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 #