data_PVZ # _chem_comp.id PVZ _chem_comp.name "[1-hydroxy-2-(1-nonyl-1H-3lambda~5~-imidazol-3-yl)ethane-1,1-diyl]bis(phosphonic acid)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H29 N2 O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2015-01-27 _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 399.337 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PVZ _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 5AFX _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 PVZ C01 C01 C 0 1 N N N 31.335 8.269 15.226 10.877 1.746 -0.046 C01 PVZ 1 PVZ C02 C02 C 0 1 N N N 30.304 7.852 14.172 9.411 1.878 0.370 C02 PVZ 2 PVZ C03 C03 C 0 1 N N N 29.167 8.872 13.988 8.607 0.719 -0.224 C03 PVZ 3 PVZ C04 C04 C 0 1 N N N 27.947 8.283 13.225 7.140 0.850 0.192 C04 PVZ 4 PVZ C05 C05 C 0 1 N N N 26.937 7.642 14.185 6.336 -0.309 -0.401 C05 PVZ 5 PVZ C06 C06 C 0 1 N N N 27.560 6.739 15.286 4.870 -0.177 0.015 C06 PVZ 6 PVZ C07 C07 C 0 1 N N N 27.517 5.232 14.921 4.066 -1.336 -0.578 C07 PVZ 7 PVZ C08 C08 C 0 1 N N N 26.732 4.292 15.875 2.599 -1.204 -0.162 C08 PVZ 8 PVZ C09 C09 C 0 1 N N N 27.154 2.808 15.682 1.795 -2.363 -0.756 C09 PVZ 9 PVZ N10 N10 N 0 1 Y N N 26.274 1.924 16.453 0.391 -2.237 -0.357 N10 PVZ 10 PVZ C11 C11 C 0 1 Y N N 26.602 0.768 17.032 -0.185 -2.764 0.767 C11 PVZ 11 PVZ C12 C12 C 0 1 Y N N 25.481 0.270 17.675 -1.484 -2.410 0.742 C12 PVZ 12 PVZ N13 N13 N 1 1 Y N N 24.481 1.139 17.450 -1.696 -1.687 -0.368 N13 PVZ 13 PVZ C14 C14 C 0 1 Y N N 24.961 2.160 16.695 -0.576 -1.576 -1.029 C14 PVZ 14 PVZ C15 C15 C 0 1 N N N 23.094 1.091 17.881 -2.980 -1.110 -0.771 C15 PVZ 15 PVZ C16 C16 C 0 1 N N N 22.338 -0.095 17.334 -3.038 0.357 -0.338 C16 PVZ 16 PVZ O17 O17 O 0 1 N N N 22.957 -1.250 17.857 -1.901 1.051 -0.855 O17 PVZ 17 PVZ P18 P18 P 0 1 N N N 22.262 -0.343 15.509 -4.562 1.121 -0.984 P18 PVZ 18 PVZ O19 O19 O 0 1 N N N 21.344 0.676 14.828 -4.595 2.551 -0.607 O19 PVZ 19 PVZ O20 O20 O 0 1 N N N 21.652 -1.740 15.435 -4.590 0.988 -2.589 O20 PVZ 20 PVZ O21 O21 O 0 1 N N N 23.680 -0.344 14.919 -5.844 0.372 -0.361 O21 PVZ 21 PVZ P22 P22 P 0 1 N N N 20.645 -0.058 17.969 -3.034 0.453 1.482 P22 PVZ 22 PVZ O23 O23 O 0 1 N N N 20.169 -1.465 18.306 -3.096 1.996 1.938 O23 PVZ 23 PVZ O24 O24 O 0 1 N N N 19.610 0.622 17.092 -4.212 -0.266 2.017 O24 PVZ 24 PVZ O25 O25 O 0 1 N N N 20.793 0.669 19.273 -1.689 -0.221 2.053 