data_1F7 # _chem_comp.id 1F7 _chem_comp.name "S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxytetradecanethioate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H49 N2 O9 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-14 _chem_comp.pdbx_modified_date 2013-11-08 _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 584.703 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1F7 _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 4IHF _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 1F7 O1P O1P O 0 1 N N N 13.530 6.771 42.197 11.337 2.456 -1.571 O1P 1F6 1 1F7 P P P 0 1 N N N 13.370 5.241 42.211 10.160 3.003 -0.861 P 1F6 2 1F7 O2P O2P O 0 1 N N N 14.432 4.683 43.134 8.894 3.021 -1.856 O2P 1F6 3 1F7 O3P O3P O 0 1 N N N 13.543 4.655 40.754 9.826 2.081 0.415 O3P 1F6 4 1F7 C1 C1 C 0 1 N N N 25.377 -4.016 40.111 -3.210 -1.321 -0.684 C1 1F6 5 1F7 O1C O1C O 0 1 N N N 24.533 -4.835 40.443 -3.060 -0.803 0.403 O1C 1F6 6 1F7 C2 C2 C 0 1 N N N 26.630 -4.434 39.385 -4.594 -1.480 -1.259 C2 1F6 7 1F7 C3 C3 C 0 1 N N R 26.497 -5.222 38.085 -5.622 -0.912 -0.278 C3 1F6 8 1F7 O3C O3C O 0 1 N N N 27.691 -5.806 37.787 -5.618 -1.690 0.920 O3C 1F6 9 1F7 C4 C4 C 0 1 N N N 26.055 -4.348 36.910 -7.013 -0.960 -0.913 C4 1F6 10 1F7 C5 C5 C 0 1 N N N 24.764 -3.600 36.994 -8.021 -0.278 0.015 C5 1F6 11 1F7 C6 C6 C 0 1 N N N 23.854 -3.769 35.804 -9.412 -0.326 -0.620 C6 1F6 12 1F7 C7 C7 C 0 1 N N N 22.828 -2.655 35.513 -10.420 0.355 0.308 C7 1F6 13 1F7 C8 C8 C 0 1 N N N 21.589 -2.535 36.408 -11.811 0.307 -0.326 C8 1F6 14 1F7 C9 C9 C 0 1 N N N 20.315 -2.128 35.693 -12.819 0.988 0.601 C9 1F6 15 1F7 C10 C10 C 0 1 N N N 19.417 -1.068 36.311 -14.210 0.940 -0.033 C10 1F6 16 1F7 C11 C11 C 0 1 N N N 17.909 -1.410 36.390 -15.218 1.622 0.895 C11 1F6 17 1F7 C12 C12 C 0 1 N N N 16.909 -0.277 36.051 -16.609 1.574 0.260 C12 1F6 18 1F7 C13 C13 C 0 1 N N N 15.495 -0.675 35.643 -17.617 2.255 1.188 C13 1F6 19 1F7 C14 C14 C 0 1 N N N 15.342 -1.879 34.727 -19.008 2.207 0.553 C14 1F6 20 1F7 C28 C28 C 0 1 N N N 13.592 3.285 40.581 9.604 0.672 0.321 C28 1F6 21 1F7 C29 C29 C 0 1 N N N 14.888 2.746 40.042 9.314 0.107 1.712 C29 1F6 22 1F7 C30 C30 C 0 1 N N N 14.698 1.407 39.376 10.509 0.374 2.630 C30 1F6 23 1F7 C31 C31 C 0 1 N N N 15.360 3.746 39.003 8.068 0.783 2.289 C31 1F6 24 1F7 C32 