data_6O8 # _chem_comp.id 6O8 _chem_comp.name "(4R,7S)-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-7-[(pentanoyloxy)methyl]-3,5,8-trioxa-4lambda~5~-phosphatetradecan-1-aminium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H39 N O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2016-05-12 _chem_comp.pdbx_modified_date 2016-05-20 _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 440.489 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6O8 _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 5IRX _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 6O8 C01 C1 C 0 1 N N N 72.124 125.928 127.956 3.747 5.675 0.998 C01 6O8 1 6O8 C02 C2 C 0 1 N N N 73.119 127.027 127.589 3.245 4.230 1.026 C02 6O8 2 6O8 C03 C3 C 0 1 N N N 74.332 126.515 126.827 2.099 4.069 0.024 C03 6O8 3 6O8 C04 C4 C 0 1 N N N 75.126 127.652 126.213 1.597 2.624 0.052 C04 6O8 4 6O8 C05 C5 C 0 1 N N N 76.261 127.157 125.342 0.469 2.466 -0.935 C05 6O8 5 6O8 O06 O1 O 0 1 N N N 76.593 127.780 124.397 0.104 3.411 -1.593 O06 6O8 6 6O8 O07 O2 O 0 1 N N N 76.918 125.976 125.670 -0.131 1.274 -1.083 O07 6O8 7 6O8 C08 C6 C 0 1 N N N 77.671 126.129 126.827 -1.210 1.194 -2.051 C08 6O8 8 6O8 C09 C7 C 0 1 N N S 78.980 125.396 126.647 -1.766 -0.231 -2.079 C09 6O8 9 6O8 C10 C8 C 0 1 N N N 79.638 125.880 125.389 -0.628 -1.217 -2.352 C10 6O8 10 6O8 O11 O3 O 0 1 N N N 80.624 124.975 125.036 0.407 -1.028 -1.385 O11 6O8 11 6O8 P12 P1 P 0 1 N N N 80.064 123.670 124.242 1.762 -1.898 -1.370 P12 6O8 12 6O8 O13 O4 O 0 1 N N N 78.570 123.734 124.127 1.408 -3.437 -1.054 O13 6O8 13 6O8 O14 O5 O 0 1 N N N 80.692 123.598 122.880 2.423 -1.805 -2.691 O14 6O8 14 6O8 O15 O6 O 0 1 N N N 80.471 122.364 125.108 2.751 -1.331 -0.234 O15 6O8 15 6O8 C16 C9 C 0 1 N N N 81.610 121.783 124.609 4.078 -1.825 -0.040 C16 6O8 16 6O8 C17 C10 C 0 1 N N N 81.127 120.701 123.689 4.739 -1.071 1.116 C17 6O8 17 6O8 N18 N1 N 1 1 N N N 82.185 119.848 123.274 4.049 -1.398 2.372 N18 6O8 18 6O8 C19 C11 C 0 1 N N N 82.740 119.181 124.389 4.020 -2.855 2.549 C19 6O8 19 6O8 C20 C12 C 0 1 N N N 83.197 120.586 122.606 4.764 -0.781 3.497 C20 6O8 20 6O8 C21 C13 C 0 1 N N N 81.680 118.833 122.423 2.675 -0.882 2.323 C21 6O8 21 6O8 O22 O7 O 0 1 N N N 79.777 125.716 127.738 -2.376 -0.538 -0.798 O22 6O8 22 6O8 C23 C14 C 0 1 N N N 79.252 125.213 128.924 -3.680 -0.250 -0.660 C23 6O8 23 6O8 O24 O8 O 0 1 N N N 79.312 124.075 129.171 -4.291 0.242 -1.579 O24 6O8 24 6O8 C25 C15 C 0 1 N N N 78.542 126.105 129.909 -4.381 -0.541 0.642 C25 6O8 25 6O8 C26 C16 C 0 1 N N N 77.520 125.348 130.730 -5.849 -0.122 0.535 C26 6O8 26 6O8 C27 C17 C 0 1 N N N 76.792 126.259 131.703 -6.561 -0.417 1.857 C27 6O8 27 6O8 C28 C18 C 0 1 N N N 75.417 125.718 132.071 -8.029 0.003 1.750 C28 6O8 28 6O8 C29 C19 C 0 1 N N N 74.540 126.749 132.766 -8.741 -0.293 3.071 C29 6O8 29 6O8 H011 H1 H 0 0 N N N 71.276 126.368 128.502 2.932 6.348 1.266 H011 6O8 30 6O8 H012 H2 H 0 0 N N N 