O25 PVZ 25 PVZ H01 H01 H 0 1 N N N 32.114 7.496 15.303 11.276 0.801 0.322 H01 PVZ 26 PVZ H01A H01A H 0 0 N N N 31.794 9.224 14.932 10.951 1.772 -1.133 H01A PVZ 27 PVZ H01B H01B H 0 0 N N N 30.837 8.386 16.200 11.450 2.572 0.376 H01B PVZ 28 PVZ H02 H02 H 0 1 N N N 30.821 7.729 13.209 9.338 1.852 1.457 H02 PVZ 29 PVZ H02A H02A H 0 0 N N N 29.864 6.891 14.477 9.012 2.823 0.001 H02A PVZ 30 PVZ H03 H03 H 0 1 N N N 28.832 9.208 14.980 8.680 0.745 -1.311 H03 PVZ 31 PVZ H03A H03A H 0 0 N N N 29.554 9.732 13.421 9.006 -0.226 0.145 H03A PVZ 32 PVZ H04 H04 H 0 1 N N N 27.449 9.092 12.670 7.067 0.824 1.279 H04 PVZ 33 PVZ H04A H04A H 0 0 N N N 28.303 7.519 12.519 6.742 1.795 -0.176 H04A PVZ 34 PVZ H05 H05 H 0 1 N N N 26.378 8.449 14.681 6.410 -0.282 -1.488 H05 PVZ 35 PVZ H05A H05A H 0 0 N N N 26.244 7.028 13.591 6.735 -1.254 -0.032 H05A PVZ 36 PVZ H06 H06 H 0 1 N N N 28.609 7.036 15.432 4.797 -0.203 1.102 H06 PVZ 37 PVZ H06A H06A H 0 0 N N N 27.002 6.890 16.222 4.471 0.768 -0.354 H06A PVZ 38 PVZ H07 H07 H 0 1 N N N 27.061 5.146 13.923 4.139 -1.310 -1.666 H07 PVZ 39 PVZ H07A H07A H 0 0 N N N 28.555 4.871 14.882 4.465 -2.281 -0.210 H07A PVZ 40 PVZ H08 H08 H 0 1 N N N 26.932 4.589 16.915 2.526 -1.231 0.925 H08 PVZ 41 PVZ H08A H08A H 0 0 N N N 25.656 4.388 15.667 2.200 -0.259 -0.531 H08A PVZ 42 PVZ H09 H09 H 0 1 N N N 27.086 2.547 14.616 1.868 -2.337 -1.843 H09 PVZ 43 PVZ H09A H09A H 0 0 N N N 28.191 2.678 16.026 2.194 -3.308 -0.387 H09A PVZ 44 PVZ H11 H11 H 0 1 N N N 27.575 0.300 17.004 0.308 -3.351 1.528 H11 PVZ 45 PVZ H12 H12 H 0 1 N N N 25.422 -0.643 18.248 -2.225 -2.664 1.485 H12 PVZ 46 PVZ H14 H14 H 0 1 N N N 24.395 3.012 16.348 -0.445 -1.044 -1.960 H14 PVZ 47 PVZ H15 H15 H 0 1 N N N 23.072 1.042 18.980 -3.083 -1.173 -1.855 H15 PVZ 48 PVZ H15A H15A H 0 0 N N N 22.592 2.010 17.544 -3.792 -1.661 -0.296 H15A PVZ 49 PVZ HO17 HO17 H 0 0 N N N 22.509 -2.023 17.535 -1.054 0.698 -0.552 HO17 PVZ 50 PVZ HO20 HO20 H 0 0 N N N 20.820 -1.699 14.979 -4.517 0.079 -2.910 HO20 PVZ 51 PVZ HO21 HO21 H 0 0 N N N 23.734 0.301 14.223 -6.692 0.727 -0.662 HO21 PVZ 52 PVZ HO23 HO23 H 0 0 N N N 19.326 -1.621 17.897 -2.353 2.530 1.622 HO23 PVZ 53 PVZ HO25 HO25 H 0 0 N N N 20.205 1.415 19.289 -1.619 -0.206 3.017 HO25 PVZ 54 # 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 PVZ C02 C01 SING N N 1 PVZ C01 H01 SING N N 2 PVZ C01 H01A SING N N 3 