data_8PH # _chem_comp.id 8PH _chem_comp.name "hydrogen [(1R)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H30 N2 O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-12 _chem_comp.pdbx_modified_date 2014-06-13 _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 412.355 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8PH _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 3WCB _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 8PH OAE OAE O 0 1 N N N 10.396 -16.263 -13.069 6.494 -0.111 -0.644 OAE 8PH 1 8PH PAY PAY P 0 1 N N N 11.815 -16.498 -13.791 5.364 0.872 -0.051 PAY 8PH 2 8PH OAF OAF O 0 1 N N N 12.424 -15.032 -14.055 5.599 1.068 1.530 OAF 8PH 3 8PH OAB OAB O 0 1 N N N 11.687 -17.299 -15.029 5.451 2.224 -0.749 OAB 8PH 4 8PH CAX CAX C 0 1 N N R 12.909 -17.275 -12.495 3.717 0.146 -0.336 CAX 8PH 5 8PH PAZ PAZ P 0 1 N N N 13.003 -16.095 -11.050 2.433 1.317 0.216 PAZ 8PH 6 8PH OAG OAG O -1 1 N N N 14.425 -16.356 -10.341 1.063 0.663 0.094 OAG 8PH 7 8PH OAH OAH O 0 1 N N N 13.084 -14.620 -11.692 2.685 1.700 1.668 OAH 8PH 8 8PH OAC OAC O 0 1 N N N 11.862 -16.236 -10.118 2.481 2.638 -0.703 OAC 8PH 9 8PH OAD OAD O 0 1 N N N 12.504 -18.594 -12.122 3.549 -0.123 -1.730 OAD 8PH 10 8PH CAU CAU C 0 1 N N N 14.313 -17.388 -13.096 3.591 -1.158 0.454 CAU 8PH 11 8PH NAW NAW N 0 1 Y N N 14.355 -18.460 -14.116 2.324 -1.812 0.117 NAW 8PH 12 8PH CAK CAK C 0 1 Y N N 14.175 -18.300 -15.430 1.173 -1.739 0.820 CAK 8PH 13 8PH CAJ CAJ C 0 1 Y N N 14.494 -19.760 -13.883 2.084 -2.607 -0.971 CAJ 8PH 14 8PH CAI CAI C 0 1 Y N N 14.371 -20.407 -15.039 0.797 -2.996 -0.893 CAI 8PH 15 8PH NAV NAV N 1 1 Y N N 14.160 -19.500 -15.993 0.263 -2.447 0.208 NAV 8PH 16 8PH CAT CAT C 0 1 N N N 13.760 -19.783 -17.393 -1.121 -2.618 0.656 CAT 8PH 17 8PH CAS CAS C 0 1 N N N 14.228 -21.160 -17.865 -1.994 -1.518 0.051 CAS 8PH 18 8PH CAR CAR C 0 1 N N N 15.023 -21.014 -19.165 -3.439 -1.697 0.519 CAR 8PH 19 8PH CAQ CAQ C 0 1 N N N 14.090 -21.113 -20.374 -4.312 -0.596 -0.087 CAQ 8PH 20 8PH CAP CAP C 0 1 N N N 14.548 -20.140 -21.463 -5.758 -0.776 0.381 CAP 8PH 21 8PH CAO CAO C 0 1 N N N 15.311 -20.901 -22.548 -6.630 0.325 -0.225 CAO 8PH 22 8PH CAN CAN C 0 1 N N N 14.840 -20.440 -23.930 -8.076 0.146 0.243 CAN 8PH 23 8PH CAM CAM C 0 1 N N N 15.937 -20.684 -24.970 -8.949 1.246 -0.363 CAM 8PH 24 8PH CAL CAL C 0 1 N N N 15.875 -19.606 -26.056 -10.394 1.067 0.105 CAL 8PH 25 8PH CAA CAA C 0 1 N N N 16.285 -20.201 -27.404 -11.267 