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 #