data_ZYP
# 
_chem_comp.id                                    ZYP 
_chem_comp.name                                  "5-(1,1-dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H19 F N4 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-10-04 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        430.453 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZYP 
_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        3OYF 
_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 
ZYP OAA  OAA  O 0 1 N N N -35.645 34.075 -18.425 0.804  3.651  0.188  OAA  ZYP 1  
ZYP OAB  OAB  O 0 1 N N N -39.816 29.373 -21.754 -1.434 -1.690 2.007  OAB  ZYP 2  
ZYP OAC  OAC  O 0 1 N N N -39.349 31.055 -23.463 -3.106 -3.163 0.925  OAC  ZYP 3  
ZYP OAD  OAD  O 0 1 N N N -35.932 32.017 -17.416 -1.630 3.946  0.138  OAD  ZYP 4  
ZYP FAE  FAE  F 0 1 N N N -41.094 38.673 -20.360 7.158  -1.613 -0.112 FAE  ZYP 5  
ZYP CAF  CAF  C 0 1 Y N N -36.729 27.395 -18.988 -5.438 0.745  -0.297 CAF  ZYP 6  
ZYP CAG  CAG  C 0 1 Y N N -36.353 27.999 -17.774 -5.313 2.124  -0.159 CAG  ZYP 7  
ZYP CAH  CAH  C 0 1 Y N N -39.171 37.494 -19.552 5.741  -0.066 -1.214 CAH  ZYP 8  
ZYP CAI  CAI  C 0 1 Y N N -39.911 37.361 -21.849 5.664  -0.296 1.171  CAI  ZYP 9  
ZYP CAJ  CAJ  C 0 1 Y N N -38.126 36.621 -19.874 4.757  0.901  -1.152 CAJ  ZYP 10 
ZYP CAK  CAK  C 0 1 Y N N -38.882 36.501 -22.159 4.679  0.672  1.231  CAK  ZYP 11 
ZYP CAL  CAL  C 0 1 Y N N -36.970 28.222 -20.108 -4.318 -0.043 -0.335 CAL  ZYP 12 
ZYP CAM  CAM  C 0 1 N N N -36.746 29.744 -24.625 -0.663 -3.111 -1.872 CAM  ZYP 13 
ZYP CAN  CAN  C 0 1 N N N -37.707 28.625 -25.074 -0.752 -4.263 -0.875 CAN  ZYP 14 
ZYP CAO  CAO  C 0 1 N N N -36.280 29.576 -23.188 -1.864 -2.178 -1.728 CAO  ZYP 15 
ZYP CAP  CAP  C 0 1 N N N -36.917 35.108 -21.601 3.152  2.325  0.137  CAP  ZYP 16 
ZYP CAQ  CAQ  C 0 1 N N N -38.939 28.518 -24.152 -0.520 -3.738 0.546  CAQ  ZYP 17 
ZYP NAR  NAR  N 0 1 Y N N -36.210 29.333 -17.676 -4.139 2.705  -0.064 NAR  ZYP 18 
ZYP NAS  NAS  N 0 1 Y N N -36.895 31.855 -20.925 -0.674 0.475  -0.167 NAS  ZYP 19 
ZYP NAT  NAT  N 0 1 N N N -36.264 34.816 -20.371 1.836  1.690  0.032  NAT  ZYP 20 
ZYP CAU  CAU  C 0 1 N N N -36.272 33.848 -19.469 0.719  2.444  0.069  CAU  ZYP 21 
ZYP CAV  CAV  C 0 1 Y N N -40.063 37.840 -20.562 6.196  -0.667 -0.052 CAV  ZYP 22 
ZYP CAW  CAW  C 0 1 Y N N -37.985 36.120 -21.186 4.226  1.270  0.070  CAW  ZYP 23 
ZYP CAX  CAX  C 0 1 Y N N -36.295 31.513 -18.643 -1.740 2.601  0.004  CAX  ZYP 24 
ZYP CAY  CAY  C 0 1 Y N N -36.530 32.371 -19.751 -0.606 1.804  -0.036 CAY  ZYP 25 
