data_H23 # _chem_comp.id H23 _chem_comp.name "(1-HYDROXYDODECANE-1,1-DIYL)BIS(PHOSPHONIC ACID)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H28 O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-28 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 346.294 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H23 _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 ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 H23 CAA CAA C 0 1 N N N 30.507 45.159 18.804 10.784 0.247 0.329 CAA H23 1 H23 CAI CAI C 0 1 N N N 30.174 45.658 17.398 9.511 -0.390 -0.233 CAI H23 2 H23 CAJ CAJ C 0 1 N N N 28.771 45.204 16.989 8.289 0.368 0.289 CAJ H23 3 H23 CAK CAK C 0 1 N N N 28.394 45.850 15.658 7.016 -0.270 -0.272 CAK H23 4 H23 CAL CAL C 0 1 N N N 27.010 45.438 15.148 5.793 0.488 0.250 CAL H23 5 H23 CAM CAM C 0 1 N N N 26.748 46.152 13.819 4.521 -0.149 -0.311 CAM H23 6 H23 CAN CAN C 0 1 N N N 27.731 45.693 12.737 3.298 0.609 0.211 CAN H23 7 H23 CAO CAO C 0 1 N N N 27.489 46.365 11.382 2.026 -0.029 -0.350 CAO H23 8 H23 CAP CAP C 0 1 N N N 28.366 45.745 10.288 0.803 0.729 0.171 CAP H23 9 H23 CAQ CAQ C 0 1 N N N 27.924 46.158 8.879 -0.470 0.091 -0.390 CAQ H23 10 H23 CAR CAR C 0 1 N N N 28.759 45.453 7.804 -1.692 0.849 0.132 CAR H23 11 H23 CAS CAS C 0 1 N N N 28.411 45.861 6.366 -2.965 0.212 -0.429 CAS H23 12 H23 PAT PAT P 0 1 N N N 29.380 44.785 5.190 -3.057 -1.530 0.102 PAT H23 13 H23 OAE OAE O 0 1 N N N 28.695 43.337 5.196 -3.086 -1.600 1.710 OAE H23 14 H23 OAF OAF O 0 1 N N N 29.167 45.416 3.727 -4.289 -2.146 -0.441 OAF H23 15 H23 OAB OAB O 0 1 N N N 30.814 44.726 5.557 -1.771 -2.327 -0.447 OAB H23 16 H23 PAU PAU P 0 1 N N N 26.582 45.700 6.029 -4.422 1.115 0.193 PAU H23 17 H23 OAG OAG O 0 1 N N N 26.444 45.939 4.443 -4.448 1.050 1.671 OAG H23 18 H23 OAH OAH O 0 1 N N N 26.225 44.153 6.290 -4.340 2.653 -0.276 OAH H23 19 H23 OAC OAC O 0 1 N N N 25.764 46.666 6.788 -5.761 0.444 -0.398 OAC H23 20 H23 OAD OAD O 0 1 N N N 28.742 47.224 6.094 -2.940 0.274 -1.857 OAD H23 21 H23 HAA1 1HAA H 0 0 N N N 30.587 44.062 18.795 10.839 1.289 0.011 HAA1 H23 22 H23 HAA2 2HAA H 0 0 N N N 31.463 45.594 19.130 10.765 0.200 1.417 HAA2 H23 23 H23 HAA3 3HAA H 0 0 N N N 29.710 45.463 19.499 11.655 -0.292 -0.043 HAA3 H23 24 H23 HAI1 1HAI H 0 0 N N N 30.216 46.757 17.386 9.531 -0.343 -1.321 HAI1 H23 25 H23 HAI2 2HAI H 0 0 N N N 30.905 45.242 16.689 9.456 -1.431 0.085 HAI2 H23 26 H23 HAJ1 1HAJ H 0 0 N N N 28.757 44.109 16.882 8.269 0.320 1.378 HAJ1 H23 27 H23 HAJ2 2HAJ H 0 0 N N N 28.048 45.507 17.761 8.344 1.409 -0.028 HAJ2 H23 28 H23 HAK1 1HAK H 0 0 N N N 28.398 46.942 15.794 7.035 -0.222 -1.361 HAK1 H23 29 H23 HAK2 2HAK H 0 0 N N N 29.129 45.512 14.913 6.961 -1.311 0.045 HAK2 H23 30 H23 HAL1 1HAL H 0 0 N N N 26.978 44.349 14.998 5.774 0.441 1.339 HAL1 H23 31 H23 HAL2 2HAL H 0 0 N N N 26.240 45.717 15.883 5.849 1.529 -0.067 HAL2 H23 32 H23 HAM1 1HAM H 0 0 N N N 25.724 45.924 13.489 4.540 -0.102 -1.400 HAM1 H23 33 H23 HAM2 2HAM H 0 0 N N N 26.880 47.233 13.973 4.465 -1.191 0.006 HAM2 H23 34 H23 HAN1 1HAN H 0 0 N N N 28.750 45.942 13.068 3.279 0.561 1.299 HAN1 H23 35 H23 HAN2 2HAN H 0 0 N N N 27.589 44.611 12.599 3.353 1.650 -0.107 HAN2 H23 36 