C32 C 0 1 N N S 15.829 2.487 41.197 9.075 -1.401 1.611 C32 1F6 25 1F7 O33 O33 O 0 1 N N N 15.881 3.482 42.139 10.279 -2.047 1.192 O33 1F6 26 1F7 C34 C34 C 0 1 N N N 17.277 2.157 40.847 7.985 -1.670 0.606 C34 1F6 27 1F7 O35 O35 O 0 1 N N N 17.910 2.709 39.945 8.263 -2.125 -0.483 O35 1F6 28 1F7 N36 N36 N 0 1 N N N 17.907 1.144 41.656 6.701 -1.406 0.918 N36 1F6 29 1F7 C37 C37 C 0 1 N N N 19.291 0.793 41.350 5.630 -1.768 -0.014 C37 1F6 30 1F7 C38 C38 C 0 1 N N N 19.420 -0.261 40.250 4.279 -1.361 0.577 C38 1F6 31 1F7 C39 C39 C 0 1 N N N 20.840 -0.645 39.900 3.179 -1.733 -0.383 C39 1F6 32 1F7 O40 O40 O 0 1 N N N 21.534 0.114 39.210 3.448 -2.271 -1.436 O40 1F6 33 1F7 N41 N41 N 0 1 N N N 21.346 -1.896 40.380 1.894 -1.468 -0.071 N41 1F6 34 1F7 C42 C42 C 0 1 N N N 22.682 -2.263 40.058 0.824 -1.830 -1.004 C42 1F6 35 1F7 C43 C43 C 0 1 N N N 23.713 -1.765 41.035 -0.527 -1.423 -0.413 C43 1F6 36 1F7 S44 S44 S 0 1 N N N 25.386 -2.403 40.873 -1.849 -1.870 -1.565 S44 1F6 37 1F7 O1 O1 O 0 1 N Y N 12.018 4.584 42.458 10.478 4.503 -0.370 O1 1F6 38 1F7 H1 H1 H 0 1 N N N 14.949 5.396 43.490 8.085 3.369 -1.456 H1 1F6 39 1F7 H2 H2 H 0 1 N N N 27.215 -5.054 40.080 -4.659 -0.943 -2.205 H2 1F6 40 1F7 H3 H3 H 0 1 N N N 27.190 -3.516 39.151 -4.798 -2.538 -1.426 H3 1F6 41 1F7 H4 H4 H 0 1 N N N 25.728 -5.994 38.237 -5.366 0.121 -0.042 H4 1F6 42 1F7 H5 H5 H 0 1 N N N 27.969 -6.350 38.515 -5.838 -2.622 0.785 H5 1F6 43 1F7 H6 H6 H 0 1 N N N 25.987 -5.005 36.030 -6.993 -0.441 -1.871 H6 1F6 44 1F7 H7 H7 H 0 1 N N N 26.847 -3.602 36.750 -7.306 -1.998 -1.068 H7 1F6 45 1F7 H8 H8 H 0 1 N N N 24.995 -2.530 37.098 -8.041 -0.797 0.974 H8 1F6 46 1F7 H9 H9 H 0 1 N N N 24.225 -3.947 37.888 -7.728 0.760 0.170 H9 1F6 47 1F7 H10 H10 H 0 1 N N N 23.290 -4.702 35.953 -9.392 0.192 -1.578 H10 1F6 48 1F7 H11 H11 H 0 1 N N N 24.494 -3.865 34.914 -9.705 -1.365 -0.775 H11 1F6 49 1F7 H12 H12 H 0 1 N N N 23.365 -1.697 35.576 -10.440 -0.164 1.267 H12 1F6 50 1F7 H13 H13 H 0 1 N N N 22.469 -2.807 34.484 -10.127 1.393 0.463 H13 1F6 51 1F7 H14 H14 H 0 1 N N N 21.416 -3.512 36.883 -11.791 0.826 -1.285 H14 1F6 52 1F7 H15 H15 H 0 1 N N N 21.800 -1.783 37.183 -12.104 -0.731 -0.481 H15 1F6 53 1F7 H16 H16 H 0 1 N N N 19.706 -3.037 35.581 -12.839 0.470 1.560 H16 1F6 54 1F7 H17 H17 H 0 1 N N N 20.609 -1.759 34.700 -12.526 