data_ZYY
# 
_chem_comp.id                                    ZYY 
_chem_comp.name                                  "N-[(6S)-2-(4-fluorobenzyl)-10-hydroxy-6-methyl-8-(1-methylethyl)-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazin-4-yl]-N-methylmethanesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H26 F N5 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                        491.536 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZYY 
_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        3OYE 
_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 
ZYY ND   ND   N 0 1 N N N -39.547 31.853 -22.323 -39.547 31.853 -22.323 ND   ZYY 1  
ZYY NE   NE   N 0 1 N N N -38.138 28.178 -18.947 -38.138 28.178 -18.947 NE   ZYY 2  
ZYY NF   NF   N 0 1 N N N -37.868 34.654 -21.000 -37.868 34.654 -21.000 NF   ZYY 3  
ZYY NG   NG   N 0 1 Y N N -38.426 30.705 -20.009 -38.426 30.705 -20.009 NG   ZYY 4  
ZYY CAA  CAA  C 0 1 N N N -37.359 25.949 -19.627 -37.359 25.949 -19.627 CAA  ZYY 5  
ZYY CAB  CAB  C 0 1 N N N -39.471 26.245 -18.318 -39.471 26.245 -18.318 CAB  ZYY 6  
ZYY CAC  CAC  C 0 1 N N N -38.124 29.527 -21.943 -38.124 29.527 -21.943 CAC  ZYY 7  
ZYY CAD  CAD  C 0 1 N N N -40.688 31.162 -21.676 -40.688 31.162 -21.676 CAD  ZYY 8  
ZYY CAE  CAE  C 0 1 N N N -41.237 33.380 -23.918 -41.237 33.380 -23.918 CAE  ZYY 9  
ZYY OAF  OAF  O 0 1 N N N -37.092 29.237 -17.149 -37.092 29.237 -17.149 OAF  ZYY 10 
ZYY OAG  OAG  O 0 1 N N N -36.752 34.819 -18.991 -36.752 34.819 -18.991 OAG  ZYY 11 
ZYY OAH  OAH  O 0 1 N N N -38.685 32.246 -24.424 -38.685 32.246 -24.424 OAH  ZYY 12 
ZYY OAI  OAI  O 0 1 N N N -40.761 30.818 -24.215 -40.761 30.818 -24.215 OAI  ZYY 13 
ZYY OAJ  OAJ  O 0 1 N N N -36.614 32.159 -17.370 -36.614 32.159 -17.370 OAJ  ZYY 14 
ZYY FAK  FAK  F 0 1 N N N -42.162 39.232 -20.551 -42.162 39.232 -20.551 FAK  ZYY 15 
ZYY CAL  CAL  C 0 1 Y N N -40.769 38.016 -22.006 -40.769 38.016 -22.006 CAL  ZYY 16 
ZYY CAM  CAM  C 0 1 Y N N -40.275 38.196 -19.625 -40.275 38.196 -19.625 CAM  ZYY 17 
ZYY CAN  CAN  C 0 1 Y N N -39.646 37.220 -22.202 -39.646 37.220 -22.202 CAN  ZYY 18 
ZYY CAO  CAO  C 0 1 Y N N -39.139 37.405 -19.811 -39.139 37.405 -19.811 CAO  ZYY 19 
ZYY CAP  CAP  C 0 1 N N N -37.625 36.069 -21.301 -37.625 36.069 -21.301 CAP  ZYY 20 
ZYY CAQ  CAQ  C 0 1 N N N -38.914 28.263 -20.182 -38.914 28.263 -20.182 CAQ  ZYY 21 
ZYY NAR  NAR  N 0 1 N N N -38.490 33.946 -21.810 -38.490 33.946 -21.810 NAR  ZYY 22 
ZYY CAS  CAS  C 0 1 N N N -37.754 29.333 -18.183 -37.754 29.333 -18.183 CAS  ZYY 23 
ZYY CAT  CAT  C 0 1 Y N N -41.075 38.479 -20.727 -41.075 38.479 -20.727 CAT  ZYY 24 
ZYY CAU  CAU  C 0 1 Y N N -38.849 36.922 -21.101 -38.849 36.922 -21.101 CAU  ZYY 25 
ZYY CAV  CAV  C 0 1 Y N N -37.304 31.845 -18.499 -37.304 31.845 -18.499 CAV  ZYY 26 
ZYY CAW  CAW  C 0 1 Y N N -37.826 30.579 -18.784 -37.826 30.579 -18.784 CAW  ZYY 27 
ZYY CAX  CAX  C 0 1 N N N -38.719 32.613 -21.589 -38.719 32.613 -21.589 CAX  ZYY 28 
ZYY CAY  CAY  C 0 1 N N N -37.375 34.106 -19.784 -37.375 34.106 -19.784 CAY  ZYY 29 
ZYY CAZ  CAZ  C 0 1 Y N N -37.603 32.750 -19.510 -37.603 32.750 -19.510 CAZ  ZYY 30 
