data_ZYO
# 
_chem_comp.id                                    ZYO 
_chem_comp.name                                  "(6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-6-methyl-4-(5-methyl-1,1-dioxido-1,2,5-thiadiazolidin-2-yl)-7,8-dihydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-1,9(2H,6H)-dione" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H24 Cl F N6 O5 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                        538.980 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZYO 
_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        3OYG 
_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 
ZYO NE   NE   N  0 1 N N N -40.520 31.548 -24.946 -40.520 31.548 -24.946 NE   ZYO 1  
ZYO NF   NF   N  0 1 N N N -38.619 28.371 -19.107 -38.619 28.371 -19.107 NF   ZYO 2  
ZYO NG   NG   N  0 1 N N N -38.954 32.298 -23.139 -38.954 32.298 -23.139 NG   ZYO 3  
ZYO NH   NH   N  0 1 N N N -37.689 34.783 -21.116 -37.689 34.783 -21.116 NH   ZYO 4  
ZYO NI   NI   N  0 1 Y N N -38.384 30.823 -20.420 -38.384 30.823 -20.420 NI   ZYO 5  
ZYO CAA  CAA  C  0 1 N N N -37.634 26.088 -19.347 -37.634 26.088 -19.347 CAA  ZYO 6  
ZYO CAB  CAB  C  0 1 N N N -37.552 29.062 -21.788 -37.552 29.062 -21.788 CAB  ZYO 7  
ZYO CAC  CAC  C  0 1 N N N -40.262 30.096 -25.053 -40.262 30.096 -25.053 CAC  ZYO 8  
ZYO OAD  OAD  O  0 1 N N N -37.274 29.234 -17.454 -37.274 29.234 -17.454 OAD  ZYO 9  
ZYO OAE  OAE  O  0 1 N N N -36.949 34.831 -18.946 -36.949 34.831 -18.946 OAE  ZYO 10 
ZYO OAF  OAF  O  0 1 N N N -41.035 30.974 -22.502 -41.035 30.974 -22.502 OAF  ZYO 11 
ZYO OAG  OAG  O  0 1 N N N -41.348 33.248 -23.530 -41.348 33.248 -23.530 OAG  ZYO 12 
ZYO OAH  OAH  O  0 1 N N N -37.012 32.332 -17.460 -37.012 32.332 -17.460 OAH  ZYO 13 
ZYO FAI  FAI  F  0 1 N N N -42.154 39.078 -21.700 -42.154 39.078 -21.700 FAI  ZYO 14 
ZYO CLAJ CLAJ CL 0 0 N N N -41.223 38.828 -19.034 -41.223 38.828 -19.034 CLAJ ZYO 15 
ZYO CAK  CAK  C  0 1 Y N N -40.464 37.854 -22.820 -40.464 37.854 -22.820 CAK  ZYO 16 
ZYO CAL  CAL  C  0 1 Y N N -39.286 37.132 -22.702 -39.286 37.132 -22.702 CAL  ZYO 17 
ZYO CAM  CAM  C  0 1 Y N N -39.267 37.476 -20.267 -39.267 37.476 -20.267 CAM  ZYO 18 
ZYO CAN  CAN  C  0 1 N N N -38.572 26.992 -18.535 -38.572 26.992 -18.535 CAN  ZYO 19 
ZYO CAO  CAO  C  0 1 N N N -39.401 32.395 -25.443 -39.401 32.395 -25.443 CAO  ZYO 20 
ZYO CAP  CAP  C  0 1 N N N -38.267 32.200 -24.424 -38.267 32.200 -24.424 CAP  ZYO 21 
ZYO CAQ  CAQ  C  0 1 N N N -37.427 36.183 -21.320 -37.427 36.183 -21.320 CAQ  ZYO 22 
ZYO CAR  CAR  C  0 1 N N N -39.471 28.612 -20.303 -39.471 28.612 -20.303 CAR  ZYO 23 
ZYO NAS  NAS  N  0 1 N N N -38.146 34.142 -22.061 -38.146 34.142 -22.061 NAS  ZYO 24 
ZYO CAT  CAT  C  0 1 N N N -37.978 29.449 -18.451 -37.978 29.449 -18.451 CAT  ZYO 25 
ZYO CAU  CAU  C  0 1 Y N N -41.030 38.359 -21.656 -41.030 38.359 -21.656 CAU  ZYO 26 
ZYO CAV  CAV  C  0 1 Y N N -38.711 36.950 -21.444 -38.711 36.950 -21.444 CAV  ZYO 27 
ZYO CAW  CAW  C  0 1 Y N N -40.444 38.176 -20.410 -40.444 38.176 -20.410 CAW  ZYO 28 
ZYO CAX  CAX  C  0 1 Y N N -37.514 31.964 -18.693 -37.514 31.964 -18.693 CAX  ZYO 29 
ZYO CAY  CAY  C  0 1 N N N -38.440 32.829 -22.014 -38.440 32.829 -22.014 CAY  ZYO 30 
