data_PY8 # _chem_comp.id PY8 _chem_comp.name "6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13,13-DIOXIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H14 Br N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1(5)-BROMO-4-THIA-2,5,9-TRIAZA-1(2,4)-PYRIMIDINA-3(1,3)-BENZENACYLCLANONAPHANE-4,4-DIOXIDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-11-13 _chem_comp.pdbx_modified_date 2021-03-13 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 384.252 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PY8 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 PY8 BR1 BR1 BR 0 0 N N N -1.196 30.647 8.694 5.343 3.591 -5.365 BR1 PY8 1 PY8 C1 C1 C 0 1 Y N N 0.374 30.169 7.728 4.092 2.529 -4.432 C1 PY8 2 PY8 C2 C2 C 0 1 Y N N 1.083 31.132 7.025 2.763 2.904 -4.397 C2 PY8 3 PY8 N3 N3 N 0 1 Y N N 2.174 30.804 6.358 1.796 2.220 -3.746 N3 PY8 4 PY8 C4 C4 C 0 1 Y N N 2.621 29.545 6.338 2.182 1.096 -3.110 C4 PY8 5 PY8 N5 N5 N 0 1 Y N N 1.953 28.590 7.001 3.458 0.652 -3.144 N5 PY8 6 PY8 C6 C6 C 0 1 Y N N 0.844 28.861 7.708 4.423 1.365 -3.766 C6 PY8 7 PY8 N7 N7 N 0 1 N N N 0.204 27.881 8.352 5.736 0.902 -3.777 N7 PY8 8 PY8 C8 C8 C 0 1 N N N 0.872 26.995 9.326 6.054 -0.448 -3.328 C8 PY8 9 PY8 C9 C9 C 0 1 N N N 1.543 25.805 8.627 5.958 -0.599 -1.804 C9 PY8 10 PY8 C10 C10 C 0 1 N N N 3.038 25.787 8.951 6.136 -2.035 -1.307 C10 PY8 11 PY8 N13 N13 N 0 1 N N N 3.660 24.595 8.347 5.168 -2.952 -1.942 N13 PY8 12 PY8 S14 S14 S 0 1 N N N 5.169 24.818 7.676 3.998 -3.822 -1.065 S14 PY8 13 PY8 O14 O14 O 0 1 N N N 5.624 23.490 7.125 4.566 -4.221 0.209 O14 PY8 14 PY8 O15 O15 O 0 1 N N N 6.153 25.322 8.684 3.385 -4.798 -1.945 O15 PY8 15 PY8 C15 C15 C 0 1 Y N N 5.112 25.974 6.394 2.735 -2.628 -0.738 C15 PY8 16 PY8 C20 C20 C 0 1 Y N N 4.424 27.171 6.572 2.426 -1.668 -1.703 C20 PY8 17 PY8 C16 C16 C 0 1 Y N N 5.771 25.695 5.199 2.052 -2.667 0.474 C16 PY8 18 PY8 C17 C17 C 0 1 Y N N 5.737 26.613 4.158 1.050 -1.729 0.716 C17 PY8 19 PY8 C18 C18 C 0 1 Y N N 5.046 27.810 4.339 0.757 -0.745 -0.234 C18 PY8 20 PY8 C19 C19 C 0 1 Y N N 4.371 28.100 5.535 1.453 -0.687 -1.452 C19 PY8 21 PY8 N21 N21 N 0 1 N N N 3.729 29.276 5.648 1.242 0.417 -2.307 N21 PY8 22 PY8 H2 H2 H 0 1 N N N 0.770 32.189 6.996 2.430 3.804 -4.904 H2 PY8 23 PY8 H21 H21 H 0 1 N N N 4.428 29.941 5.978 0.349 0.888 -2.217 H21 PY8 24 PY8 H7 H7 H 0 1 N N N -0.234 27.287 7.648 6.485 1.580 -3.860 H7 PY8 25 PY8 H8C1 1H8C H 0 0 N N N 0.169 26.658 10.123 7.078 -0.682 -3.643 H8C1 PY8 26 PY8 H8C2 2H8C H 0 0 N N N 1.595 27.557 9.962 5.402 -1.158 -3.848 H8C2 PY8 27 PY8 H9C1 1H9C H 0 0 N N N 1.353 25.803 7.528 6.725 0.033 -1.337 H9C1 PY8 28 PY8 H9C2 2H9C H 0 0 N N N 1.048 24.838 8.879 5.002 -0.223 -1.428 H9C2 PY8 29 PY8 H101 1H10 H 0 0 N N N 