71.757 125.444 127.039 4.563 5.790 1.711 H012 6O8 31 6O8 H1 H3 H 0 1 N N N 72.621 125.180 128.591 4.103 5.917 -0.004 H1 6O8 32 6O8 H022 H4 H 0 0 N N N 73.467 127.506 128.516 4.059 3.557 0.757 H022 6O8 33 6O8 H021 H5 H 0 0 N N N 72.603 127.770 126.963 2.888 3.989 2.027 H021 6O8 34 6O8 H031 H6 H 0 0 N N N 73.992 125.843 126.025 1.285 4.742 0.292 H031 6O8 35 6O8 H032 H7 H 0 0 N N N 74.981 125.960 127.520 2.456 4.311 -0.978 H032 6O8 36 6O8 H041 H8 H 0 0 N N N 75.544 128.268 127.022 2.411 1.951 -0.216 H041 6O8 37 6O8 H042 H9 H 0 0 N N N 74.450 128.264 125.598 1.241 2.383 1.053 H042 6O8 38 6O8 H081 H10 H 0 0 N N N 77.865 127.197 127.005 -2.002 1.888 -1.770 H081 6O8 39 6O8 H082 H11 H 0 0 N N N 77.125 125.708 127.684 -0.831 1.457 -3.039 H082 6O8 40 6O8 H091 H12 H 0 0 N N N 78.796 124.313 126.582 -2.514 -0.313 -2.868 H091 6O8 41 6O8 H102 H13 H 0 0 N N N 80.086 126.870 125.561 -1.007 -2.236 -2.284 H102 6O8 42 6O8 H101 H14 H 0 0 N N N 78.893 125.950 124.583 -0.228 -1.043 -3.351 H101 6O8 43 6O8 H2 H15 H 0 1 N N N 78.321 123.716 123.210 0.972 -3.573 -0.201 H2 6O8 44 6O8 H162 H16 H 0 0 N N N 82.214 121.356 125.423 4.040 -2.888 0.195 H162 6O8 45 6O8 H161 H17 H 0 0 N N N 82.209 122.521 124.056 4.659 -1.674 -0.950 H161 6O8 46 6O8 H171 H18 H 0 0 N N N 80.675 121.165 122.800 5.786 -1.365 1.190 H171 6O8 47 6O8 H172 H19 H 0 0 N N N 80.370 120.100 124.214 4.675 0.002 0.935 H172 6O8 48 6O8 H193 H20 H 0 0 N N N 83.152 119.920 125.092 5.040 -3.238 2.585 H193 6O8 49 6O8 H191 H21 H 0 0 N N N 81.957 118.594 124.892 3.508 -3.098 3.481 H191 6O8 50 6O8 H192 H22 H 0 0 N N N 83.543 118.509 124.052 3.490 -3.313 1.714 H192 6O8 51 6O8 H202 H23 H 0 0 N N N 83.582 121.370 123.275 4.786 0.301 3.366 H202 6O8 52 6O8 H203 H24 H 0 0 N N N 84.018 119.910 122.324 4.252 -1.023 4.429 H203 6O8 53 6O8 H201 H25 H 0 0 N N N 82.776 121.049 121.702 5.784 -1.163 3.533 H201 6O8 54 6O8 H213 H26 H 0 0 N N N 80.897 118.268 122.950 2.089 -1.476 1.621 H213 6O8 55 6O8 H212 H27 H 0 0 N N N 81.255 119.291 121.518 2.227 -0.947 3.315 H212 6O8 56 6O8 H211 H28 H 0 0 N N N 82.496 118.152 122.140 2.688 0.158 1.997 H211 6O8 57 6O8 H252 H29 H 0 0 N N N 79.286 126.546 130.588 -4.323 -1.608 0.856 H252 6O8 58 6O8 H251 H30 H 0 0 N N N 78.030 126.906 129.356 -3.901 0.017 1.446 H251 6O8 59 6O8 H262 H31 H 0 0 N N N 76.785 124.892 130.051 -5.907 0.946 0.322 H262 6O8 60 6O8 H261 H32 H 0 0 N N N 78.034 124.558 131.298 -6.328 -0.680 -0.269 H261 6O8 61 6O8 H272 H33 H 0 0 N N N 77.393 126.353 132.619 -6.503 -1.484 2.070 H272 6O8 62 6O8 H271 H34 H 0 0 N N N 76.672 127.250 131.240 -6.081 0.141 2.661 H271 6O8 63 6O8 H281 H35 H 0 0 N N N 74.911 125.391 131.151 -8.087 1.070 1.536 H281 6O8 64 6O8 H282 H36 H 0 0 N N N 75.547 124.858 132.744 -8.508 -0.556 0.946 H282 6O8 65 6O8 H291 H37 H 0 0 N N N 73.565 126.300 133.005 -8.683 -1.360 3.285 H291 6O8 66 6O8 H292 H38 H 0 0 N N N 75.029 127.080 133.694 -8.261 0.266 3.875 H292 6O8 67 6O8 H3 H39 H 0 1 N N