data_6R2 # _chem_comp.id 6R2 _chem_comp.name "[bis(chloranyl)-[oxidanyl-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]methyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H28 Cl2 O6 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-21 _chem_comp.pdbx_modified_date 2019-06-07 _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 449.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6R2 _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 5GH2 _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 6R2 OAG O1 O 0 1 N N N -3.944 -28.367 -1.331 6.515 2.157 -0.152 OAG 6R2 1 6R2 PAY P1 P 0 1 N N N -3.759 -27.072 -0.581 5.856 0.689 -0.083 PAY 6R2 2 6R2 OAH O2 O 0 1 N N N -3.309 -26.016 -1.588 6.282 -0.098 -1.261 OAH 6R2 3 6R2 OAE O3 O 0 1 N N N -2.827 -27.315 0.442 6.338 -0.053 1.262 OAE 6R2 4 6R2 CAX C1 C 0 1 N N N -5.355 -26.601 0.016 4.039 0.839 -0.076 CAX 6R2 5 6R2 CLJ CL1 CL 0 0 N N N -5.112 -25.137 0.756 3.520 1.798 1.359 CLJ 6R2 6 6R2 CLK CL2 CL 0 0 N N N -5.921 -27.801 1.160 3.499 1.670 -1.582 CLK 6R2 7 6R2 PAZ P2 P 0 1 N N N -6.590 -26.420 -1.300 3.293 -0.823 0.001 PAZ 6R2 8 6R2 OAI O4 O 0 1 N N N -7.137 -27.806 -1.456 3.775 -1.565 1.346 OAI 6R2 9 6R2 OAF O5 O 0 1 N N N -5.887 -25.969 -2.466 3.719 -1.610 -1.177 OAF 6R2 10 6R2 OAT O6 O 0 1 N N N -7.608 -25.476 -0.755 1.689 -0.691 0.007 OAT 6R2 11 6R2 CAQ C2 C 0 1 N N N -8.834 -25.611 -0.113 0.814 -1.820 -0.042 CAQ 6R2 12 6R2 CAN C3 C 0 1 N N N -8.615 -25.288 1.332 -0.617 -1.349 -0.022 CAN 6R2 13 6R2 CAW C4 C 0 1 N N N -9.510 -24.410 2.178 -1.490 -1.941 0.754 CAW 6R2 14 6R2 CAD C5 C 0 1 N N N -10.756 -23.706 1.674 -1.097 -3.171 1.531 CAD 6R2 15 6R2 CAS C6 C 0 1 N N N -9.142 -24.246 3.637 -2.889 -1.393 0.870 CAS 6R2 16 6R2 CAP C7 C 0 1 N N N -8.889 -22.798 4.026 -3.807 -2.127 -0.109 CAP 6R2 17 6R2 CAM C8 C 0 1 N N N -10.240 -22.125 4.038 -5.206 -1.578 0.007 CAM 6R2 18 6R2 CAV C9 C 0 1 N N N -10.250 -20.698 3.732 -5.791 -1.048 -1.039 CAV 6R2 19 6R2 CAC C10 C 0 1 N N N -8.954 -20.005 3.381 -5.020 -0.866 -2.321 CAC 6R2 20 6R2 CAR C11 C 0 1 N N N -11.540 -19.996 3.641 -7.233 -0.620 -0.960 CAR 6R2 21 6R2 CAO C12 C 0 1 N N N -11.745 -18.985 4.669 -7.305 0.870 -0.620 CAO 6R2 22 6R2 CAL C13 C 0 1 N N N -11.883 -19.603 5.977 -8.748 1.299 -0.541 CAL 6R2 23 6R2 CAU C14 C 0 1 N N N -12.421 -18.692 7.081 -9.198 1.885 0.541 CAU 6R2 24 6R2 CAB C15 C 0 1 N N N -12.807 -17.263 6.861 -10.641 2.313 0.620 CAB 6R2 25 6R2 CAA C16 C 0 1 N N N -12.579 -19.239 8.422 -8.274 2.130 1.706 CAA 6R2 26 6R2 H1 H1 H 0 1 N N N -3.741 -28.233 -2.249 7.482 2.154 -0.158 H1 6R2 27 6R2 H2 H2 H 0 1 N N N -2.066 -26.761 0.315 6.093 0.408 2.076 H2 6R2 28 6R2 H3 H3 H 0 1 N N N -6.914 -28.140 -2.317 3.530 -1.104 2.160 H3 6R2 29 6R2 H4 H4 H 0 1 N N N -9.566 -24.915 -0.548 0.999 -2.383 -0.957 H4 6R2 30 6R2 H5 H5 H 0 1 N N N -9.202 -26.642 -0.217 0.999 -2.460 0.821 H5 6R2 31 6R2 H6 H6 H 0 1 N N N -7.747 -25.717 1.810 -0.923 -0.523 -0.647 H6 6R2 32 6R2 H7 H7 H 0 1 N N N -11.214 -23.137 2.496 -0.620 -2.873 2.466 H7 6R2 33 6R2 H8 H8 H 0 1 N N N -10.484 -23.019 0.859 -1.985 -3.763 1.749 H8 6R2 34 6R2 H9 H9 H 0 1 N N N -11.473 -24.452 1.301 -0.399 -3.765 0.941 H9 6R2 35 6R2 H10 H10 H 0 1 N N N -9.966 -24.636 4.252 -3.253 -1.537 1.888 H10 6R2 36 6R2 H11 H11 H 0 1 N N N -8.229 -24.827 3.836 -2.883 -0.329 0.635 H11 6R2 37 6R2 H12 H12 H 0 1 N N N -8.428 -22.746 5.023 -3.444 -1.982 -1.126 H12 6R2 38 6R2 H13 H13 H 0 1 N N N -8.229 -22.315 3.291 -3.814 -3.191 0.127 H13 6R2 39 6R2 H14 H14 H 0 1 N N N -11.147 -22.668 4.260 -5.727 -1.622 0.952 H14 6R2 40 6R2 H15 H15 H 0 1 N N N -8.115 -20.704 3.517 -5.077 -1.781 -2.912 H15 6R2 41 6R2 H16 H16 H 0 1 N N N -8.988 -19.673 2.333 -5.449 -0.040 -2.889 H16 6R2 42 6R2 H17 H17 H 0 1 N N N -8.815 -19.133 4.038 -3.978 -0.646 -2.091 H17 6R2 43 6R2 H18 H18 H 0 1 N N N -11.597 -19.505 2.658 -7.719 -0.797 -1.919 H18 6R2 44 6R2 H19 H19 H 0 1 N N N -12.345 -20.741 3.725 -7.741 -1.194 -0.184 H19 6R2 45 6R2 H20 H20 H 0 1 N N N -10.882 -18.302 4.681 -6.820 1.048 0.340 H20 6R2 46 6R2 H21 H21 H 0 1 N N N -12.659 -18.417 4.440 -6.798 1.445 -1.395 H21 6R2 47 6R2 H22 H22 H 0 1 N N N -11.623 -20.636 6.157 -9.410 1.123 -1.375 H22 6R2 48 6R2 H23 H23 H 0 1 N N N -13.162 -16.829 7.807 -11.240 1.500 1.031 H23 6R2 49 6R2 H24 H24 H 0 1 N N N -11.933 -16.698 6.503 -10.726 3.188 1.265 H24 6R2 50 6R2 H25 H25 H 0 1 N N N -13.609 -17.211 6.110 -11.002 2.561 -0.378 H25 6R2 51 6R2 H26 H26 H 0 1 N N N -12.973 -18.461 9.092 -7.449 2.766 1.386 H26 6R2 52 6R2 H27 H27 H 0 1 N N N -13.280 -20.086 8.392 -8.824 2.624 2.508 H27 6R2 53 6R2 H28 H28 H 0 1 N N N -11.603 -19.584 8.795 -7.882 1.179 2.065 H28 6R2 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 6R2 OAF PAZ DOUB N N 1 6R2 OAH PAY DOUB N N 2 6R2 OAI PAZ SING N N 3 6R2 OAG PAY SING N N 4 6R2 PAZ OAT SING N N 5 6R2 PAZ CAX SING N N 6 6R2 OAT CAQ SING N N 7 6R2 PAY CAX SING N N 8 6R2 PAY OAE SING N N 9 6R2 CAQ CAN SING N N 10 6R2 CAX CLJ SING N N 11 6R2 CAX CLK SING N N 12 6R2 CAN CAW DOUB N E 13 6R2 CAD CAW SING N N 14 6R2 CAW CAS SING N N 15 6R2 CAC CAV SING N N 16 6R2 CAS CAP SING N N 17 6R2 CAR CAV SING N N 18 6R2 CAR CAO SING N N 19 6R2 CAV CAM DOUB N E 20 6R2 CAP CAM SING N N 21 6R2 CAO CAL SING N N 22 6R2 CAL CAU DOUB N N 23 6R2 CAB CAU SING N N 24 6R2 CAU CAA SING N N 25 6R2 OAG H1 SING N N 26 6R2 OAE H2 SING N N 27 6R2 OAI H3 SING N N 28 6R2 CAQ H4 SING N N 29 6R2 CAQ H5 SING N N 30 6R2 CAN H6 SING N N 31 6R2 CAD H7 SING N N 32 6R2 CAD H8 SING N N 33 6R2 CAD H9 SING N N 34 6R2 CAS H10 SING N N 35 6R2 CAS H11 SING N N 36 6R2 CAP H12 SING N N 37 6R2 CAP H13 SING N N 38 6R2 CAM H14 SING N N 39 6R2 CAC H15 SING N N 40 6R2 CAC H16 SING N N 41 6R2 CAC H17 SING N N 42 6R2 CAR H18 SING N N 43 6R2 CAR H19 SING N N 44 6R2 CAO H20 SING N N 45 6R2 CAO H21 SING N N 46 6R2 CAL H22 SING N N 47 6R2 CAB H23 SING N N 48 6R2 CAB H24 SING N N 49 6R2 CAB H25 SING N N 50 6R2 CAA H26 SING N N 51 6R2 CAA H27 SING N N 52 6R2 CAA H28 SING N N 53 # # 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 6R2 InChI InChI 1.03 "InChI=1S/C16H28Cl2O6P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-26(22,23)16(17,18)25(19,20)21/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,22,23)(H2,19,20,21)/b14-9+,15-11+" 6R2 InChIKey InChI 1.03 SCZVAQFGXARGRA-YFVJMOTDSA-N 6R2 SMILES_CANONICAL CACTVS 3.385 "CC(C)=CCCC(/C)=C/CCC(/C)=C/CO[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O" 6R2 SMILES CACTVS 3.385 "CC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O" 6R2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(=CCC/C(=C/CC/C(=C/COP(=O)(C(P(=O)(O)O)(Cl)Cl)O)/C)/C)C" 6R2 SMILES "OpenEye OEToolkits" 2.0.5 "CC(=CCCC(=CCCC(=CCOP(=O)(C(P(=O)(O)O)(Cl)Cl)O)C)C)C" # _pdbx_chem_comp_identifier.comp_id 6R2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "[bis(chloranyl)-[oxidanyl-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]methyl]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 6R2 "Create component" 2016-06-21 PDBJ 6R2 "Initial release" 2019-06-12 RCSB ##