ZYP CAZ  CAZ  C 0 1 Y N N -37.061 30.498 -21.048 -1.819 -0.167 -0.266 CAZ  ZYP 26 
ZYP CBA  CBA  C 0 1 Y N N -36.824 29.617 -19.988 -3.069 0.585  -0.234 CBA  ZYP 27 
ZYP CBB  CBB  C 0 1 Y N N -36.442 30.139 -18.751 -3.014 1.993  -0.096 CBB  ZYP 28 
ZYP NBC  NBC  N 0 1 N N N -37.396 29.959 -22.294 -1.837 -1.546 -0.400 NBC  ZYP 29 
ZYP SBD  SBD  S 0 1 N N N -38.903 29.784 -22.841 -1.830 -2.537 0.937  SBD  ZYP 30 
ZYP HOAD HOAD H 0 0 N N N -35.730 32.941 -17.500 -1.569 4.421  -0.702 HOAD ZYP 31 
ZYP HAF  HAF  H 0 1 N N N -36.831 26.322 -19.062 -6.417 0.295  -0.369 HAF  ZYP 32 
ZYP HAG  HAG  H 0 1 N N N -36.176 27.381 -16.906 -6.205 2.732  -0.131 HAG  ZYP 33 
ZYP HAH  HAH  H 0 1 N N N -39.282 37.886 -18.552 6.153  -0.357 -2.170 HAH  ZYP 34 
ZYP HAI  HAI  H 0 1 N N N -40.606 37.664 -22.618 6.018  -0.763 2.078  HAI  ZYP 35 
ZYP HAJ  HAJ  H 0 1 N N N -37.420 36.328 -19.111 4.402  1.370  -2.058 HAJ  ZYP 36 
ZYP HAK  HAK  H 0 1 N N N -38.778 36.125 -23.166 4.264  0.961  2.185  HAK  ZYP 37 
ZYP HAL  HAL  H 0 1 N N N -37.265 27.786 -21.051 -4.395 -1.115 -0.442 HAL  ZYP 38 
ZYP HAM  HAM  H 0 1 N N N -35.863 29.727 -25.281 0.253  -2.548 -1.690 HAM  ZYP 39 
ZYP HAMA HAMA H 0 0 N N N -37.271 30.707 -24.710 -0.641 -3.513 -2.885 HAMA ZYP 40 
ZYP HAN  HAN  H 0 1 N N N -38.050 28.845 -26.096 -1.740 -4.719 -0.936 HAN  ZYP 41 
ZYP HANA HANA H 0 0 N N N -37.167 27.667 -25.051 0.006  -5.009 -1.114 HANA ZYP 42 
ZYP HAO  HAO  H 0 1 N N N -35.996 28.529 -23.006 -1.820 -1.407 -2.497 HAO  ZYP 43 
ZYP HAOA HAOA H 0 0 N N N -35.410 30.221 -22.998 -2.784 -2.751 -1.839 HAOA ZYP 44 
ZYP HAP  HAP  H 0 1 N N N -36.222 35.530 -22.342 3.282  3.029  -0.686 HAP  ZYP 45 
ZYP HAPA HAPA H 0 0 N N N -37.361 34.208 -22.051 3.224  2.858  1.085  HAPA ZYP 46 
ZYP HAQ  HAQ  H 0 1 N N N -39.847 28.659 -24.756 -0.558 -4.566 1.254  HAQ  ZYP 47 
ZYP HAQA HAQA H 0 0 N N N -38.946 27.523 -23.684 0.454  -3.251 0.603  HAQA ZYP 48 
ZYP HNAT HNAT H 0 0 N N N -35.623 35.541 -20.119 1.768  0.727  -0.063 HNAT ZYP 49 
# 
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 
ZYP OAA CAU  DOUB N N 1  
ZYP OAB SBD  DOUB N N 2  
ZYP OAC SBD  DOUB N N 3  
ZYP OAD CAX  SING N N 4  
ZYP FAE CAV  SING N N 5  
ZYP CAF CAG  DOUB Y N 6  
ZYP CAF CAL  SING Y N 7  
ZYP CAG NAR  SING Y N 8  
ZYP CAH CAJ  DOUB Y N 9  
ZYP CAH CAV  SING Y N 10 
ZYP CAI CAK  SING Y N 11 
ZYP CAI CAV  DOUB Y N 12 
ZYP CAJ CAW  SING Y N 13 
ZYP CAK CAW  DOUB Y N 14 
ZYP CAL CBA  DOUB Y N 15 
ZYP CAM CAN  SING N N 16 
ZYP CAM CAO  SING N N 17 
ZYP CAN CAQ  SING N N 18 
ZYP CAO NBC  SING N N 19 
ZYP CAP NAT  SING N N 20 
