data_ZZX
# 
_chem_comp.id                                    ZZX 
_chem_comp.name                                  "(6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-N,6-dimethyl-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-4-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H21 Cl F N5 O4" 
_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                        461.874 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZZX 
_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        3OYB 
_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 
ZZX CAA  CAA  C  0 1 N N N -37.928 26.241 -19.266 6.330  2.256  -2.243 CAA  ZZX 1  
ZZX CAB  CAB  C  0 1 N N N -39.908 31.791 -25.497 1.423  -4.811 -1.208 CAB  ZZX 2  
ZZX CAC  CAC  C  0 1 N N N -38.172 29.204 -21.859 3.014  -2.270 -0.902 CAC  ZZX 3  
ZZX OAD  OAD  O  0 1 N N N -40.702 31.726 -22.851 1.809  -3.607 1.174  OAD  ZZX 4  
ZZX OAE  OAE  O  0 1 N N N -37.503 29.312 -17.516 4.271  2.991  0.212  OAE  ZZX 5  
ZZX OAF  OAF  O  0 1 N N N -37.103 34.891 -19.054 -1.293 1.731  1.887  OAF  ZZX 6  
ZZX OAG  OAG  O  0 1 N N N -37.191 32.303 -17.528 1.408  3.117  1.111  OAG  ZZX 7  
ZZX FAH  FAH  F  0 1 N N N -42.272 39.392 -21.582 -6.204 -0.039 -2.263 FAH  ZZX 8  
ZZX CLAI CLAI CL 0 0 N N N -41.279 38.907 -18.933 -5.501 2.524  -0.985 CLAI ZZX 9  
ZZX CAJ  CAJ  C  0 1 Y N N -40.656 38.146 -22.793 -4.899 -1.426 -0.853 CAJ  ZZX 10 
ZZX CAK  CAK  C  0 1 Y N N -39.515 37.347 -22.748 -4.027 -1.559 0.211  CAK  ZZX 11 
ZZX CAL  CAL  C  0 1 Y N N -39.471 37.546 -20.321 -4.060 0.813  0.540  CAL  ZZX 12 
ZZX CAM  CAM  C  0 1 N N N -38.894 27.109 -18.480 6.256  1.503  -0.913 CAM  ZZX 13 
ZZX CAN  CAN  C  0 1 N N N -37.705 36.238 -21.390 -2.657 -0.588 2.067  CAN  ZZX 14 
ZZX CAO  CAO  C  0 1 N N N -39.893 28.693 -20.192 4.505  -0.287 -1.191 CAO  ZZX 15 
ZZX NAP  NAP  N  0 1 N N N -38.574 34.210 -22.055 -0.703 -1.587 1.230  NAP  ZZX 16 
ZZX NAQ  NAQ  N  0 1 N N N -39.155 32.396 -24.367 0.853  -3.516 -0.829 NAQ  ZZX 17 
ZZX CAR  CAR  C  0 1 N N N -39.627 32.243 -23.119 1.107  -2.999 0.390  CAR  ZZX 18 
ZZX CAS  CAS  C  0 1 N N N -38.295 29.529 -18.443 4.012  1.828  -0.040 CAS  ZZX 19 
ZZX CAT  CAT  C  0 1 Y N N -41.184 38.615 -21.603 -5.352 -0.171 -1.223 CAT  ZZX 20 
ZZX CAU  CAU  C  0 1 Y N N -38.947 37.060 -21.513 -3.608 -0.440 0.907  CAU  ZZX 21 
ZZX CAV  CAV  C  0 1 Y N N -40.600 38.315 -20.388 -4.932 0.950  -0.524 CAV  ZZX 22 
ZZX CAW  CAW  C  0 1 Y N N -37.783 32.007 -18.723 1.600  1.799  0.853  CAW  ZZX 23 
ZZX CAX  CAX  C  0 1 N N N -38.887 32.913 -21.957 0.531  -1.693 0.772  CAX  ZZX 24 
ZZX CAY  CAY  C  0 1 Y N N -38.294 30.767 -19.077 2.738  1.221  0.351  CAY  ZZX 25 
ZZX CAZ  CAZ  C  0 1 N N N -37.665 34.243 -19.939 -0.700 0.725  1.539  CAZ  ZZX 26 
ZZX CBA  CBA  C  0 1 Y N N -37.973 32.903 -19.758 0.677  0.766  1.048  CBA  ZZX 27 
