data_742 # _chem_comp.id 742 _chem_comp.name "(2,2-DIPHOSPHONOETHYL)(DODECYL)DIMETHYLPHOSPHONIUM" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H38 O6 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2007-09-04 _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 419.391 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 742 _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 2Z7I _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 742 CAA CAA C 0 1 N N N 26.389 34.437 43.192 13.434 -0.236 0.283 CAA 742 1 742 CAJ CAJ C 0 1 N N N 24.971 34.195 42.671 12.190 0.018 -0.570 CAJ 742 2 742 CAK CAK C 0 1 N N N 24.982 33.843 41.182 10.937 -0.153 0.291 CAK 742 3 742 CAL CAL C 0 1 N N N 23.552 33.654 40.675 9.693 0.101 -0.562 CAL 742 4 742 CAM CAM C 0 1 N N N 23.516 33.370 39.173 8.439 -0.070 0.299 CAM 742 5 742 CAN CAN C 0 1 N N N 24.187 32.036 38.841 7.195 0.184 -0.555 CAN 742 6 742 CAO CAO C 0 1 N N N 24.068 31.730 37.348 5.942 0.013 0.306 CAO 742 7 742 CAP CAP C 0 1 N N N 24.733 30.396 37.007 4.698 0.267 -0.547 CAP 742 8 742 CAQ CAQ C 0 1 N N N 24.586 30.104 35.514 3.445 0.096 0.314 CAQ 742 9 742 CAR CAR C 0 1 N N N 25.329 28.829 35.110 2.201 0.350 -0.540 CAR 742 10 742 CAS CAS C 0 1 N N N 25.264 28.633 33.593 0.948 0.179 0.321 CAS 742 11 742 CAT CAT C 0 1 N N N 26.228 27.522 33.177 -0.296 0.433 -0.532 CAT 742 12 742 PAY PAY P 1 1 N N N 26.327 27.265 31.387 -1.789 0.229 0.494 PAY 742 13 742 CAB CAB C 0 1 N N N 28.072 27.287 30.982 -1.843 -1.469 1.156 CAB 742 14 742 CAC CAC C 0 1 N N N 25.478 28.575 30.506 -1.745 1.419 1.874 CAC 742 15 742 CAU CAU C 0 1 N N N 25.622 25.629 31.052 -3.271 0.532 -0.523 CAU 742 16 742 CAV CAV C 0 1 N N N 25.254 25.430 29.579 -4.520 0.125 0.261 CAV 742 17 742 PAX PAX P 0 1 N N N 26.627 24.668 28.620 -5.888 1.261 -0.142 PAX 742 18 742 OAH OAH O 0 1 N N N 27.706 25.838 28.363 -5.640 2.678 0.582 OAH 742 19 742 OAI OAI O 0 1 N N N 27.348 23.622 29.601 -5.954 1.477 -1.736 OAI 742 20 742 OAE OAE O 0 1 N N N 26.130 24.035 27.378 -7.165 0.682 0.331 OAE 742 21 742 PAW PAW P 0 1 N N N 23.739 24.400 29.423 -4.992 -1.578 -0.187 PAW 742 22 742 OAF OAF O 0 1 N N N 23.329 24.348 27.869 -4.838 -1.764 -1.647 OAF 742 23 742 OAG OAG O 0 1 N N N 24.081 22.882 29.832 -4.042 -2.620 0.590 OAG 742 24 742 OAD OAD O 0 1 N N N 22.644 24.973 30.239 -6.526 -1.837 0.228 OAD 742 25 742 HOAH HOAH H 0 0 N N N 27.918 26.260 29.187 -4.819 3.115 0.319 HOAH 742 26 742 HOAI HOAI H 0 0 N N N 27.490 22.803 29.142 -6.609 2.129 -2.018 HOAI 742 27 742 HAV HAV H 0 1 N N N 25.062 26.428 29.158 -4.310 0.175 1.330 HAV 742 28 742 HAU1 1HAU H 0 0 N N N 26.366 24.868 31.329 -3.329 1.591 -0.775 HAU1 742 29 742 HAU2 