data_XXJ
# 
_chem_comp.id                                    XXJ 
_chem_comp.name                                  "4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-[2-(phenylsulfonyl)ethyl]-1,8-naphthyridine-3-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H20 F2 N4 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-12-23 
_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                        514.501 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XXJ 
_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        5FRO 
_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 
XXJ NAA  NAA  N 0 1 N N N -36.705 30.709 -22.424 0.385  1.312  -1.943 NAA  XXJ 1  
XXJ OAB  OAB  O 0 1 N N N -37.148 33.063 -22.843 2.809  1.956  -1.619 OAB  XXJ 2  
XXJ OAC  OAC  O 0 1 N N N -36.704 33.770 -18.955 3.301  -1.224 0.703  OAC  XXJ 3  
XXJ OAD  OAD  O 0 1 N N N -38.500 25.350 -18.327 -6.678 0.452  -1.979 OAD  XXJ 4  
XXJ OAE  OAE  O 0 1 N N N -39.767 24.899 -20.437 -7.267 -1.552 -0.654 OAE  XXJ 5  
XXJ OAF  OAF  O 0 1 N N N -36.313 31.918 -17.131 1.492  -2.957 1.501  OAF  XXJ 6  
XXJ FAG  FAG  F 0 1 N N N -41.565 38.896 -21.136 10.245 -0.463 1.041  FAG  XXJ 7  
XXJ FAH  FAH  F 0 1 N N N -37.610 36.805 -19.594 6.033  1.542  1.871  FAH  XXJ 8  
XXJ CAI  CAI  C 0 1 Y N N -40.022 30.099 -19.977 -8.592 2.331  2.321  CAI  XXJ 9  
XXJ CAJ  CAJ  C 0 1 Y N N -39.750 29.522 -18.742 -8.002 2.899  1.208  CAJ  XXJ 10 
XXJ CAK  CAK  C 0 1 Y N N -39.893 29.352 -21.141 -8.572 0.959  2.490  CAK  XXJ 11 
XXJ CAL  CAL  C 0 1 Y N N -40.270 37.610 -22.637 8.812  0.048  -0.776 CAL  XXJ 12 
XXJ CAM  CAM  C 0 1 Y N N -39.348 28.194 -18.666 -7.394 2.095  0.262  CAM  XXJ 13 
XXJ CAN  CAN  C 0 1 Y N N -39.490 28.026 -21.066 -7.964 0.155  1.544  CAN  XXJ 14 
XXJ CAO  CAO  C 0 1 Y N N -39.156 36.820 -22.882 7.616  0.559  -1.244 CAO  XXJ 15 
XXJ CAP  CAP  C 0 1 Y N N -35.992 28.041 -18.305 -2.288 -2.452 0.124  CAP  XXJ 16 
XXJ CAQ  CAQ  C 0 1 Y N N -39.588 37.857 -20.344 8.142  0.539  1.473  CAQ  XXJ 17 
XXJ CAR  CAR  C 0 1 Y N N -36.286 28.638 -20.608 -1.721 -0.515 -1.156 CAR  XXJ 18 
XXJ CAS  CAS  C 0 1 N N N -35.955 26.294 -19.932 -4.096 -1.316 -1.196 CAS  XXJ 19 
XXJ CAT  CAT  C 0 1 N N N -37.160 35.743 -22.149 5.380  1.618  -0.868 CAT  XXJ 20 
XXJ CAU  CAU  C 0 1 N N N -37.131 25.653 -20.692 -4.881 -0.439 -0.219 CAU  XXJ 21 
XXJ NAV  NAV  N 0 1 Y N N -36.109 29.387 -17.946 -1.047 -2.575 0.545  NAV  XXJ 22 
XXJ NAW  NAW  N 0 1 N N N -36.947 34.616 -21.213 4.302  0.663  -0.600 NAW  XXJ 23 
XXJ CAX  CAX  C 0 1 N N N -36.920 33.345 -21.670 3.039  0.951  -0.973 CAX  XXJ 24 
XXJ CAY  CAY  C 0 1 Y N N -40.487 38.130 -21.368 9.076  0.037  0.584  CAY  XXJ 25 
XXJ CAZ  CAZ  C 0 1 Y N N -36.089 27.656 -19.636 -2.667 -1.429 -0.732 CAZ  XXJ 26 
XXJ CBA  CBA  C 0 1 N N N -36.621 31.001 -21.129 0.650  0.266  -1.101 CBA  XXJ 27 
