data_PTK # _chem_comp.id PTK _chem_comp.name "pyrene-1,3,6,8-tetrasulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H10 O12 S4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1,3,6,8-pyrenetetrasulfonic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-27 _chem_comp.pdbx_modified_date 2021-03-13 _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 522.503 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PTK _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 3IS4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 PTK OAA OAA O 0 1 N N N 36.715 65.047 2.713 -2.997 -3.641 -0.795 OAA PTK 1 PTK OAB OAB O 0 1 N N N 38.852 65.573 3.795 -5.026 -2.444 -0.712 OAB PTK 2 PTK OAC OAC O 0 1 N N N 37.392 62.637 -2.302 -5.021 2.446 0.726 OAC PTK 3 PTK OAD OAD O 0 1 N N N 36.908 64.970 -2.878 -4.066 2.974 -1.364 OAD PTK 4 PTK OAE OAE O 0 1 N N N 46.079 64.740 3.089 3.027 -3.649 -0.753 OAE PTK 5 PTK OAF OAF O 0 1 N N N 46.171 67.025 2.197 4.002 -2.963 1.444 OAF PTK 6 PTK OAG OAG O 0 1 N N N 44.250 63.593 -3.617 4.002 3.000 1.364 OAG PTK 7 PTK OAH OAH O 0 1 N N N 46.046 65.191 -3.133 3.028 3.628 -0.851 OAH PTK 8 PTK OAI OAI O 0 1 N N N 37.681 67.288 2.492 -4.056 -2.977 1.370 OAI PTK 9 PTK OAJ OAJ O 0 1 N N N 38.956 63.905 -3.701 -2.991 3.643 0.791 OAJ PTK 10 PTK OAK OAK O 0 1 N N N 44.276 66.325 3.587 5.052 -2.451 -0.604 OAK PTK 11 PTK OAL OAL O 0 1 N N N 46.165 62.905 -2.250 5.052 2.434 -0.669 OAL PTK 12 PTK CAM CAM C 0 1 Y N N 38.155 64.907 0.019 -3.457 0.000 0.004 CAM PTK 13 PTK CAN CAN C 0 1 Y N N 45.096 64.961 -0.018 3.457 0.000 0.026 CAN PTK 14 PTK CAO CAO C 0 1 Y N N 40.937 65.739 2.274 -0.700 -2.476 0.008 CAO PTK 15 PTK CAP CAP C 0 1 Y N N 42.326 65.749 2.266 0.699 -2.476 0.006 CAP PTK 16 PTK CAQ CAQ C 0 1 Y N N 40.927 64.120 -2.263 -0.700 2.476 -0.026 CAQ PTK 17 PTK CAR CAR C 0 1 Y N N 42.315 64.130 -2.271 0.699 2.476 -0.035 CAR PTK 18 PTK CAS CAS C 0 1 Y N N 38.853 65.317 1.150 -2.791 -1.222 0.007 CAS PTK 19 PTK CAT CAT C 0 1 Y N N 38.850 64.509 -1.118 -2.791 1.222 -0.007 CAT PTK 20 PTK CAU CAU C 0 1 Y N N 44.403 65.360 1.120 2.790 -1.222 0.015 CAU PTK 21 PTK CAV CAV C 0 1 Y N N 44.396 64.551 -1.148 2.790 1.222 -0.018 CAV PTK 22 PTK CAW CAW C 0 1 Y N N 40.241 65.328 1.143 -1.398 -1.272 0.005 CAW PTK 23 PTK CAX CAX C 0 1 Y N N 40.238 64.520 -1.125 -1.399 1.272 -0.015 CAX PTK 24 PTK CAY CAY C 0 1 Y N N 43.015 65.349 1.128 1.398 -1.272 0.016 CAY PTK 25 PTK CAZ CAZ C 0 1 Y N N 43.009 64.541 -1.139 1.398 1.272 -0.009 CAZ PTK 26 PTK CBA CBA C 0 1 Y N N 40.933 64.929 0.006 -0.653 0.000 -0.000 CBA PTK 27 PTK CBB CBB C 0 1 Y N N 42.320 64.940 -0.002 0.652 0.000 0.002 CBB PTK 28 PTK SBC SBC S 0 1 N N N 37.994 65.823 2.589 -3.717 -2.721 0.014 SBC PTK 29 PTK SBD SBD S 0 1 N N N 37.995 63.988 -2.551 -3.717 2.721 -0.010 SBD PTK 30 PTK SBE SBE S 0 1 N N N 45.265 65.880 2.550 3.716 -2.720 0.073 SBE PTK 31 PTK SBF SBF S 0 1 N N N 45.247 64.043 -2.589 3.716 2.721 0.000 SBF PTK 32 PTK HOAB HOAB H 0 0 N N N 39.016 66.394 4.243 -5.615 -3.209 -0.765 HOAB PTK 33 PTK HOAC HOAC H 0 0 N N N 36.449 62.687 -2.404 -5.610 3.211 0.782 HOAC PTK 34 PTK HOAK HOAK H 0 0 N N N 44.373 65.792 4.367 5.642 -3.217 -0.627 HOAK PTK 35 PTK