ZZX CBB  CBB  C  0 1 Y N N -38.601 32.224 -20.783 1.303  -0.449 0.662  CBB  ZZX 28 
ZZX CBC  CBC  C  0 1 N N S -39.371 29.772 -21.104 3.620  -1.050 -0.206 CBC  ZZX 29 
ZZX NBD  NBD  N  0 1 N N N -38.973 28.462 -19.061 4.887  1.030  -0.696 NBD  ZZX 30 
ZZX NBE  NBE  N  0 1 N N N -38.008 34.838 -21.156 -1.277 -0.501 1.582  NBE  ZZX 31 
ZZX NBF  NBF  N  0 1 Y N N -38.804 30.904 -20.375 2.544  -0.167 0.260  NBF  ZZX 32 
ZZX HAA  HAA  H  0 1 N N N -37.885 25.238 -18.815 7.349  2.608  -2.405 HAA  ZZX 33 
ZZX HAAA HAAA H  0 0 N N N -38.272 26.160 -20.308 6.043  1.589  -3.055 HAAA ZZX 34 
ZZX HAAB HAAB H  0 0 N N N -36.926 26.695 -19.245 5.652  3.109  -2.216 HAAB ZZX 35 
ZZX HAB  HAB  H  0 1 N N N -39.389 32.009 -26.442 1.111  -5.062 -2.221 HAB  ZZX 36 
ZZX HABA HABA H  0 0 N N N -39.970 30.702 -25.355 2.511  -4.754 -1.167 HABA ZZX 37 
ZZX HABB HABB H  0 0 N N N -40.923 32.215 -25.530 1.073  -5.578 -0.518 HABB ZZX 38 
ZZX HAC  HAC  H  0 1 N N N -37.767 29.971 -22.536 3.656  -2.573 -1.729 HAC  ZZX 39 
ZZX HACA HACA H  0 0 N N N -37.396 28.903 -21.140 2.930  -3.090 -0.189 HACA ZZX 40 
ZZX HACB HACB H  0 0 N N N -38.489 28.329 -22.445 2.025  -2.017 -1.283 HACB ZZX 41 
ZZX HOAG HOAG H  0 0 N N N -36.924 33.215 -17.524 1.048  3.615  0.364  HOAG ZZX 42 
ZZX HAJ  HAJ  H  0 1 N N N -41.118 38.394 -23.737 -5.222 -2.299 -1.399 HAJ  ZZX 43 
ZZX HAK  HAK  H  0 1 N N N -39.080 36.958 -23.657 -3.673 -2.538 0.499  HAK  ZZX 44 
ZZX HAL  HAL  H  0 1 N N N -39.002 37.324 -19.374 -3.732 1.686  1.085  HAL  ZZX 45 
ZZX HAM  HAM  H  0 1 N N N -39.893 26.649 -18.506 6.935  0.651  -0.940 HAM  ZZX 46 
ZZX HAMA HAMA H  0 0 N N N -38.543 27.185 -17.440 6.543  2.171  -0.101 HAMA ZZX 47 
ZZX HAN  HAN  H  0 1 N N N -37.131 36.324 -22.324 -2.839 0.208  2.789  HAN  ZZX 48 
ZZX HANA HANA H  0 0 N N N -37.113 36.617 -20.544 -2.814 -1.555 2.545  HANA ZZX 49 
ZZX HAO  HAO  H  0 1 N N N -40.872 29.002 -19.798 5.407  -0.869 -1.378 HAO  ZZX 50 
ZZX HAOA HAOA H  0 0 N N N -39.995 27.760 -20.765 3.964  -0.167 -2.130 HAOA ZZX 51 
ZZX HNAQ HNAQ H  0 0 N N N -38.312 32.908 -24.533 0.293  -3.030 -1.454 HNAQ ZZX 52 
ZZX HBC  HBC  H  0 1 N N N -40.218 30.093 -21.728 4.220  -1.376 0.645  HBC  ZZX 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 
ZZX CAA  CAM  SING N N 1  
ZZX CAB  NAQ  SING N N 2  
ZZX CAC  CBC  SING N N 3  
ZZX OAD  CAR  DOUB N N 4  
ZZX OAE  CAS  DOUB N N 5  
ZZX OAF  CAZ  DOUB N N 6  
ZZX OAG  CAW  SING N N 7  
ZZX FAH  CAT  SING N N 8  
ZZX CLAI CAV  SING N N 9  
ZZX CAJ  CAK  DOUB Y N 10 
ZZX CAJ  CAT  SING Y N 11 
ZZX CAK  CAU  SING Y N 12 
ZZX CAL  CAU  DOUB Y N 13 
ZZX CAL  CAV  SING Y N 14 
ZZX CAM  NBD  SING N N 15 
ZZX CAN  CAU  SING N N 16 
ZZX CAN  NBE  SING N N 17 
ZZX CAO  CBC  SING N N 18 
ZZX CAO  NBD  SING N N 19 
ZZX NAP  CAX  DOUB N N 20 
ZZX NAP  NBE  SING N N 21 