N 74.393 127.613 132.101 -9.786 0.006 2.995 H3 6O8 68 # 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 6O8 C21 N18 SING N N 1 6O8 C20 N18 SING N N 2 6O8 O14 P12 DOUB N N 3 6O8 N18 C17 SING N N 4 6O8 N18 C19 SING N N 5 6O8 C17 C16 SING N N 6 6O8 O13 P12 SING N N 7 6O8 P12 O11 SING N N 8 6O8 P12 O15 SING N N 9 6O8 O06 C05 DOUB N N 10 6O8 C16 O15 SING N N 11 6O8 O11 C10 SING N N 12 6O8 C05 O07 SING N N 13 6O8 C05 C04 SING N N 14 6O8 C10 C09 SING N N 15 6O8 O07 C08 SING N N 16 6O8 C04 C03 SING N N 17 6O8 C09 C08 SING N N 18 6O8 C09 O22 SING N N 19 6O8 C03 C02 SING N N 20 6O8 C02 C01 SING N N 21 6O8 O22 C23 SING N N 22 6O8 C23 O24 DOUB N N 23 6O8 C23 C25 SING N N 24 6O8 C25 C26 SING N N 25 6O8 C26 C27 SING N N 26 6O8 C27 C28 SING N N 27 6O8 C28 C29 SING N N 28 6O8 C01 H011 SING N N 29 6O8 C01 H012 SING N N 30 6O8 C01 H1 SING N N 31 6O8 C02 H022 SING N N 32 6O8 C02 H021 SING N N 33 6O8 C03 H031 SING N N 34 6O8 C03 H032 SING N N 35 6O8 C04 H041 SING N N 36 6O8 C04 H042 SING N N 37 6O8 C08 H081 SING N N 38 6O8 C08 H082 SING N N 39 6O8 C09 H091 SING N N 40 6O8 C10 H102 SING N N 41 6O8 C10 H101 SING N N 42 6O8 O13 H2 SING N N 43 6O8 C16 H162 SING N N 44 6O8 C16 H161 SING N N 45 6O8 C17 H171 SING N N 46 6O8 C17 H172 SING N N 47 6O8 C19 H193 SING N N 48 6O8 C19 H191 SING N N 49 6O8 C19 H192 SING N N 50 6O8 C20 H202 SING N N 51 6O8 C20 H203 SING N N 52 6O8 C20 H201 SING N N 53 6O8 C21 H213 SING N N 54 6O8 C21 H212 SING N N 55 6O8 C21 H211 SING N N 56 6O8 C25 H252 SING N N 57 6O8 C25 H251 SING N N 58 6O8 C26 H262 SING N N 59 6O8 C26 H261 SING N N 60 6O8 C27 H272 SING N N 61 6O8 C27 H271 SING N N 62 6O8 C28 H281 SING N N 63 6O8 C28 H282 SING N N 64 6O8 C29 H291 SING N N 65 6O8 C29 H292 SING N N 66 6O8 C29 H3 SING N N 67 # 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 6O8 SMILES ACDLabs 12.01 "CCCCC(OCC(OC(=O)CCCCC)COP(OCC[N+](C)(C)C)(O)=O)=O" 6O8 InChI InChI 1.03 "InChI=1S/C19H38NO8P/c1-6-8-10-12-19(22)28-17(15-25-18(21)11-9-7-2)16-27-29(23,24)26-14-13-20(3,4)5/h17H,6-16H2,1-5H3/p+1/t17-/m0/s1" 6O8 InChIKey InChI 1.03 IZTOQGOABQJQQN-KRWDZBQOSA-O 6O8 SMILES_CANONICAL CACTVS 3.385 "CCCCCC(=O)O[C@@H](COC(=O)CCCC)CO[P](O)(=O)OCC[N+](C)(C)C" 6O8 SMILES CACTVS 3.385 "CCCCCC(=O)O[CH](COC(=O)CCCC)CO[P](O)(=O)OCC[N+](C)(C)C" 6O8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCCCCC(=O)O[C@@H](COC(=O)CCCC)COP(=O)(O)OCC[N+](C)(C)C" 6O8 SMILES "OpenEye OEToolkits" 2.0.4 "CCCCCC(=O)OC(COC(=O)CCCC)COP(=O)(O)OCC[N+](C)(C)C" # 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 6O8 "SYSTEMATIC NAME" ACDLabs 12.01 "(4R,7S)-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-7-[(pentanoyloxy)methyl]-3,5,8-trioxa-4lambda~5~-phosphatetradecan-1-aminium" 6O8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-[[(2~{S})-2-hexanoyloxy-3-pentanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6O8 "Create component" 2016-05-12 RCSB 6O8 "Initial release" 2016-05-25 RCSB #