XXJ CBB  CBB  C 0 1 Y N N -38.474 37.063 -20.588 6.945  1.052  1.003  CBB  XXJ 28 
XXJ CBC  CBC  C 0 1 Y N N -38.261 36.539 -21.859 6.683  1.061  -0.356 CBC  XXJ 29 
XXJ CBD  CBD  C 0 1 Y N N -39.226 27.447 -19.829 -7.376 0.723  0.430  CBD  XXJ 30 
XXJ CBE  CBE  C 0 1 N N N -36.715 32.335 -20.727 1.942  0.052  -0.600 CBE  XXJ 31 
XXJ CBF  CBF  C 0 1 N N N -36.615 32.615 -19.371 2.177  -1.041 0.270  CBF  XXJ 32 
XXJ CBG  CBG  C 0 1 Y N N -36.402 29.975 -20.217 -0.408 -0.665 -0.695 CBG  XXJ 33 
XXJ CBH  CBH  C 0 1 Y N N -36.309 30.330 -18.877 -0.096 -1.728 0.172  CBH  XXJ 34 
XXJ NBI  NBI  N 0 1 N N N -36.415 31.616 -18.491 1.194  -1.882 0.629  NBI  XXJ 35 
XXJ SBJ  SBJ  S 0 1 N N N -38.712 25.791 -19.777 -6.602 -0.302 -0.777 SBJ  XXJ 36 
XXJ HNAA HNAA H 0 0 N N N -36.620 29.721 -22.549 1.077  1.963  -2.141 HNAA XXJ 37 
XXJ HNAB HNAB H 0 0 N N N -37.589 31.015 -22.778 -0.493 1.401  -2.345 HNAB XXJ 38 
XXJ HOAF HOAF H 0 0 N N N -36.406 32.855 -17.006 2.418  -2.996 1.776  HOAF XXJ 39 
XXJ HAI  HAI  H 0 1 N N N -40.335 31.131 -20.032 -9.062 2.959  3.063  HAI  XXJ 40 
XXJ HAJ  HAJ  H 0 1 N N N -39.851 30.107 -17.840 -8.017 3.970  1.076  HAJ  XXJ 41 
XXJ HAK  HAK  H 0 1 N N N -40.105 29.801 -22.100 -9.032 0.515  3.360  HAK  XXJ 42 
XXJ HAL  HAL  H 0 1 N N N -40.968 37.820 -23.433 9.538  -0.348 -1.470 HAL  XXJ 43 
XXJ HAM  HAM  H 0 1 N N N -39.132 27.746 -17.707 -6.934 2.538  -0.609 HAM  XXJ 44 
XXJ HAN  HAN  H 0 1 N N N -39.381 27.443 -21.969 -7.950 -0.917 1.675  HAN  XXJ 45 
XXJ HAO  HAO  H 0 1 N N N -38.985 36.423 -23.872 7.411  0.567  -2.304 HAO  XXJ 46 
XXJ HAP  HAP  H 0 1 N N N -35.825 27.295 -17.542 -3.029 -3.167 0.450  HAP  XXJ 47 
XXJ HAQ  HAQ  H 0 1 N N N -39.755 38.263 -19.357 8.348  0.532  2.534  HAQ  XXJ 48 
XXJ HAR  HAR  H 0 1 N N N -36.348 28.368 -21.652 -1.987 0.292  -1.823 HAR  XXJ 49 
XXJ HAS  HAS  H 0 1 N N N -35.832 25.753 -18.982 -4.545 -2.308 -1.235 HAS  XXJ 50 
XXJ HASA HASA H 0 0 N N N -35.050 26.169 -20.544 -4.121 -0.866 -2.188 HASA XXJ 51 
XXJ HAT  HAT  H 0 1 N N N -36.263 36.379 -22.129 5.455  1.789  -1.942 HAT  XXJ 52 
XXJ HATA HATA H 0 0 N N N -37.293 35.329 -23.159 5.165  2.560  -0.364 HATA XXJ 53 
XXJ HAU  HAU  H 0 1 N N N -37.240 26.157 -21.664 -4.856 -0.889 0.774  HAU  XXJ 54 
XXJ HAUA HAUA H 0 0 N N N -36.908 24.588 -20.854 -4.432 0.553  -0.179 HAUA XXJ 55 
XXJ HNAW HNAW H 0 0 N N N -36.822 34.797 -20.237 4.497  -0.176 -0.154 HNAW XXJ 56 
# 
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 
XXJ NAA CBA  SING N N 1  
XXJ OAB CAX  DOUB N N 2  
XXJ OAC CBF  DOUB N N 3  
XXJ OAD SBJ  DOUB N N 4  
XXJ OAE SBJ  DOUB N N 5  
XXJ OAF NBI  SING N N 6  
XXJ FAG CAY  SING N N 7  
XXJ FAH CBB  SING N N 8  
XXJ CAI CAJ  DOUB Y N 9  
XXJ CAI CAK  SING Y N 10 
XXJ CAJ CAM  SING Y N 11 
XXJ CAK CAN  DOUB Y N 12 