2.168 -0.501 CAA 8PH 26 8PH H1 H1 H 0 1 N N N 9.710 -16.687 -13.572 6.548 -0.964 -0.193 H1 8PH 27 8PH H2 H2 H 0 1 N N N 12.750 -14.672 -13.238 6.457 1.451 1.755 H2 8PH 28 8PH H4 H4 H 0 1 N N N 11.385 -15.416 -10.074 1.823 3.306 -0.466 H4 8PH 29 8PH H5 H5 H 0 1 N N N 13.098 -18.933 -11.462 2.693 -0.511 -1.955 H5 8PH 30 8PH H6 H6 H 0 1 N N N 15.032 -17.621 -12.296 4.419 -1.819 0.199 H6 8PH 31 8PH H7 H7 H 0 1 N N N 14.584 -16.431 -13.565 3.615 -0.940 1.521 H7 8PH 32 8PH H8 H8 H 0 1 N N N 14.061 -17.357 -15.944 1.029 -1.186 1.737 H8 8PH 33 8PH H9 H9 H 0 1 N N N 14.676 -20.214 -12.920 2.790 -2.872 -1.743 H9 8PH 34 8PH H10 H10 H 0 1 N N N 14.431 -21.476 -15.179 0.282 -3.633 -1.597 H10 8PH 35 8PH H11 H11 H 0 1 N N N 14.200 -19.017 -18.048 -1.489 -3.592 0.334 H11 8PH 36 8PH H12 H12 H 0 1 N N N 12.663 -19.739 -17.463 -1.161 -2.557 1.744 H12 8PH 37 8PH H13 H13 H 0 1 N N N 13.353 -21.804 -18.041 -1.626 -0.544 0.373 H13 8PH 38 8PH H14 H14 H 0 1 N N N 14.868 -21.614 -17.094 -1.954 -1.579 -1.037 H14 8PH 39 8PH H15 H15 H 0 1 N N N 15.776 -21.814 -19.221 -3.807 -2.671 0.196 H15 8PH 40 8PH H16 H16 H 0 1 N N N 15.526 -20.036 -19.174 -3.480 -1.635 1.606 H16 8PH 41 8PH H17 H17 H 0 1 N N N 13.065 -20.860 -20.066 -3.944 0.378 0.235 H17 8PH 42 8PH H18 H18 H 0 1 N N N 14.111 -22.139 -20.769 -4.272 -0.658 -1.175 H18 8PH 43 8PH H19 H19 H 0 1 N N N 15.206 -19.378 -21.019 -6.126 -1.750 0.058 H19 8PH 44 8PH H20 H20 H 0 1 N N N 13.669 -19.651 -21.909 -5.798 -0.714 1.468 H20 8PH 45 8PH H21 H21 H 0 1 N N N 15.124 -21.979 -22.439 -6.263 1.299 0.097 H21 8PH 46 8PH H22 H22 H 0 1 N N N 16.388 -20.704 -22.444 -6.590 0.263 -1.313 H22 8PH 47 8PH H23 H23 H 0 1 N N N 14.605 -19.366 -23.894 -8.444 -0.829 -0.080 H23 8PH 48 8PH H24 H24 H 0 1 N N N 13.939 -21.003 -24.213 -8.116 0.207 1.330 H24 8PH 49 8PH H25 H25 H 0 1 N N N 15.791 -21.673 -25.429 -8.581 2.220 -0.041 H25 8PH 50 8PH H26 H26 H 0 1 N N N 16.920 -20.650 -24.478 -8.909 1.185 -1.451 H26 8PH 51 8PH H27 H27 H 0 1 N N N 16.560 -18.786 -25.796 -10.762 0.093 -0.217 H27 8PH 52 8PH H28 H28 H 0 1 N N N 14.848 -19.217 -26.126 -10.434 1.128 1.193 H28 8PH 53 8PH H29 H29 H 0 1 N N N 16.238 -19.422 -28.179 -10.899 3.142 -0.178 H29 8PH 54 8PH H30 H30 H 0 1 N N N 17.312 -20.589 -27.336 -11.227 2.106 -1.588 H30 8PH 55 8PH H31 H31 H 0 1 N N N 15.600 -21.021 -27.667 -12.297 2.040 -0.167 H31 8PH 56 # 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 8PH CAA CAL SING N N 1 8PH CAL CAM SING N