ZYP CAP CAW  SING N N 21 
ZYP CAQ SBD  SING N N 22 
ZYP NAR CBB  DOUB Y N 23 
ZYP NAS CAY  SING Y N 24 
ZYP NAS CAZ  DOUB Y N 25 
ZYP NAT CAU  SING N N 26 
ZYP CAU CAY  SING N N 27 
ZYP CAX CAY  DOUB Y N 28 
ZYP CAX CBB  SING Y N 29 
ZYP CAZ CBA  SING Y N 30 
ZYP CAZ NBC  SING N N 31 
ZYP CBA CBB  SING Y N 32 
ZYP NBC SBD  SING N N 33 
ZYP OAD HOAD SING N N 34 
ZYP CAF HAF  SING N N 35 
ZYP CAG HAG  SING N N 36 
ZYP CAH HAH  SING N N 37 
ZYP CAI HAI  SING N N 38 
ZYP CAJ HAJ  SING N N 39 
ZYP CAK HAK  SING N N 40 
ZYP CAL HAL  SING N N 41 
ZYP CAM HAM  SING N N 42 
ZYP CAM HAMA SING N N 43 
ZYP CAN HAN  SING N N 44 
ZYP CAN HANA SING N N 45 
ZYP CAO HAO  SING N N 46 
ZYP CAO HAOA SING N N 47 
ZYP CAP HAP  SING N N 48 
ZYP CAP HAPA SING N N 49 
ZYP CAQ HAQ  SING N N 50 
ZYP CAQ HAQA SING N N 51 
ZYP NAT HNAT SING N N 52 
# 
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 
ZYP SMILES           ACDLabs              12.01 "O=S4(=O)N(c2nc(C(=O)NCc1ccc(F)cc1)c(O)c3ncccc23)CCCC4"                                                                                              
ZYP SMILES_CANONICAL CACTVS               3.370 "Oc1c(nc(N2CCCC[S]2(=O)=O)c3cccnc13)C(=O)NCc4ccc(F)cc4"                                                                                              
ZYP SMILES           CACTVS               3.370 "Oc1c(nc(N2CCCC[S]2(=O)=O)c3cccnc13)C(=O)NCc4ccc(F)cc4"                                                                                              
ZYP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(c(c(nc2N3CCCCS3(=O)=O)C(=O)NCc4ccc(cc4)F)O)nc1"                                                                                              
ZYP SMILES           "OpenEye OEToolkits" 1.7.0 "c1cc2c(c(c(nc2N3CCCCS3(=O)=O)C(=O)NCc4ccc(cc4)F)O)nc1"                                                                                              
ZYP InChI            InChI                1.03  "InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)" 
ZYP InChIKey         InChI                1.03  DIDKWCOCQJWMDJ-UHFFFAOYSA-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 
ZYP "SYSTEMATIC NAME" ACDLabs              12.01 "5-(1,1-dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide"       
ZYP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "5-(1,1-dioxo-1,2-thiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-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 
ZYP "Create component"     2010-10-04 RCSB 
ZYP "Modify aromatic_flag" 2011-06-04 RCSB 
ZYP "Modify descriptor"    2011-06-04 RCSB 
# 