ZYY CBA  CBA  C 0 1 Y N N -38.290 32.017 -20.428 -38.290 32.017 -20.428 CBA  ZYY 31 
ZYY CBB  CBB  C 0 1 N N N -38.039 26.766 -18.518 -38.039 26.766 -18.518 CBB  ZYY 32 
ZYY CBC  CBC  C 0 1 N N S -39.061 29.621 -20.739 -39.061 29.621 -20.739 CBC  ZYY 33 
ZYY SBH  SBH  S 0 1 N N N -40.058 32.051 -23.757 -40.058 32.051 -23.757 SBH  ZYY 34 
ZYY HAA  HAA  H 0 1 N N N -37.282 24.897 -19.314 -37.282 24.897 -19.314 HAA  ZYY 35 
ZYY HAAA HAAA H 0 0 N N N -37.956 26.014 -20.549 -37.956 26.014 -20.549 HAAA ZYY 36 
ZYY HAAB HAAB H 0 0 N N N -36.352 26.350 -19.813 -36.352 26.350 -19.813 HAAB ZYY 37 
ZYY HAB  HAB  H 0 1 N N N -39.438 25.193 -17.997 -39.438 25.193 -17.997 HAB  ZYY 38 
ZYY HABA HABA H 0 0 N N N -39.976 26.847 -17.548 -39.976 26.847 -17.548 HABA ZYY 39 
ZYY HABB HABB H 0 0 N N N -40.025 26.322 -19.265 -40.025 26.322 -19.265 HABB ZYY 40 
ZYY HAC  HAC  H 0 1 N N N -38.471 28.730 -22.617 -38.471 28.730 -22.617 HAC  ZYY 41 
ZYY HACA HACA H 0 0 N N N -38.121 30.487 -22.481 -38.121 30.487 -22.481 HACA ZYY 42 
ZYY HACB HACB H 0 0 N N N -37.105 29.297 -21.598 -37.105 29.297 -21.597 HACB ZYY 43 
ZYY HAD  HAD  H 0 1 N N N -41.248 30.592 -22.432 -41.248 30.592 -22.432 HAD  ZYY 44 
ZYY HADA HADA H 0 0 N N N -40.311 30.475 -20.904 -40.311 30.475 -20.904 HADA ZYY 45 
ZYY HADB HADB H 0 0 N N N -41.352 31.906 -21.212 -41.352 31.906 -21.212 HADB ZYY 46 
ZYY HAE  HAE  H 0 1 N N N -41.557 33.462 -24.967 -41.557 33.462 -24.967 HAE  ZYY 47 
ZYY HAEA HAEA H 0 0 N N N -42.111 33.173 -23.283 -42.111 33.173 -23.283 HAEA ZYY 48 
ZYY HAEB HAEB H 0 0 N N N -40.770 34.325 -23.602 -40.770 34.325 -23.602 HAEB ZYY 49 
ZYY HOAJ HOAJ H 0 0 N N N -36.486 31.375 -16.848 -36.486 31.375 -16.848 HOAJ ZYY 50 
ZYY HAL  HAL  H 0 1 N N N -41.402 38.275 -22.842 -41.402 38.275 -22.842 HAL  ZYY 51 
ZYY HAM  HAM  H 0 1 N N N -40.527 38.579 -18.647 -40.527 38.579 -18.647 HAM  ZYY 52 
ZYY HAN  HAN  H 0 1 N N N -39.399 36.843 -23.183 -39.399 36.843 -23.183 HAN  ZYY 53 
ZYY HAO  HAO  H 0 1 N N N -38.493 37.168 -18.978 -38.493 37.168 -18.978 HAO  ZYY 54 
ZYY HAP  HAP  H 0 1 N N N -36.832 36.436 -20.632 -36.832 36.436 -20.632 HAP  ZYY 55 
ZYY HAPA HAPA H 0 0 N N N -37.311 36.152 -22.352 -37.311 36.152 -22.352 HAPA ZYY 56 
ZYY HAQ  HAQ  H 0 1 N N N -38.405 27.647 -20.938 -38.405 27.647 -20.938 HAQ  ZYY 57 
ZYY HAQA HAQA H 0 0 N N N -39.923 27.880 -19.968 -39.923 27.880 -19.968 HAQA ZYY 58 
ZYY HBB  HBB  H 0 1 N N N -37.454 26.678 -17.591 -37.454 26.678 -17.590 HBB  ZYY 59 
ZYY HBC  HBC  H 0 1 N N N -40.135 29.842 -20.825 -40.135 29.841 -20.825 HBC  ZYY 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 
ZYY ND  CAD  SING N N 1  
ZYY ND  CAX  SING N N 2  
ZYY ND  SBH  SING N N 3  
ZYY NE  CAQ  SING N N 4  
ZYY NE  CAS  SING N N 5  
ZYY NE  CBB  SING N N 6  
ZYY NF  CAP  SING N N 7  
ZYY NF  NAR  SING N N 8  
ZYY NF  CAY  SING N N 9  
ZYY NG  CAW  SING Y N 10 
ZYY NG  CBA  SING Y N 11 
ZYY NG  CBC  SING N N 12 
ZYY CAA CBB  SING N N 13 
ZYY CAB CBB  SING N N 14 
ZYY CAC CBC  SING N N 15 
ZYY CAE SBH  SING N N 16 
ZYY OAF CAS  DOUB N N 17 
ZYY OAG CAY  DOUB N N 18 
