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 #