 -18.513 -3.720  -2.134 -0.536 CAJ  QUW 10 
QUW CAK  CAK  C 0 1 Y N N -39.975 37.883 -20.349 6.869   -0.165 1.356  CAK  QUW 11 
QUW CAL  CAL  C 0 1 Y N N -36.947 28.898 -20.697 -3.119  0.137  -0.981 CAL  QUW 12 
QUW CAM  CAM  C 0 1 N N N -41.083 26.608 -19.507 -9.872  1.005  0.717  CAM  QUW 13 
QUW CAN  CAN  C 0 1 N N N -40.297 25.384 -19.051 -8.411  0.679  1.032  CAN  QUW 14 
QUW CAO  CAO  C 0 1 N N N -38.822 25.780 -19.152 -7.699  0.239  -0.249 CAO  QUW 15 
QUW CAP  CAP  C 0 1 N N N -38.370 26.085 -20.575 -6.238  -0.087 0.067  CAP  QUW 16 
QUW CAQ  CAQ  C 0 1 N N N -36.887 26.566 -20.541 -5.525  -0.527 -1.214 CAQ  QUW 17 
QUW CAR  CAR  C 0 1 N N N -37.212 36.019 -21.920 4.070   1.813  -0.234 CAR  QUW 18 
QUW NAS  NAS  N 0 1 Y N N -36.447 29.368 -18.005 -2.470  -2.443 -0.260 NAS  QUW 19 
QUW NAT  NAT  N 0 1 N N N -37.032 34.851 -21.027 2.964   0.856  -0.308 NAT  QUW 20 
QUW CAU  CAU  C 0 1 N N N -37.151 33.605 -21.509 1.701   1.297  -0.475 CAU  QUW 21 
QUW CAV  CAV  C 0 1 Y N N -40.842 37.996 -21.427 7.747   -0.299 0.296  CAV  QUW 22 
QUW CAW  CAW  C 0 1 Y N N -36.786 27.811 -19.871 -4.086  -0.848 -0.903 CAW  QUW 23 
QUW CAX  CAX  C 0 1 N N N -37.048 31.252 -21.048 -0.717  0.775  -0.743 CAX  QUW 24 
QUW CAY  CAY  C 0 1 Y N N -38.766 37.223 -20.511 5.677   0.519  1.185  CAY  QUW 25 
QUW CAZ  CAZ  C 0 1 Y N N -38.429 36.670 -21.742 5.367   1.069  -0.047 CAZ  QUW 26 
QUW CBA  CBA  C 0 1 N N N -36.967 32.560 -20.604 0.581   0.350  -0.431 CBA  QUW 27 
QUW CBB  CBB  C 0 1 N N N -36.720 32.756 -19.246 0.803   -1.002 -0.072 CBB  QUW 28 
QUW CBC  CBC  C 0 1 Y N N -36.868 30.180 -20.192 -1.798  -0.215 -0.683 CBC  QUW 29 
QUW CBD  CBD  C 0 1 Y N N -36.618 30.419 -18.845 -1.499  -1.540 -0.318 CBD  QUW 30 
QUW NBE  NBE  N 0 1 N N N -36.553 31.700 -18.412 -0.201  -1.892 -0.023 NBE  QUW 31 
QUW HNAA HNAA H 0 0 N N N -37.307 30.026 -22.498 -0.259  2.734  -1.054 HNAA QUW 32 
QUW HNAB HNAB H 0 0 N N N -38.153 31.419 -22.604 -1.857  2.335  -1.384 HNAB QUW 33 
QUW HOAD HOAD H 0 0 N N N -42.966 27.101 -19.713 -11.470 1.639  1.788  HOAD QUW 34 
QUW HOAE HOAE H 0 0 N N N -36.314 32.862 -16.970 1.017   -3.397 0.533  HOAE QUW 35 
QUW HAH  HAH  H 0 1 N N N -41.187 37.546 -23.496 8.118   0.144  -1.765 HAH  QUW 36 
QUW HAI  HAI  H 0 1 N N N -39.030 36.378 -23.782 6.003   1.364  -2.066 HAI  QUW 37 
QUW HAJ  HAJ  H 0 1 N N N -36.382 27.199 -17.847 -4.477  -2.902 -0.481 HAJ  QUW 38 
QUW HAK  HAK  H 0 1 N N N -40.240 38.306 -19.391 7.112   -0.594 2.317  HAK  QUW 39 
QUW HAL  HAL  H 0 1 N N N -37.137 28.748 -21.749 -3.376  1.147  -1.264 HAL  QUW 40 
QUW HAM  HAM  H 0 1 N N N -40.815 26.849 -20.546 -10.363 0.119  0.314  HAM  QUW 41 
QUW HAMA HAMA H 0 0 N N N -40.839 27.462 -18.858 -9.915  1.809  -0.017 HAMA QUW 42 
QUW HAN  HAN  H 0 1 N N N -40.555 25.127 -18.013 -7.920  1.565  1.435  HAN  QUW 43 
QUW HANA HANA H 0 0 N N N -40.510 24.526 -19.705 -8.368  -0.125 1.766  HANA QUW 44 
QUW HAO  HAO  H 0 1 N N N -38.659 26.676 -18.535 -8.190  -0.647 -0.651 HAO  QUW 45 
QUW HAOA HAOA H 0 0 N N N -38.212 24.952 -18.763 -7.741  1.043  -0.983 HAOA QUW 46 
QUW HAP  HAP  H 0 1 N N N -38.450 25.177 -21.191 -5.746  0.799  0.469  HAP  QUW 47 
QUW HAPA HAPA H 0 0 N N N -39.005 26.875 -21.003 -6.195  -0.892 0.801  HAPA QUW 48 
QUW HAQ  HAQ  H 0 1 N N N -36.276 25.819 -20.012 -6.017  -1.413 -1.617 HAQ  QUW 49 
