data_G76 # _chem_comp.id G76 _chem_comp.name "[2-(1-heptyl-1H-imidazol-3-ium-3-yl)ethane-1,1-diyl]bis(phosphonate)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H21 N2 O6 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -3 _chem_comp.pdbx_initial_date 2015-02-10 _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 351.252 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G76 _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 5AHU _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 G76 C01 C01 C 0 1 N N N 27.336 21.923 33.564 9.529 0.463 0.100 C01 G76 1 G76 C02 C02 C 0 1 N N N 28.082 21.415 32.342 8.239 -0.020 -0.567 C02 G76 2 G76 C03 C03 C 0 1 N N N 28.107 22.395 31.191 7.053 0.251 0.361 C03 G76 3 G76 C04 C04 C 0 1 N N N 29.182 23.475 31.433 5.764 -0.231 -0.306 C04 G76 4 G76 C05 C05 C 0 1 N N N 28.742 24.744 32.123 4.578 0.039 0.622 C05 G76 5 G76 C06 C06 C 0 1 N N N 29.357 25.868 31.232 3.288 -0.443 -0.045 C06 G76 6 G76 C07 C07 C 0 1 N N N 29.349 27.250 31.914 2.102 -0.173 0.883 C07 G76 7 G76 N08 N08 N 0 1 Y N N 30.220 28.194 31.240 0.867 -0.635 0.245 N08 G76 8 G76 C09 C09 C 0 1 Y N N 30.214 29.476 31.469 0.315 -1.883 0.351 C09 G76 9 G76 C10 C10 C 0 1 Y N N 31.195 30.013 30.704 -0.809 -1.877 -0.391 C10 G76 10 G76 N11 N11 N 1 1 Y N N 31.786 29.020 30.011 -0.940 -0.658 -0.935 N11 G76 11 G76 C12 C12 C 0 1 Y N N 31.188 27.892 30.333 0.057 0.093 -0.554 C12 G76 12 G76 C13 C13 C 0 1 N N N 32.868 29.160 29.013 -2.034 -0.234 -1.813 C13 G76 13 G76 C14 C14 C 0 1 N N N 32.615 30.390 28.069 -3.176 0.333 -0.967 C14 G76 14 G76 P15 P15 P 0 1 N N N 30.999 30.487 27.252 -3.782 -0.952 0.175 P15 G76 15 G76 O16 O16 O -1 1 N N N 30.930 31.922 26.686 -2.769 -1.118 1.358 O16 G76 16 G76 O17 O17 O 0 1 N N N 29.953 30.507 28.354 -5.181 -0.530 0.741 O17 G76 17 G76 O18 O18 O -1 1 N N N 30.884 29.342 26.167 -3.918 -2.311 -0.592 O18 G76 18 G76 P19 P19 P 0 1 N N N 33.917 30.331 26.803 -2.572 1.762 -0.010 P19 G76 19 G76 O20 O20 O -1 1 N N N 35.161 30.176 27.705 -1.714 2.687 -0.938 O20 G76 20 G76 O21 O21 O 0 1 N N N 33.912 31.707 26.138 -3.793 2.570 0.548 O21 G76 21 G76 O22 O22 O -1 1 N N N 33.606 29.217 25.791 -1.691 1.257 1.182 O22 G76 22 G76 H01 H01 H 0 1 N N N 27.362 21.158 34.354 9.458 1.533 0.297 H01 G76 23 G76 H01A H01A H 0 0 N N N 27.815 22.844 33.929 9.674 -0.071 1.039 H01A G76 24 G76 H01B H01B H 0 0 N N N 26.291 22.136 33.293 10.374 0.270 -0.561 H01B G76 25 G76 H02 H02 H 0 1 N N N 29.120 21.198 32.635 8.095 0.514 -1.507 H02 G76 26 G76 H02A H02A H 0 0 N N N 27.596 20.490 31.999 8.310 -1.089 -0.764 H02A G76 27 G76 H03 H03 H 0 1 N N N 28.337 21.856 30.260 7.198 -0.282 1.301 H03 G76 28 G76 H03A H03A H 0 0 N N N 27.122 22.876 31.102 6.983 1.321 0.558 H03A G76 29 G76 H04 H04 H 0 1 N N N 29.974 23.022 32.047 5.619 0.302 -1.245 H04 G76 30 G76 H04A H04A H 0 0 N N N 29.594 23.757 30.453 5.834 -1.301 -0.503 H04A G76 31 G76 H05 H05 H 0 1 N N N 27.645 24.818 32.150 4.722 -0.494 1.562 H05 G76 32 G76 H05A H05A H 0 0 N N N 29.138 