data_QAF # _chem_comp.id QAF _chem_comp.name "{2-[3-(hex-1-yn-1-yl)pyridinium-1-yl]ethane-1,1-diyl}bis(phosphonate)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H16 N O6 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -3 _chem_comp.pdbx_initial_date 2015-01-02 _chem_comp.pdbx_modified_date 2015-10-23 _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 344.217 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QAF _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 5AEL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 QAF C01 C01 C 0 1 N N N 24.235 -21.206 14.813 7.569 2.918 0.362 C01 QAF 1 QAF C02 C02 C 0 1 N N N 25.744 -21.373 14.730 7.430 1.398 0.473 C02 QAF 2 QAF C03 C03 C 0 1 N N N 26.196 -22.824 14.665 5.977 0.999 0.204 C03 QAF 3 QAF C04 C04 C 0 1 N N N 27.669 -22.951 14.172 5.837 -0.521 0.315 C04 QAF 4 QAF C05 C05 C 0 1 N N N 27.863 -24.381 13.757 4.440 -0.905 0.057 C05 QAF 5 QAF C06 C06 C 0 1 N N N 28.020 -25.577 13.423 3.326 -1.212 -0.149 C06 QAF 6 QAF C07 C07 C 0 1 Y N N 28.223 -26.986 13.027 1.966 -1.585 -0.400 C07 QAF 7 QAF C08 C08 C 0 1 Y N N 27.249 -28.015 13.198 1.578 -2.929 -0.358 C08 QAF 8 QAF C09 C09 C 0 1 Y N N 27.577 -29.324 12.775 0.252 -3.237 -0.608 C09 QAF 9 QAF C10 C10 C 0 1 Y N N 28.838 -29.556 12.196 -0.638 -2.217 -0.889 C10 QAF 10 QAF N11 N11 N 1 1 Y N N 29.760 -28.521 12.043 -0.244 -0.959 -0.923 N11 QAF 11 QAF C12 C12 C 0 1 N N N 31.045 -28.661 11.458 -1.225 0.086 -1.225 C12 QAF 12 QAF C13 C13 C 0 1 N N N 31.923 -29.838 12.002 -1.861 0.580 0.075 C13 QAF 13 QAF P14 P14 P 0 1 N N N 33.458 -29.889 11.074 -2.971 1.981 -0.285 P14 QAF 14 QAF O15 O15 O 0 1 N N N 33.790 -31.320 11.100 -2.150 3.143 -0.939 O15 QAF 15 QAF O16 O16 O -1 1 N N N 34.636 -29.087 11.561 -4.095 1.516 -1.273 O16 QAF 16 QAF O17 O17 O -1 1 N N N 33.091 -29.561 9.638 -3.623 2.487 1.047 O17 QAF 17 QAF P18 P18 P 0 1 N N N 32.151 -30.078 13.796 -2.817 -0.773 0.836 P18 QAF 18 QAF O19 O19 O 0 1 N N N 30.885 -30.711 14.251 -3.941 -1.238 -0.151 O19 QAF 19 QAF O20 O20 O -1 1 N N N 33.190 -31.194 13.879 -1.863 -1.976 1.146 O20 QAF 20 QAF O21 O21 O -1 1 N N N 32.470 -28.822 14.605 -3.469 -0.267 2.168 O21 QAF 21 QAF C22 C22 C 0 1 Y N N 29.447 -27.256 12.445 1.005 -0.615 -0.687 C22 QAF 22 QAF H01 H01 H 0 1 N N N 23.986 -20.135 14.857 8.604 3.202 0.553 H01 QAF 23 QAF H01A H01A H 0 0 N N N 23.767 -21.655 13.925 7.285 3.236 -0.641 H01A QAF 24 QAF H01B H01B H 0 0 N N N 23.860 -21.707 15.718 6.919 3.397 1.094 H01B QAF 25 QAF H02 H02 H 0 1 N N N 26.101 -20.857 13.827 8.079 0.919 -0.259 H02 QAF 26 QAF H02A H02A H 0 0 N N N 26.194 -20.909 15.620 7.714 1.079 1.475 H02A QAF 27 QAF H03 H03 H 0 1 N N N 26.117 -23.267 15.669 5.327 1.478 0.936 H03 QAF 28 QAF H03A H03A H 0 0 N N N 25.540 -23.370 13.971 5.692 1.317 -0.798 H03A QAF 29 QAF H04 H04 H 0 1 N N N 27.842 -22.281 13.317 6.487 -1.000 -0.417 H04 QAF 30 QAF H04A H04A H 0 0 N N N 28.364 -22.694 14.985 6.122 -0.840 1.318 H04A QAF 31 QAF H08 H08 H 0 1 N N N 26.287 -27.800 13.639 2.295 -3.705 -0.136 H08 QAF 32 QAF H09 H09 H 0 1 N N N 26.871 -30.132 12.895 -0.083 -4.264 -0.584 H09 QAF 33 QAF H10 H10 H 0 1 N N N 29.096 -30.551 11.865 -1.674 -2.455 -1.084 H10 QAF 34 QAF H12 H12 H 0 1 N N N 30.908 -28.815 10.378 -0.728 0.917 -1.725 H12 QAF 35 QAF H12A H12A H 0 0 N N N 31.596 -27.724 11.628 -1.999 -0.319 -1.877 H12A QAF 36 QAF H13 H13 H 0 1 N N N 31.406 -30.757 11.690 -1.079 0.904 0.762 H13 QAF 37 QAF H22 H22 H 0 1 N N N 30.162 -26.458 12.307 1.289 0.427 -0.719 H22 QAF 38 # 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 QAF C01 C02 SING N N 1 QAF C02 C03 SING N N 2 QAF C03 C04 SING N N 3 QAF C04 C05 SING N N 4 QAF C05 C06 TRIP N N 5 QAF C06 C07 SING N N 6 QAF C07 C08 DOUB Y N 7 QAF C07 C22 SING Y N 8 QAF C08 C09 SING Y N 9 QAF C09 C10 DOUB Y N 10 QAF C10 N11 SING Y N 11 QAF N11 C12 SING N N 12 QAF N11 C22 DOUB Y N 13 QAF C12 C13 SING N N 14 QAF C13 P14 SING N N 15 QAF C13 P18 SING N N 16 QAF P14 O15 DOUB N N 17 QAF P14 O16 SING N N 18 QAF P14 O17 SING N N 19 QAF P18 O19 DOUB N N 20 QAF P18 O20 SING N N 21 QAF P18 O21 SING N N 22 QAF C01 H01 SING N N 23 QAF C01 H01A SING N N 24 QAF C01 H01B SING N N 25 QAF C02 H02 SING N N 26 QAF C02 H02A SING N N 27 QAF C03 H03 SING N N 28 QAF C03 H03A SING N N 29 QAF C04 H04 SING N N 30 QAF C04 H04A SING N N 31 QAF C08 H08 SING N N 32 QAF C09 H09 SING N N 33 QAF C10 H10 SING N N 34 QAF C12 H12 SING N N 35 QAF C12 H12A SING N N 36 QAF C13 H13 SING N N 37 QAF C22 H22 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 QAF SMILES ACDLabs 12.01 "[O-]P([O-])(=O)C(P([O-])([O-])=O)C[n+]1cccc(C#CCCCC)c1" QAF InChI InChI 1.03 "InChI=1S/C13H19NO6P2/c1-2-3-4-5-7-12-8-6-9-14(10-12)11-13(21(15,16)17)22(18,19)20/h6,8-10,13H,2-4,11H2,1H3,(H3-,15,16,17,18,19,20)/p-3" QAF InChIKey InChI 1.03 SRPWAHINDKLPAE-UHFFFAOYSA-K QAF SMILES_CANONICAL CACTVS 3.385 "CCCCC#Cc1ccc[n+](CC([P]([O-])([O-])=O)[P]([O-])([O-])=O)c1" QAF SMILES CACTVS 3.385 "CCCCC#Cc1ccc[n+](CC([P]([O-])([O-])=O)[P]([O-])([O-])=O)c1" QAF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCC#Cc1ccc[n+](c1)CC(P(=O)([O-])[O-])P(=O)([O-])[O-]" QAF SMILES "OpenEye OEToolkits" 1.7.6 "CCCCC#Cc1ccc[n+](c1)CC(P(=O)([O-])[O-])P(=O)([O-])[O-]" # 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 QAF "SYSTEMATIC NAME" ACDLabs 12.01 "{2-[3-(hex-1-yn-1-yl)pyridinium-1-yl]ethane-1,1-diyl}bis(phosphonate)" QAF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[2-(3-hex-1-ynylpyridin-1-ium-1-yl)-1-phosphonato-ethyl]-bis(oxidanidyl)-oxidanylidene-$l^{5}-phosphane" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QAF "Create component" 2015-01-02 EBI QAF "Initial release" 2015-10-28 RCSB #