3.232 25.853 10.047 7.144 -2.393 -1.541 H101 PY8 30 PY8 H102 2H10 H 0 0 N N N 3.547 26.730 8.642 6.027 -2.055 -0.218 H102 PY8 31 PY8 H13 H13 H 0 1 N N N 3.030 24.189 7.655 5.314 -3.165 -2.936 H13 PY8 32 PY8 H20 H20 H 0 1 N N N 3.923 27.383 7.531 2.945 -1.689 -2.656 H20 PY8 33 PY8 H16 H16 H 0 1 N N N 6.320 24.746 5.077 2.271 -3.416 1.228 H16 PY8 34 PY8 H17 H17 H 0 1 N N N 6.249 26.395 3.206 0.506 -1.749 1.656 H17 PY8 35 PY8 H18 H18 H 0 1 N N N 5.033 28.545 3.517 -0.000 0.000 0.000 H18 PY8 36 # # 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 PY8 BR1 C1 SING N N 1 PY8 C1 C2 SING Y N 2 PY8 C1 C6 DOUB Y N 3 PY8 C2 N3 DOUB Y N 4 PY8 C2 H2 SING N N 5 PY8 N3 C4 SING Y N 6 PY8 C4 N5 DOUB Y N 7 PY8 C4 N21 SING N N 8 PY8 N5 C6 SING Y N 9 PY8 C6 N7 SING N N 10 PY8 N7 C8 SING N N 11 PY8 N7 H7 SING N N 12 PY8 C8 C9 SING N N 13 PY8 C8 H8C1 SING N N 14 PY8 C8 H8C2 SING N N 15 PY8 C9 C10 SING N N 16 PY8 C9 H9C1 SING N N 17 PY8 C9 H9C2 SING N N 18 PY8 C10 N13 SING N N 19 PY8 C10 H101 SING N N 20 PY8 C10 H102 SING N N 21 PY8 N13 S14 SING N N 22 PY8 N13 H13 SING N N 23 PY8 S14 O14 DOUB N N 24 PY8 S14 O15 DOUB N N 25 PY8 S14 C15 SING N N 26 PY8 C15 C20 SING Y N 27 PY8 C15 C16 DOUB Y N 28 PY8 C20 C19 DOUB Y N 29 PY8 C20 H20 SING N N 30 PY8 C16 C17 SING Y N 31 PY8 C16 H16 SING N N 32 PY8 C17 C18 DOUB Y N 33 PY8 C17 H17 SING N N 34 PY8 C18 C19 SING Y N 35 PY8 C18 H18 SING N N 36 PY8 C19 N21 SING N N 37 PY8 N21 H21 SING N N 38 # # 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 PY8 SMILES ACDLabs 10.04 "Brc1c3nc(nc1)Nc2cccc(c2)S(=O)(=O)NCCCN3" PY8 SMILES_CANONICAL CACTVS 3.341 "Brc1cnc2Nc3cccc(c3)[S](=O)(=O)NCCCNc1n2" PY8 SMILES CACTVS 3.341 "Brc1cnc2Nc3cccc(c3)[S](=O)(=O)NCCCNc1n2" PY8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2cc(c1)S(=O)(=O)NCCCNc3c(cnc(n3)N2)Br" PY8 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2cc(c1)S(=O)(=O)NCCCNc3c(cnc(n3)N2)Br" PY8 InChI InChI 1.03 "InChI=1S/C13H14BrN5O2S/c14-11-8-16-13-18-9-3-1-4-10(7-9)22(20,21)17-6-2-5-15-12(11)19-13/h1,3-4,7-8,17H,2,5-6H2,(H2,15,16,18,19)" PY8 InChIKey InChI 1.03 AWSQADBSXFTFKL-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id PY8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 10.04 _pdbx_chem_comp_identifier.identifier "6-bromo-13-thia-2,4,8,12,19-pentaazatricyclo[12.3.1.1~3,7~]nonadeca-1(18),3(19),4,6,14,16-hexaene 13,13-dioxide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PY8 "Create component" 2006-11-13 RCSB PY8 "Modify descriptor" 2011-06-04 RCSB PY8 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PY8 _pdbx_chem_comp_synonyms.name "1(5)-BROMO-4-THIA-2,5,9-TRIAZA-1(2,4)-PYRIMIDINA-3(1,3)-BENZENACYLCLANONAPHANE-4,4-DIOXIDE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##