H23 HAO1 1HAO H 0 0 N N N 26.432 46.237 11.105 2.045 0.019 -1.439 HAO1 H23 37 H23 HAO2 2HAO H 0 0 N N N 27.746 47.431 11.471 1.970 -1.070 -0.033 HAO2 H23 38 H23 HAP1 1HAP H 0 0 N N N 29.403 46.080 10.441 0.784 0.681 1.260 HAP1 H23 39 H23 HAP2 2HAP H 0 0 N N N 28.274 44.651 10.363 0.858 1.770 -0.146 HAP2 H23 40 H23 HAQ1 1HAQ H 0 0 N N N 26.867 45.885 8.744 -0.450 0.139 -1.479 HAQ1 H23 41 H23 HAQ2 2HAQ H 0 0 N N N 28.066 47.244 8.774 -0.525 -0.950 -0.072 HAQ2 H23 42 H23 HAR1 1HAR H 0 0 N N N 29.816 45.702 7.980 -1.712 0.802 1.221 HAR1 H23 43 H23 HAR2 2HAR H 0 0 N N N 28.545 44.377 7.890 -1.637 1.891 -0.185 HAR2 H23 44 H23 HOAE HOAE H 0 0 N N N 28.559 43.047 4.302 -2.308 -1.213 2.134 HOAE H23 45 H23 HOAB HOAB H 0 0 N N N 31.343 44.713 4.768 -1.754 -3.262 -0.202 HOAB H23 46 H23 HOAH HOAH H 0 0 N N N 26.155 43.699 5.458 -4.319 2.771 -1.236 HOAH H23 47 H23 HOAC HOAC H 0 0 N N N 25.588 46.320 7.655 -6.577 0.874 -0.108 HOAC H23 48 H23 HOAD HOAD H 0 0 N N N 28.815 47.702 6.912 -2.891 1.173 -2.210 HOAD H23 49 # 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 H23 CAA CAI SING N N 1 H23 CAA HAA1 SING N N 2 H23 CAA HAA2 SING N N 3 H23 CAA HAA3 SING N N 4 H23 CAI CAJ SING N N 5 H23 CAI HAI1 SING N N 6 H23 CAI HAI2 SING N N 7 H23 CAJ CAK SING N N 8 H23 CAJ HAJ1 SING N N 9 H23 CAJ HAJ2 SING N N 10 H23 CAK CAL SING N N 11 H23 CAK HAK1 SING N N 12 H23 CAK HAK2 SING N N 13 H23 CAL CAM SING N N 14 H23 CAL HAL1 SING N N 15 H23 CAL HAL2 SING N N 16 H23 CAM CAN SING N N 17 H23 CAM HAM1 SING N N 18 H23 CAM HAM2 SING N N 19 H23 CAN CAO SING N N 20 H23 CAN HAN1 SING N N 21 H23 CAN HAN2 SING N N 22 H23 CAO CAP SING N N 23 H23 CAO HAO1 SING N N 24 H23 CAO HAO2 SING N N 25 H23 CAP CAQ SING N N 26 H23 CAP HAP1 SING N N 27 H23 CAP HAP2 SING N N 28 H23 CAQ CAR SING N N 29 H23 CAQ HAQ1 SING N N 30 H23 CAQ HAQ2 SING N N 31 H23 CAR CAS SING N N 32 H23 CAR HAR1 SING N N 33 H23 CAR HAR2 SING N N 34 H23 CAS PAT SING N N 35 H23 CAS PAU SING N N 36 H23 CAS OAD SING N N 37 H23 PAT OAF DOUB N N 38 H23 PAT OAE SING N N 39 H23 PAT OAB SING N N 40 H23 OAE HOAE SING N N 41 H23 OAB HOAB SING N N 42 H23 PAU OAG DOUB N N 43 H23 PAU OAH SING N N 44 H23 PAU OAC SING N N 45 H23 OAH HOAH SING N N 46 H23 OAC HOAC SING N N 47 H23 OAD HOAD SING N N 48 # 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 H23 SMILES ACDLabs 10.04 "O=P(O)(O)C(O)(CCCCCCCCCCC)P(=O)(O)O" H23 SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCC(O)([P](O)(O)=O)[P](O)(O)=O" H23 SMILES CACTVS 3.341 "CCCCCCCCCCCC(O)([P](O)(O)=O)[P](O)(O)=O" H23 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O" H23 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O" H23 InChI InChI 1.03 "InChI=1S/C12H28O7P2/c1-2-3-4-5-6-7-8-9-10-11-12(13,20(14,15)16)21(17,18)19/h13H,2-11H2,1H3,(H2,14,15,16)(H2,17,18,19)" H23 InChIKey InChI 1.03 KKVZONPEMODBBG-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 H23 "SYSTEMATIC NAME" ACDLabs 10.04 "(1-hydroxydodecane-1,1-diyl)bis(phosphonic acid)" H23 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1-hydroxy-1-phosphono-dodecyl)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 H23 "Create component" 2007-06-28 RCSB H23 "Modify descriptor" 2011-06-04 RCSB #