ZYO CAZ  CAZ  C  0 1 Y N N -37.964 30.698 -19.074 -37.964 30.698 -19.074 CAZ  ZYO 31 
ZYO CBA  CBA  C  0 1 N N N -37.415 34.188 -19.888 -37.415 34.188 -19.888 CBA  ZYO 32 
ZYO CBB  CBB  C  0 1 Y N N -37.679 32.839 -19.751 -37.679 32.839 -19.751 CBB  ZYO 33 
ZYO CBC  CBC  C  0 1 Y N N -38.209 32.141 -20.826 -38.209 32.141 -20.826 CBC  ZYO 34 
ZYO CBD  CBD  C  0 1 N N S -38.838 29.657 -21.184 -38.838 29.657 -21.184 CBD  ZYO 35 
ZYO SBJ  SBJ  S  0 1 N N N -40.526 31.993 -23.445 -40.526 31.993 -23.445 SBJ  ZYO 36 
ZYO HAA  HAA  H  0 1 N N N -37.619 25.081 -18.904 -37.619 25.081 -18.904 HAA  ZYO 37 
ZYO HAAA HAAA H  0 0 N N N -37.993 26.026 -20.385 -37.993 26.026 -20.385 HAAA ZYO 38 
ZYO HAAB HAAB H  0 0 N N N -36.618 26.509 -19.334 -36.618 26.509 -19.334 HAAB ZYO 39 
ZYO HAB  HAB  H  0 1 N N N -37.804 28.173 -22.384 -37.804 28.173 -22.384 HAB  ZYO 40 
ZYO HABA HABA H  0 0 N N N -37.069 29.811 -22.433 -37.069 29.811 -22.433 HABA ZYO 41 
ZYO HABB HABB H  0 0 N N N -36.864 28.778 -20.978 -36.864 28.778 -20.978 HABB ZYO 42 
ZYO HAC  HAC  H  0 1 N N N -40.135 29.671 -24.047 -40.135 29.670 -24.047 HAC  ZYO 43 
ZYO HACA HACA H  0 0 N N N -41.112 29.608 -25.552 -41.112 29.608 -25.552 HACA ZYO 44 
ZYO HACB HACB H  0 0 N N N -39.347 29.929 -25.640 -39.347 29.929 -25.640 HACB ZYO 45 
ZYO HOAH HOAH H  0 0 N N N -36.804 33.259 -17.466 -36.804 33.259 -17.466 HOAH ZYO 46 
ZYO HAK  HAK  H  0 1 N N N -40.925 38.018 -23.783 -40.925 38.018 -23.783 HAK  ZYO 47 
ZYO HAL  HAL  H  0 1 N N N -38.816 36.713 -23.579 -38.816 36.713 -23.579 HAL  ZYO 48 
ZYO HAM  HAM  H  0 1 N N N -38.798 37.339 -19.304 -38.798 37.339 -19.304 HAM  ZYO 49 
ZYO HAN  HAN  H  0 1 N N N -38.206 27.048 -17.499 -38.206 27.048 -17.499 HAN  ZYO 50 
ZYO HANA HANA H  0 0 N N N -39.585 26.563 -18.553 -39.585 26.563 -18.553 HANA ZYO 51 
ZYO HAO  HAO  H  0 1 N N N -39.085 32.079 -26.448 -39.085 32.079 -26.448 HAO  ZYO 52 
ZYO HAOA HAOA H  0 0 N N N -39.702 33.451 -25.499 -39.702 33.451 -25.499 HAOA ZYO 53 
ZYO HAP  HAP  H  0 1 N N N -37.491 32.972 -24.529 -37.491 32.972 -24.529 HAP  ZYO 54 
ZYO HAPA HAPA H  0 0 N N N -37.775 31.224 -24.547 -37.775 31.224 -24.547 HAPA ZYO 55 
ZYO HAQ  HAQ  H  0 1 N N N -36.858 36.571 -20.462 -36.858 36.571 -20.462 HAQ  ZYO 56 
ZYO HAQA HAQA H  0 0 N N N -36.843 36.308 -22.244 -36.843 36.308 -22.244 HAQA ZYO 57 
ZYO HAR  HAR  H  0 1 N N N -39.577 27.675 -20.869 -39.576 27.675 -20.869 HAR  ZYO 58 
ZYO HARA HARA H  0 0 N N N -40.462 28.962 -19.979 -40.462 28.962 -19.979 HARA ZYO 59 
ZYO HBD  HBD  H  0 1 N N N -39.592 29.954 -21.928 -39.592 29.954 -21.928 HBD  ZYO 60 
# 
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 
ZYO NE   CAC  SING N N 1  
ZYO NE   CAO  SING N N 2  
ZYO NE   SBJ  SING N N 3  
ZYO NF   CAN  SING N N 4  
ZYO NF   CAR  SING N N 5  
ZYO NF   CAT  SING N N 6  
ZYO NG   CAP  SING N N 7  
ZYO NG   CAY  SING N N 8  
ZYO NG   SBJ  SING N N 9  
ZYO NH   CAQ  SING N N 10 
ZYO NH   NAS  SING N N 11 
ZYO NH   CBA  SING N N 12 
ZYO NI   CAZ  SING Y N 13 
ZYO NI   CBC  SING Y N 14 
ZYO NI   CBD  SING N N 15 
ZYO CAA  CAN  SING N N 16 
ZYO CAB  CBD  SING N N 17 
ZYO OAD  CAT  DOUB N N 18 
ZYO OAE  CBA  DOUB N N 19 
ZYO OAF  SBJ  DOUB N N 20 
