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 #