QUW HAQA HAQA H 0 0 N N N -36.519 26.678 -21.571 -5.568  0.277  -1.948 HAQA QUW 50 
QUW HAR  HAR  H 0 1 N N N -36.401 36.736 -21.723 4.113   2.391  -1.158 HAR  QUW 51 
QUW HARA HARA H 0 0 N N N -37.151 35.673 -22.962 3.912   2.486  0.609  HARA QUW 52 
QUW HNAT HNAT H 0 0 N N N -36.821 34.992 -20.060 3.140   -0.095 -0.237 HNAT QUW 53 
# 
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 
QUW NAA CAX  SING N N 1  
QUW OAB CAU  DOUB N N 2  
QUW OAC CBB  DOUB N N 3  
QUW OAD CAM  SING N N 4  
QUW OAE NBE  SING N N 5  
QUW FAF CAV  SING N N 6  
QUW FAG CAY  SING N N 7  
QUW CAH CAI  DOUB Y N 8  
QUW CAH CAV  SING Y N 9  
QUW CAI CAZ  SING Y N 10 
QUW CAJ NAS  DOUB Y N 11 
QUW CAJ CAW  SING Y N 12 
QUW CAK CAV  DOUB Y N 13 
QUW CAK CAY  SING Y N 14 
QUW CAL CAW  DOUB Y N 15 
QUW CAL CBC  SING Y N 16 
QUW CAM CAN  SING N N 17 
QUW CAN CAO  SING N N 18 
QUW CAO CAP  SING N N 19 
QUW CAP CAQ  SING N N 20 
QUW CAQ CAW  SING N N 21 
QUW CAR NAT  SING N N 22 
QUW CAR CAZ  SING N N 23 
QUW NAS CBD  SING Y N 24 
QUW NAT CAU  SING N N 25 
QUW CAU CBA  SING N N 26 
QUW CAX CBA  DOUB N N 27 
QUW CAX CBC  SING N N 28 
QUW CAY CAZ  DOUB Y N 29 
QUW CBA CBB  SING N N 30 
QUW CBB NBE  SING N N 31 
QUW CBC CBD  DOUB Y N 32 
QUW CBD NBE  SING N N 33 
QUW NAA HNAA SING N N 34 
QUW NAA HNAB SING N N 35 
QUW OAD HOAD SING N N 36 
QUW OAE HOAE SING N N 37 
QUW CAH HAH  SING N N 38 
QUW CAI HAI  SING N N 39 
QUW CAJ HAJ  SING N N 40 
QUW CAK HAK  SING N N 41 
QUW CAL HAL  SING N N 42 
QUW CAM HAM  SING N N 43 
QUW CAM HAMA SING N N 44 
QUW CAN HAN  SING N N 45 
QUW CAN HANA SING N N 46 
QUW CAO HAO  SING N N 47 
QUW CAO HAOA SING N N 48 
QUW CAP HAP  SING N N 49 
QUW CAP HAPA SING N N 50 
QUW CAQ HAQ  SING N N 51 
QUW CAQ HAQA SING N N 52 
QUW CAR HAR  SING N N 53 
QUW CAR HARA SING N N 54 
QUW NAT HNAT SING N N 55 
# 
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 
QUW InChI            InChI                1.03  "InChI=1S/C21H22F2N4O4/c22-14-6-5-13(16(23)9-14)11-26-20(29)17-18(24)15-8-12(4-2-1-3-7-28)10-25-19(15)27(31)21(17)30/h5-6,8-10,28,31H,1-4,7,11,24H2,(H,26,29)" 
QUW InChIKey         InChI                1.03  KDSNFIUIIYYHGI-UHFFFAOYSA-N                                                                                                                                    
QUW SMILES_CANONICAL CACTVS               3.385 "NC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncc(CCCCCO)cc13"                                                                                                         
QUW SMILES           CACTVS               3.385 "NC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncc(CCCCCO)cc13"                                                                                                         
QUW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1F)F)CNC(=O)C2=C(c3cc(cnc3N(C2=O)O)CCCCCO)N"                                                                                                         
QUW SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1F)F)CNC(=O)C2=C(c3cc(cnc3N(C2=O)O)CCCCCO)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 
QUW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-(5-oxidanylpentyl)-1,8-naphthyridine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QUW "Create component" 2015-12-22 EBI  
QUW "Initial release"  2016-02-17 RCSB 
# 