ZYY OAH SBH  DOUB N N 19 
ZYY OAI SBH  DOUB N N 20 
ZYY OAJ CAV  SING N N 21 
ZYY FAK CAT  SING N N 22 
ZYY CAL CAN  DOUB Y N 23 
ZYY CAL CAT  SING Y N 24 
ZYY CAM CAO  SING Y N 25 
ZYY CAM CAT  DOUB Y N 26 
ZYY CAN CAU  SING Y N 27 
ZYY CAO CAU  DOUB Y N 28 
ZYY CAP CAU  SING N N 29 
ZYY CAQ CBC  SING N N 30 
ZYY NAR CAX  DOUB N N 31 
ZYY CAS CAW  SING N N 32 
ZYY CAV CAW  DOUB Y N 33 
ZYY CAV CAZ  SING Y N 34 
ZYY CAX CBA  SING N N 35 
ZYY CAY CAZ  SING N N 36 
ZYY CAZ CBA  DOUB Y N 37 
ZYY CAA HAA  SING N N 38 
ZYY CAA HAAA SING N N 39 
ZYY CAA HAAB SING N N 40 
ZYY CAB HAB  SING N N 41 
ZYY CAB HABA SING N N 42 
ZYY CAB HABB SING N N 43 
ZYY CAC HAC  SING N N 44 
ZYY CAC HACA SING N N 45 
ZYY CAC HACB SING N N 46 
ZYY CAD HAD  SING N N 47 
ZYY CAD HADA SING N N 48 
ZYY CAD HADB SING N N 49 
ZYY CAE HAE  SING N N 50 
ZYY CAE HAEA SING N N 51 
ZYY CAE HAEB SING N N 52 
ZYY OAJ HOAJ SING N N 53 
ZYY CAL HAL  SING N N 54 
ZYY CAM HAM  SING N N 55 
ZYY CAN HAN  SING N N 56 
ZYY CAO HAO  SING N N 57 
ZYY CAP HAP  SING N N 58 
ZYY CAP HAPA SING N N 59 
ZYY CAQ HAQ  SING N N 60 
ZYY CAQ HAQA SING N N 61 
ZYY CBB HBB  SING N N 62 
ZYY CBC HBC  SING N N 63 
# 
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 
ZYY SMILES           ACDLabs              12.01 "O=S(=O)(N(C3=NN(C(=O)c2c3n1c(C(=O)N(CC1C)C(C)C)c2O)Cc4ccc(F)cc4)C)C"                                                                                                     
ZYY SMILES_CANONICAL CACTVS               3.370 "CC(C)N1C[C@H](C)n2c(c(O)c3C(=O)N(Cc4ccc(F)cc4)N=C(N(C)[S](C)(=O)=O)c23)C1=O"                                                                                             
ZYY SMILES           CACTVS               3.370 "CC(C)N1C[CH](C)n2c(c(O)c3C(=O)N(Cc4ccc(F)cc4)N=C(N(C)[S](C)(=O)=O)c23)C1=O"                                                                                              
ZYY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H]1CN(C(=O)c2n1c3c(c2O)C(=O)N(N=C3N(C)S(=O)(=O)C)Cc4ccc(cc4)F)C(C)C"                                                                                                 
ZYY SMILES           "OpenEye OEToolkits" 1.7.0 "CC1CN(C(=O)c2n1c3c(c2O)C(=O)N(N=C3N(C)S(=O)(=O)C)Cc4ccc(cc4)F)C(C)C"                                                                                                     
ZYY InChI            InChI                1.03  "InChI=1S/C22H26FN5O5S/c1-12(2)26-10-13(3)28-17-16(19(29)18(28)22(26)31)21(30)27(11-14-6-8-15(23)9-7-14)24-20(17)25(4)34(5,32)33/h6-9,12-13,29H,10-11H2,1-5H3/t13-/m0/s1" 
ZYY InChIKey         InChI                1.03  ITPCGSTZGSTIFB-ZDUSSCGKSA-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 
ZYY "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(6S)-2-(4-fluorobenzyl)-10-hydroxy-6-methyl-1,9-dioxo-8-(propan-2-yl)-1,2,6,7,8,9-hexahydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazin-4-yl]-N-methylmethanesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZYY "Create component"     2010-10-04 RCSB 
ZYY "Modify aromatic_flag" 2011-06-04 RCSB 
ZYY "Modify descriptor"    2011-06-04 RCSB 
# 