N 2 8PH CAM CAN SING N N 3 8PH CAN CAO SING N N 4 8PH CAO CAP SING N N 5 8PH CAP CAQ SING N N 6 8PH CAQ CAR SING N N 7 8PH CAR CAS SING N N 8 8PH CAS CAT SING N N 9 8PH CAT NAV SING N N 10 8PH NAV CAK DOUB Y N 11 8PH NAV CAI SING Y N 12 8PH CAK NAW SING Y N 13 8PH CAI CAJ DOUB Y N 14 8PH OAB PAY DOUB N N 15 8PH NAW CAJ SING Y N 16 8PH NAW CAU SING N N 17 8PH OAF PAY SING N N 18 8PH PAY OAE SING N N 19 8PH PAY CAX SING N N 20 8PH CAU CAX SING N N 21 8PH CAX OAD SING N N 22 8PH CAX PAZ SING N N 23 8PH OAH PAZ DOUB N N 24 8PH PAZ OAG SING N N 25 8PH PAZ OAC SING N N 26 8PH OAE H1 SING N N 27 8PH OAF H2 SING N N 28 8PH OAC H4 SING N N 29 8PH OAD H5 SING N N 30 8PH CAU H6 SING N N 31 8PH CAU H7 SING N N 32 8PH CAK H8 SING N N 33 8PH CAJ H9 SING N N 34 8PH CAI H10 SING N N 35 8PH CAT H11 SING N N 36 8PH CAT H12 SING N N 37 8PH CAS H13 SING N N 38 8PH CAS H14 SING N N 39 8PH CAR H15 SING N N 40 8PH CAR H16 SING N N 41 8PH CAQ H17 SING N N 42 8PH CAQ H18 SING N N 43 8PH CAP H19 SING N N 44 8PH CAP H20 SING N N 45 8PH CAO H21 SING N N 46 8PH CAO H22 SING N N 47 8PH CAN H23 SING N N 48 8PH CAN H24 SING N N 49 8PH CAM H25 SING N N 50 8PH CAM H26 SING N N 51 8PH CAL H27 SING N N 52 8PH CAL H28 SING N N 53 8PH CAA H29 SING N N 54 8PH CAA H30 SING N N 55 8PH CAA H31 SING N N 56 # 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 8PH SMILES ACDLabs 12.01 "[O-]P(=O)(O)C(O)(P(=O)(O)O)Cn1cc[n+](c1)CCCCCCCCCC" 8PH InChI InChI 1.03 "InChI=1S/C15H30N2O7P2/c1-2-3-4-5-6-7-8-9-10-16-11-12-17(14-16)13-15(18,25(19,20)21)26(22,23)24/h11-12,14,18H,2-10,13H2,1H3,(H3-,19,20,21,22,23,24)" 8PH InChIKey InChI 1.03 HGWZIIXYBMYRRK-UHFFFAOYSA-N 8PH SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCC[n+]1ccn(C[C@](O)([P](O)(O)=O)[P](O)([O-])=O)c1" 8PH SMILES CACTVS 3.370 "CCCCCCCCCC[n+]1ccn(C[C](O)([P](O)(O)=O)[P](O)([O-])=O)c1" 8PH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCC[n+]1ccn(c1)CC(O)(P(=O)(O)O)P(=O)(O)[O-]" 8PH SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCC[n+]1ccn(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 8PH "SYSTEMATIC NAME" ACDLabs 12.01 "hydrogen [(1R)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonate" 8PH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[2-(3-decylimidazol-3-ium-1-yl)-1-oxidanyl-1-phosphono-ethyl]-oxidanyl-phosphinate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8PH "Create component" 2013-06-12 PDBJ 8PH "Initial release" 2014-06-18 RCSB #