HOAL HOAL H 0 0 N N N 45.922 62.139 -2.757 5.643 3.198 -0.712 HOAL PTK 36 PTK HAM HAM H 0 1 N N N 37.075 64.898 0.024 -4.537 0.000 0.006 HAM PTK 37 PTK HAN HAN H 0 1 N N N 46.176 64.969 -0.024 4.537 0.000 0.025 HAN PTK 38 PTK HAO HAO H 0 1 N N N 40.399 66.050 3.157 -1.238 -3.412 0.011 HAO PTK 39 PTK HAP HAP H 0 1 N N N 42.870 66.067 3.143 1.238 -3.412 0.009 HAP PTK 40 PTK HAQ HAQ H 0 1 N N N 40.383 63.802 -3.140 -1.238 3.412 -0.029 HAQ PTK 41 PTK HAR HAR H 0 1 N N N 42.854 63.819 -3.154 1.238 3.412 -0.044 HAR PTK 42 # # 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 PTK SBC OAA DOUB N N 1 PTK SBC OAB SING N N 2 PTK OAB HOAB SING N N 3 PTK SBD OAC SING N N 4 PTK OAC HOAC SING N N 5 PTK OAD SBD DOUB N N 6 PTK SBE OAE DOUB N N 7 PTK OAF SBE DOUB N N 8 PTK OAG SBF DOUB N N 9 PTK OAH SBF DOUB N N 10 PTK OAI SBC DOUB N N 11 PTK OAJ SBD DOUB N N 12 PTK SBE OAK SING N N 13 PTK OAK HOAK SING N N 14 PTK SBF OAL SING N N 15 PTK OAL HOAL SING N N 16 PTK CAT CAM DOUB Y N 17 PTK CAM CAS SING Y N 18 PTK CAM HAM SING N N 19 PTK CAV CAN DOUB Y N 20 PTK CAN CAU SING Y N 21 PTK CAN HAN SING N N 22 PTK CAW CAO SING Y N 23 PTK CAP CAO DOUB Y N 24 PTK CAO HAO SING N N 25 PTK CAY CAP SING Y N 26 PTK CAP HAP SING N N 27 PTK CAR CAQ SING Y N 28 PTK CAQ CAX DOUB Y N 29 PTK CAQ HAQ SING N N 30 PTK CAR CAZ DOUB Y N 31 PTK CAR HAR SING N N 32 PTK CAW CAS DOUB Y N 33 PTK CAS SBC SING N N 34 PTK SBD CAT SING N N 35 PTK CAX CAT SING Y N 36 PTK CAU CAY DOUB Y N 37 PTK CAU SBE SING N N 38 PTK SBF CAV SING N N 39 PTK CAV CAZ SING Y N 40 PTK CBA CAW SING Y N 41 PTK CAX CBA SING Y N 42 PTK CBB CAY SING Y N 43 PTK CAZ CBB SING Y N 44 PTK CBB CBA DOUB Y N 45 # # 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 PTK SMILES ACDLabs 11.02 "O=S(=O)(O)c4cc(c2ccc1c(cc(c3c1c2c4cc3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O" PTK SMILES_CANONICAL CACTVS 3.352 "O[S](=O)(=O)c1cc(c2ccc3c4c(ccc1c24)c(cc3[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O" PTK SMILES CACTVS 3.352 "O[S](=O)(=O)c1cc(c2ccc3c4c(ccc1c24)c(cc3[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O" PTK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc(c3c2c4c1c(cc(c4cc3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O" PTK SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc(c3c2c4c1c(cc(c4cc3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O" PTK InChI InChI 1.03 "InChI=1S/C16H10O12S4/c17-29(18,19)11-5-13(31(23,24)25)9-3-4-10-14(32(26,27)28)6-12(30(20,21)22)8-2-1-7(11)15(9)16(8)10/h1-6H,(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)" PTK InChIKey InChI 1.03 CZLSHVQVNDDHDQ-UHFFFAOYSA-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 PTK "SYSTEMATIC NAME" ACDLabs 11.02 "pyrene-1,3,6,8-tetrasulfonic acid" PTK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "pyrene-1,3,6,8-tetrasulfonic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PTK "Create component" 2009-08-27 PDBJ PTK "Modify aromatic_flag" 2011-06-04 RCSB PTK "Modify descriptor" 2011-06-04 RCSB PTK "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PTK _pdbx_chem_comp_synonyms.name "1,3,6,8-pyrenetetrasulfonic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##