ZYO OAG  SBJ  DOUB N N 21 
ZYO OAH  CAX  SING N N 22 
ZYO FAI  CAU  SING N N 23 
ZYO CLAJ CAW  SING N N 24 
ZYO CAK  CAL  DOUB Y N 25 
ZYO CAK  CAU  SING Y N 26 
ZYO CAL  CAV  SING Y N 27 
ZYO CAM  CAV  DOUB Y N 28 
ZYO CAM  CAW  SING Y N 29 
ZYO CAO  CAP  SING N N 30 
ZYO CAQ  CAV  SING N N 31 
ZYO CAR  CBD  SING N N 32 
ZYO NAS  CAY  DOUB N N 33 
ZYO CAT  CAZ  SING N N 34 
ZYO CAU  CAW  DOUB Y N 35 
ZYO CAX  CAZ  DOUB Y N 36 
ZYO CAX  CBB  SING Y N 37 
ZYO CAY  CBC  SING N N 38 
ZYO CBA  CBB  SING N N 39 
ZYO CBB  CBC  DOUB Y N 40 
ZYO CAA  HAA  SING N N 41 
ZYO CAA  HAAA SING N N 42 
ZYO CAA  HAAB SING N N 43 
ZYO CAB  HAB  SING N N 44 
ZYO CAB  HABA SING N N 45 
ZYO CAB  HABB SING N N 46 
ZYO CAC  HAC  SING N N 47 
ZYO CAC  HACA SING N N 48 
ZYO CAC  HACB SING N N 49 
ZYO OAH  HOAH SING N N 50 
ZYO CAK  HAK  SING N N 51 
ZYO CAL  HAL  SING N N 52 
ZYO CAM  HAM  SING N N 53 
ZYO CAN  HAN  SING N N 54 
ZYO CAN  HANA SING N N 55 
ZYO CAO  HAO  SING N N 56 
ZYO CAO  HAOA SING N N 57 
ZYO CAP  HAP  SING N N 58 
ZYO CAP  HAPA SING N N 59 
ZYO CAQ  HAQ  SING N N 60 
ZYO CAQ  HAQA SING N N 61 
ZYO CAR  HAR  SING N N 62 
ZYO CAR  HARA SING N N 63 
ZYO CBD  HBD  SING N N 64 
# 
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 
ZYO SMILES           ACDLabs              12.01 "O=S5(=O)N(C1=NN(C(=O)c3c1n2c(C(=O)N(CC)CC2C)c3O)Cc4ccc(F)c(Cl)c4)CCN5C"                                                                                                                  
ZYO SMILES_CANONICAL CACTVS               3.370 "CCN1C[C@H](C)n2c(c(O)c3C(=O)N(Cc4ccc(F)c(Cl)c4)N=C(N5CCN(C)[S]5(=O)=O)c23)C1=O"                                                                                                          
ZYO SMILES           CACTVS               3.370 "CCN1C[CH](C)n2c(c(O)c3C(=O)N(Cc4ccc(F)c(Cl)c4)N=C(N5CCN(C)[S]5(=O)=O)c23)C1=O"                                                                                                           
ZYO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCN1C[C@@H](n2c3c(c(c2C1=O)O)C(=O)N(N=C3N4CC[N@](S4(=O)=O)C)Cc5ccc(c(c5)Cl)F)C"                                                                                                          
ZYO SMILES           "OpenEye OEToolkits" 1.7.0 "CCN1CC(n2c3c(c(c2C1=O)O)C(=O)N(N=C3N4CCN(S4(=O)=O)C)Cc5ccc(c(c5)Cl)F)C"                                                                                                                  
ZYO InChI            InChI                1.03  "InChI=1S/C22H24ClFN6O5S/c1-4-27-10-12(2)30-17-16(19(31)18(30)22(27)33)21(32)28(11-13-5-6-15(24)14(23)9-13)25-20(17)29-8-7-26(3)36(29,34)35/h5-6,9,12,31H,4,7-8,10-11H2,1-3H3/t12-/m0/s1" 
ZYO InChIKey         InChI                1.03  DXTGTNDZQFNYNI-LBPRGKRZSA-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 
ZYO "SYSTEMATIC NAME" ACDLabs 12.01 "(6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-6-methyl-4-(5-methyl-1,1-dioxido-1,2,5-thiadiazolidin-2-yl)-7,8-dihydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-1,9(2H,6H)-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZYO "Create component"     2010-10-04 RCSB 
ZYO "Modify aromatic_flag" 2011-06-04 RCSB 
ZYO "Modify descriptor"    2011-06-04 RCSB 
# 