PVZ C01 H01B SING N N 4 PVZ C03 C02 SING N N 5 PVZ C02 H02 SING N N 6 PVZ C02 H02A SING N N 7 PVZ C04 C03 SING N N 8 PVZ C03 H03 SING N N 9 PVZ C03 H03A SING N N 10 PVZ C04 C05 SING N N 11 PVZ C04 H04 SING N N 12 PVZ C04 H04A SING N N 13 PVZ C05 C06 SING N N 14 PVZ C05 H05 SING N N 15 PVZ C05 H05A SING N N 16 PVZ C07 C06 SING N N 17 PVZ C06 H06 SING N N 18 PVZ C06 H06A SING N N 19 PVZ C07 C08 SING N N 20 PVZ C07 H07 SING N N 21 PVZ C07 H07A SING N N 22 PVZ C09 C08 SING N N 23 PVZ C08 H08 SING N N 24 PVZ C08 H08A SING N N 25 PVZ C09 N10 SING N N 26 PVZ C09 H09 SING N N 27 PVZ C09 H09A SING N N 28 PVZ N10 C14 SING Y N 29 PVZ N10 C11 SING Y N 30 PVZ C11 C12 DOUB Y N 31 PVZ C11 H11 SING N N 32 PVZ N13 C12 SING Y N 33 PVZ C12 H12 SING N N 34 PVZ C14 N13 DOUB Y N 35 PVZ N13 C15 SING N N 36 PVZ C14 H14 SING N N 37 PVZ C16 C15 SING N N 38 PVZ C15 H15 SING N N 39 PVZ C15 H15A SING N N 40 PVZ P18 C16 SING N N 41 PVZ C16 O17 SING N N 42 PVZ C16 P22 SING N N 43 PVZ O17 HO17 SING N N 44 PVZ O19 P18 DOUB N N 45 PVZ O21 P18 SING N N 46 PVZ O20 P18 SING N N 47 PVZ O20 HO20 SING N N 48 PVZ O21 HO21 SING N N 49 PVZ O24 P22 DOUB N N 50 PVZ P22 O23 SING N N 51 PVZ P22 O25 SING N N 52 PVZ O23 HO23 SING N N 53 PVZ O25 HO25 SING N N 54 # 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 PVZ SMILES ACDLabs 12.01 "O=P(O)(O)C(O)(P(=O)(O)O)C[n+]1ccn(c1)CCCCCCCCC" PVZ InChI InChI 1.03 "InChI=1S/C14H28N2O7P2/c1-2-3-4-5-6-7-8-9-15-10-11-16(13-15)12-14(17,24(18,19)20)25(21,22)23/h10-11,13,17H,2-9,12H2,1H3,(H3-,18,19,20,21,22,23)/p+1" PVZ InChIKey InChI 1.03 ANVJZSKZYXLDSP-UHFFFAOYSA-O PVZ SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCn1cc[n+](CC(O)([P](O)(O)=O)[P](O)(O)=O)c1" PVZ SMILES CACTVS 3.385 "CCCCCCCCCn1cc[n+](CC(O)([P](O)(O)=O)[P](O)(O)=O)c1" PVZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCn1cc[n+](c1)CC(O)(P(=O)(O)O)P(=O)(O)O" PVZ SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCn1cc[n+](c1)CC(O)(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 PVZ "SYSTEMATIC NAME" ACDLabs 12.01 "3-(2-hydroxy-2,2-diphosphonoethyl)-1-nonyl-1H-imidazol-3-ium" PVZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[2-(3-nonylimidazol-1-ium-1-yl)-1-oxidanyl-1-phosphono-ethyl]phosphonic 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 PVZ "Create component" 2015-01-27 EBI PVZ "Initial release" 2015-10-28 RCSB #