2HAU H 0 0 N N N 24.697 25.539 31.641 -3.210 -0.056 -1.439 HAU2 742 30 742 HAC1 1HAC H 0 0 N N N 25.304 29.422 31.186 -1.801 2.434 1.480 HAC1 742 31 742 HAC2 2HAC H 0 0 N N N 26.095 28.906 29.658 -2.592 1.239 2.536 HAC2 742 32 742 HAC3 3HAC H 0 0 N N N 24.513 28.200 30.133 -0.816 1.296 2.431 HAC3 742 33 742 HAB1 1HAB H 0 0 N N N 28.195 27.292 29.889 -0.928 -1.671 1.713 HAB1 742 34 742 HAB2 2HAB H 0 0 N N N 28.535 28.190 31.407 -2.702 -1.572 1.819 HAB2 742 35 742 HAB3 3HAB H 0 0 N N N 28.557 26.393 31.402 -1.932 -2.177 0.333 HAB3 742 36 742 HAT1 1HAT H 0 0 N N N 27.232 27.790 33.538 -0.263 1.448 -0.929 HAT1 742 37 742 HAT2 2HAT H 0 0 N N N 25.848 26.587 33.615 -0.322 -0.279 -1.358 HAT2 742 38 742 HAS1 1HAS H 0 0 N N N 24.240 28.356 33.304 0.916 -0.836 0.717 HAS1 742 39 742 HAS2 2HAS H 0 0 N N N 25.548 29.570 33.091 0.974 0.890 1.146 HAS2 742 40 742 HAR1 1HAR H 0 0 N N N 26.382 28.911 35.419 2.234 1.365 -0.936 HAR1 742 41 742 HAR2 2HAR H 0 0 N N N 24.855 27.967 35.603 2.175 -0.362 -1.365 HAR2 742 42 742 HAQ1 1HAQ H 0 0 N N N 23.518 29.979 35.282 3.413 -0.919 0.710 HAQ1 742 43 742 HAQ2 2HAQ H 0 0 N N N 25.019 30.946 34.955 3.471 0.807 1.139 HAQ2 742 44 742 HAP1 1HAP H 0 0 N N N 25.801 30.447 37.264 4.731 1.282 -0.944 HAP1 742 45 742 HAP2 2HAP H 0 0 N N N 24.247 29.593 37.581 4.672 -0.445 -1.373 HAP2 742 46 742 HAO1 1HAO H 0 0 N N N 23.003 31.678 37.078 5.910 -1.002 0.702 HAO1 742 47 742 HAO2 2HAO H 0 0 N N N 24.573 32.528 36.785 5.969 0.724 1.131 HAO2 742 48 742 HAN1 1HAN H 0 0 N N N 25.251 32.091 39.113 7.228 1.199 -0.951 HAN1 742 49 742 HAN2 2HAN H 0 0 N N N 23.688 31.237 39.408 7.169 -0.528 -1.380 HAN2 742 50 742 HAM1 1HAM H 0 0 N N N 22.467 33.332 38.844 8.407 -1.085 0.695 HAM1 742 51 742 HAM2 2HAM H 0 0 N N N 24.062 34.172 38.655 8.466 0.641 1.124 HAM2 742 52 742 HAL1 1HAL H 0 0 N N N 23.099 32.804 41.206 9.725 1.116 -0.959 HAL1 742 53 742 HAL2 2HAL H 0 0 N N N 22.995 34.584 40.862 9.666 -0.611 -1.388 HAL2 742 54 742 HAK1 1HAK H 0 0 N N N 25.461 34.658 40.620 10.904 -1.168 0.687 HAK1 742 55 742 HAK2 2HAK H 0 0 N N N 25.542 32.907 41.038 10.963 0.558 1.116 HAK2 742 56 742 HAJ1 1HAJ H 0 0 N N N 24.523 33.361 43.231 12.222 1.033 -0.966 HAJ1 742 57 742 HAJ2 2HAJ H 0 0 N N N 24.386 35.117 42.808 12.163 -0.694 -1.395 HAJ2 742 58 742 HAA1 1HAA H 0 0 N N N 27.087 34.495 42.344 13.460 0.475 1.109 HAA1 742 59 742 HAA2 2HAA H 0 0 N N N 26.416 35.382 43.755 13.401 -1.251 0.680 HAA2 742 60 742 HAA3 3HAA H 0 0 N N N 26.683 33.608 43.852 14.326 -0.114 -0.330 HAA3 742 61 742 HOAG HOAG H 0 0 N N N 24.148 22.350 29.048 -4.189 -2.649 1.545 HOAG 742 62 742 HOAD HOAD H 0 0 N N N 22.945 25.096 31.132 -6.845 -2.725 0.019 HOAD 