XXJ CAL CAO  DOUB Y N 13 
XXJ CAL CAY  SING Y N 14 
XXJ CAM CBD  DOUB Y N 15 
XXJ CAN CBD  SING Y N 16 
XXJ CAO CBC  SING Y N 17 
XXJ CAP NAV  DOUB Y N 18 
XXJ CAP CAZ  SING Y N 19 
XXJ CAQ CAY  DOUB Y N 20 
XXJ CAQ CBB  SING Y N 21 
XXJ CAR CAZ  DOUB Y N 22 
XXJ CAR CBG  SING Y N 23 
XXJ CAS CAU  SING N N 24 
XXJ CAS CAZ  SING N N 25 
XXJ CAT NAW  SING N N 26 
XXJ CAT CBC  SING N N 27 
XXJ CAU SBJ  SING N N 28 
XXJ NAV CBH  SING Y N 29 
XXJ NAW CAX  SING N N 30 
XXJ CAX CBE  SING N N 31 
XXJ CBA CBE  DOUB N N 32 
XXJ CBA CBG  SING N N 33 
XXJ CBB CBC  DOUB Y N 34 
XXJ CBD SBJ  SING N N 35 
XXJ CBE CBF  SING N N 36 
XXJ CBF NBI  SING N N 37 
XXJ CBG CBH  DOUB Y N 38 
XXJ CBH NBI  SING N N 39 
XXJ NAA HNAA SING N N 40 
XXJ NAA HNAB SING N N 41 
XXJ OAF HOAF SING N N 42 
XXJ CAI HAI  SING N N 43 
XXJ CAJ HAJ  SING N N 44 
XXJ CAK HAK  SING N N 45 
XXJ CAL HAL  SING N N 46 
XXJ CAM HAM  SING N N 47 
XXJ CAN HAN  SING N N 48 
XXJ CAO HAO  SING N N 49 
XXJ CAP HAP  SING N N 50 
XXJ CAQ HAQ  SING N N 51 
XXJ CAR HAR  SING N N 52 
XXJ CAS HAS  SING N N 53 
XXJ CAS HASA SING N N 54 
XXJ CAT HAT  SING N N 55 
XXJ CAT HATA SING N N 56 
XXJ CAU HAU  SING N N 57 
XXJ CAU HAUA SING N N 58 
XXJ NAW HNAW SING N N 59 
# 
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 
XXJ InChI            InChI                1.03  "InChI=1S/C24H20F2N4O5S/c25-16-7-6-15(19(26)11-16)13-29-23(31)20-21(27)18-10-14(12-28-22(18)30(33)24(20)32)8-9-36(34,35)17-4-2-1-3-5-17/h1-7,10-12,33H,8-9,13,27H2,(H,29,31)" 
XXJ InChIKey         InChI                1.03  GNATXMRYUGEZME-UHFFFAOYSA-N                                                                                                                                                   
XXJ SMILES_CANONICAL CACTVS               3.385 "NC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncc(CC[S](=O)(=O)c4ccccc4)cc13"                                                                                                         
XXJ SMILES           CACTVS               3.385 "NC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncc(CC[S](=O)(=O)c4ccccc4)cc13"                                                                                                         
XXJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)S(=O)(=O)CCc2cc3c(nc2)N(C(=O)C(=C3N)C(=O)NCc4ccc(cc4F)F)O"                                                                                                         
XXJ SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)S(=O)(=O)CCc2cc3c(nc2)N(C(=O)C(=C3N)C(=O)NCc4ccc(cc4F)F)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 
XXJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-[2-(phenylsulfonyl)ethyl]-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 
XXJ "Create component" 2015-12-23 EBI  
XXJ "Initial release"  2016-02-17 RCSB 
# 