24.793 33.148 4.507 1.109 0.819 H05A G76 33 G76 H06 H06 H 0 1 N N N 30.397 25.599 30.997 3.143 0.090 -0.984 H06 G76 34 G76 H06A H06A H 0 0 N N N 28.776 25.934 30.300 3.359 -1.513 -0.242 H06A G76 35 G76 H07 H07 H 0 1 N N N 28.322 27.645 31.904 2.247 -0.706 1.823 H07 G76 36 G76 H07A H07A H 0 0 N N N 29.688 27.135 32.954 2.031 0.897 1.080 H07A G76 37 G76 H09 H09 H 0 1 N N N 29.555 30.008 32.139 0.707 -2.714 0.919 H09 G76 38 G76 H10 H10 H 0 1 N N N 31.458 31.059 30.658 -1.486 -2.707 -0.524 H10 G76 39 G76 H12 H12 H 0 1 N N N 31.422 26.910 29.949 0.210 1.125 -0.833 H12 G76 40 G76 H13 H13 H 0 1 N N N 33.824 29.301 29.538 -1.673 0.533 -2.498 H13 G76 41 G76 H13A H13A H 0 0 N N N 32.916 28.245 28.405 -2.394 -1.090 -2.383 H13A G76 42 G76 H14 H14 H 0 1 N N N 32.751 31.326 28.630 -3.988 0.651 -1.621 H14 G76 43 # 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 G76 C01 C02 SING N N 1 G76 C02 C03 SING N N 2 G76 C03 C04 SING N N 3 G76 C04 C05 SING N N 4 G76 C05 C06 SING N N 5 G76 C06 C07 SING N N 6 G76 C07 N08 SING N N 7 G76 N08 C09 SING Y N 8 G76 N08 C12 SING Y N 9 G76 C09 C10 DOUB Y N 10 G76 C10 N11 SING Y N 11 G76 N11 C12 DOUB Y N 12 G76 N11 C13 SING N N 13 G76 C13 C14 SING N N 14 G76 C14 P15 SING N N 15 G76 C14 P19 SING N N 16 G76 P15 O16 SING N N 17 G76 P15 O17 DOUB N N 18 G76 P15 O18 SING N N 19 G76 P19 O20 SING N N 20 G76 P19 O21 DOUB N N 21 G76 P19 O22 SING N N 22 G76 C01 H01 SING N N 23 G76 C01 H01A SING N N 24 G76 C01 H01B SING N N 25 G76 C02 H02 SING N N 26 G76 C02 H02A SING N N 27 G76 C03 H03 SING N N 28 G76 C03 H03A SING N N 29 G76 C04 H04 SING N N 30 G76 C04 H04A SING N N 31 G76 C05 H05 SING N N 32 G76 C05 H05A SING N N 33 G76 C06 H06 SING N N 34 G76 C06 H06A SING N N 35 G76 C07 H07 SING N N 36 G76 C07 H07A SING N N 37 G76 C09 H09 SING N N 38 G76 C10 H10 SING N N 39 G76 C12 H12 SING N N 40 G76 C13 H13 SING N N 41 G76 C13 H13A SING N N 42 G76 C14 H14 SING N N 43 # 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 G76 SMILES ACDLabs 12.01 "[O-]P([O-])(=O)C(P([O-])([O-])=O)C[n+]1ccn(c1)CCCCCCC" G76 InChI InChI 1.03 "InChI=1S/C12H24N2O6P2/c1-2-3-4-5-6-7-13-8-9-14(11-13)10-12(21(15,16)17)22(18,19)20/h8-9,11-12H,2-7,10H2,1H3,(H3-,15,16,17,18,19,20)/p-3" G76 InChIKey InChI 1.03 GQXQNORVSDKRHM-UHFFFAOYSA-K G76 SMILES_CANONICAL CACTVS 3.385 "CCCCCCCn1cc[n+](CC([P]([O-])([O-])=O)[P]([O-])([O-])=O)c1" G76 SMILES CACTVS 3.385 "CCCCCCCn1cc[n+](CC([P]([O-])([O-])=O)[P]([O-])([O-])=O)c1" G76 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCn1cc[n+](c1)CC(P(=O)([O-])[O-])P(=O)([O-])[O-]" G76 SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCn1cc[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 G76 "SYSTEMATIC NAME" ACDLabs 12.01 "[2-(1-heptyl-1H-imidazol-3-ium-3-yl)ethane-1,1-diyl]bis(phosphonate)" G76 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[2-(3-heptylimidazol-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 G76 "Create component" 2015-02-10 EBI G76 "Initial release" 2015-10-28 RCSB #