742 63 # 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 742 CAA CAJ SING N N 1 742 CAA HAA1 SING N N 2 742 CAA HAA2 SING N N 3 742 CAA HAA3 SING N N 4 742 CAJ CAK SING N N 5 742 CAJ HAJ1 SING N N 6 742 CAJ HAJ2 SING N N 7 742 CAK CAL SING N N 8 742 CAK HAK1 SING N N 9 742 CAK HAK2 SING N N 10 742 CAL CAM SING N N 11 742 CAL HAL1 SING N N 12 742 CAL HAL2 SING N N 13 742 CAM CAN SING N N 14 742 CAM HAM1 SING N N 15 742 CAM HAM2 SING N N 16 742 CAN CAO SING N N 17 742 CAN HAN1 SING N N 18 742 CAN HAN2 SING N N 19 742 CAO CAP SING N N 20 742 CAO HAO1 SING N N 21 742 CAO HAO2 SING N N 22 742 CAP CAQ SING N N 23 742 CAP HAP1 SING N N 24 742 CAP HAP2 SING N N 25 742 CAQ CAR SING N N 26 742 CAQ HAQ1 SING N N 27 742 CAQ HAQ2 SING N N 28 742 CAR CAS SING N N 29 742 CAR HAR1 SING N N 30 742 CAR HAR2 SING N N 31 742 CAS CAT SING N N 32 742 CAS HAS1 SING N N 33 742 CAS HAS2 SING N N 34 742 CAT PAY SING N N 35 742 CAT HAT1 SING N N 36 742 CAT HAT2 SING N N 37 742 PAY CAU SING N N 38 742 PAY CAC SING N N 39 742 PAY CAB SING N N 40 742 CAB HAB1 SING N N 41 742 CAB HAB2 SING N N 42 742 CAB HAB3 SING N N 43 742 CAC HAC1 SING N N 44 742 CAC HAC2 SING N N 45 742 CAC HAC3 SING N N 46 742 CAU CAV SING N N 47 742 CAU HAU1 SING N N 48 742 CAU HAU2 SING N N 49 742 CAV PAX SING N N 50 742 CAV HAV SING N N 51 742 CAV PAW SING N N 52 742 PAX OAH SING N N 53 742 PAX OAE DOUB N N 54 742 PAX OAI SING N N 55 742 OAH HOAH SING N N 56 742 OAI HOAI SING N N 57 742 PAW OAF DOUB N N 58 742 PAW OAG SING N N 59 742 PAW OAD SING N N 60 742 OAG HOAG SING N N 61 742 OAD HOAD SING N N 62 # 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 742 SMILES ACDLabs 10.04 "O=P(O)(O)C(C[P+](CCCCCCCCCCCC)(C)C)P(=O)(O)O" 742 SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCC[P+](C)(C)CC([P](O)(O)=O)[P](O)(O)=O" 742 SMILES CACTVS 3.341 "CCCCCCCCCCCC[P+](C)(C)CC([P](O)(O)=O)[P](O)(O)=O" 742 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCC[P+](C)(C)CC(P(=O)(O)O)P(=O)(O)O" 742 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCC[P+](C)(C)CC(P(=O)(O)O)P(=O)(O)O" 742 InChI InChI 1.03 "InChI=1S/C16H37O6P3/c1-4-5-6-7-8-9-10-11-12-13-14-23(2,3)15-16(24(17,18)19)25(20,21)22/h16H,4-15H2,1-3H3,(H3-,17,18,19,20,21,22)/p+1" 742 InChIKey InChI 1.03 QCMHKGWUOSRYCF-UHFFFAOYSA-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 742 "SYSTEMATIC NAME" ACDLabs 10.04 "(2,2-diphosphonoethyl)(dodecyl)dimethylphosphonium" 742 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,2-diphosphonoethyl-dodecyl-dimethyl-phosphanium # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 742 "Create component" 2007-09-04 RCSB 742 "Modify descriptor" 2011-06-04 RCSB #