ZZX NAQ  CAR  SING N N 22 
ZZX CAR  CAX  SING N N 23 
ZZX CAS  CAY  SING N N 24 
ZZX CAS  NBD  SING N N 25 
ZZX CAT  CAV  DOUB Y N 26 
ZZX CAW  CAY  DOUB Y N 27 
ZZX CAW  CBA  SING Y N 28 
ZZX CAX  CBB  SING N N 29 
ZZX CAY  NBF  SING Y N 30 
ZZX CAZ  CBA  SING N N 31 
ZZX CAZ  NBE  SING N N 32 
ZZX CBA  CBB  DOUB Y N 33 
ZZX CBB  NBF  SING Y N 34 
ZZX CBC  NBF  SING N N 35 
ZZX CAA  HAA  SING N N 36 
ZZX CAA  HAAA SING N N 37 
ZZX CAA  HAAB SING N N 38 
ZZX CAB  HAB  SING N N 39 
ZZX CAB  HABA SING N N 40 
ZZX CAB  HABB SING N N 41 
ZZX CAC  HAC  SING N N 42 
ZZX CAC  HACA SING N N 43 
ZZX CAC  HACB SING N N 44 
ZZX OAG  HOAG SING N N 45 
ZZX CAJ  HAJ  SING N N 46 
ZZX CAK  HAK  SING N N 47 
ZZX CAL  HAL  SING N N 48 
ZZX CAM  HAM  SING N N 49 
ZZX CAM  HAMA SING N N 50 
ZZX CAN  HAN  SING N N 51 
ZZX CAN  HANA SING N N 52 
ZZX CAO  HAO  SING N N 53 
ZZX CAO  HAOA SING N N 54 
ZZX NAQ  HNAQ SING N N 55 
ZZX CBC  HBC  SING N N 56 
# 
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 
ZZX SMILES           ACDLabs              12.01 "Fc1ccc(cc1Cl)CN4N=C(c3n2c(C(=O)N(CC2C)CC)c(O)c3C4=O)C(=O)NC"                                                                                                               
ZZX SMILES_CANONICAL CACTVS               3.370 "CCN1C[C@H](C)n2c(c(O)c3C(=O)N(Cc4ccc(F)c(Cl)c4)N=C(C(=O)NC)c23)C1=O"                                                                                                       
ZZX SMILES           CACTVS               3.370 "CCN1C[CH](C)n2c(c(O)c3C(=O)N(Cc4ccc(F)c(Cl)c4)N=C(C(=O)NC)c23)C1=O"                                                                                                        
ZZX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCN1C[C@@H](n2c3c(c(c2C1=O)O)C(=O)N(N=C3C(=O)NC)Cc4ccc(c(c4)Cl)F)C"                                                                                                        
ZZX SMILES           "OpenEye OEToolkits" 1.7.0 "CCN1CC(n2c3c(c(c2C1=O)O)C(=O)N(N=C3C(=O)NC)Cc4ccc(c(c4)Cl)F)C"                                                                                                             
ZZX InChI            InChI                1.03  "InChI=1S/C21H21ClFN5O4/c1-4-26-8-10(2)28-16-14(18(29)17(28)21(26)32)20(31)27(25-15(16)19(30)24-3)9-11-5-6-13(23)12(22)7-11/h5-7,10,29H,4,8-9H2,1-3H3,(H,24,30)/t10-/m0/s1" 
ZZX InChIKey         InChI                1.03  JSRREMIKIHJGAA-JTQLQIEISA-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 
ZZX "SYSTEMATIC NAME" ACDLabs 12.01 "(6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-N,6-dimethyl-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-4-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 
ZZX "Create component"     2010-10-04 RCSB 
ZZX "Modify aromatic_flag" 2011-06-04 RCSB 
ZZX "Modify descriptor"    2011-06-04 RCSB 
# 