2.027 0.757 H17 1F6 55 1F7 H18 H18 H 0 1 N N N 19.773 -0.882 37.335 -14.190 1.459 -0.992 H18 1F6 56 1F7 H19 H19 H 0 1 N N N 19.522 -0.150 35.714 -14.503 -0.098 -0.188 H19 1F6 57 1F7 H20 H20 H 0 1 N N N 17.698 -1.742 37.417 -15.238 1.103 1.853 H20 1F6 58 1F7 H21 H21 H 0 1 N N N 17.720 -2.238 35.691 -14.925 2.660 1.050 H21 1F6 59 1F7 H22 H22 H 0 1 N N N 17.339 0.303 35.221 -16.589 2.093 -0.698 H22 1F6 60 1F7 H23 H23 H 0 1 N N N 16.825 0.364 36.941 -16.902 0.535 0.105 H23 1F6 61 1F7 H24 H24 H 0 1 N N N 15.044 0.188 35.131 -17.637 1.736 2.146 H24 1F6 62 1F7 H25 H25 H 0 1 N N N 14.934 -0.889 36.565 -17.324 3.293 1.343 H25 1F6 63 1F7 H26 H26 H 0 1 N N N 14.275 -2.048 34.518 -18.988 2.726 -0.405 H26 1F6 64 1F7 H27 H27 H 0 1 N N N 15.875 -1.692 33.783 -19.301 1.169 0.398 H27 1F6 65 1F7 H28 H28 H 0 1 N N N 15.765 -2.768 35.217 -19.726 2.693 1.214 H28 1F6 66 1F7 H29 H29 H 0 1 N N N 12.791 3.003 39.882 8.752 0.482 -0.333 H29 1F6 67 1F7 H30 H30 H 0 1 N N N 13.409 2.813 41.558 10.491 0.191 -0.090 H30 1F6 68 1F7 H31 H31 H 0 1 N N N 14.355 0.672 40.120 10.621 1.448 2.778 H31 1F6 69 1F7 H32 H32 H 0 1 N N N 13.947 1.498 38.578 10.343 -0.110 3.592 H32 1F6 70 1F7 H33 H33 H 0 1 N N N 15.653 1.074 38.944 11.414 -0.027 2.173 H33 1F6 71 1F7 H34 H34 H 0 1 N N N 15.503 4.728 39.477 7.248 0.701 1.575 H34 1F6 72 1F7 H35 H35 H 0 1 N N N 16.313 3.405 38.572 7.788 0.294 3.222 H35 1F6 73 1F7 H36 H36 H 0 1 N N N 14.607 3.830 38.206 8.281 1.835 2.479 H36 1F6 74 1F7 H37 H37 H 0 1 N N N 15.439 1.588 41.697 8.776 -1.788 2.585 H37 1F6 75 1F7 H38 H38 H 0 1 N N N 16.492 3.238 42.824 10.605 -1.751 0.331 H38 1F6 76 1F7 H39 H39 H 0 1 N N N 17.413 0.697 42.402 6.485 -0.975 1.761 H39 1F6 77 1F7 H40 H40 H 0 1 N N N 19.762 0.403 42.264 5.784 -1.250 -0.961 H40 1F6 78 1F7 H41 H41 H 0 1 N N N 19.818 1.702 41.025 5.644 -2.844 -0.183 H41 1F6 79 1F7 H42 H42 H 0 1 N N N 18.939 0.132 39.342 4.126 -1.878 1.524 H42 1F6 80 1F7 H43 H43 H 0 1 N N N 18.893 -1.168 40.582 4.266 -0.284 0.745 H43 1F6 81 1F7 H44 H44 H 0 1 N N N 20.771 -2.500 40.931 1.679 -1.038 0.771 H44 1F6 82 1F7 H45 H45 H 0 1 N N N 22.740 -3.361 40.026 0.977 -1.312 -1.951 H45 1F6 83 1F7 H46 H46 H 0 1 N N N 22.922 -1.854 39.065 0.838 -2.907 -1.172 H46 1F6 84 1F7 H47 H47 H 0 1 N N N 23.766 -0.671 40.930 -0.680 -1.941 0.534 H47 1F6 85 1F7 H48 H48 H 0 1 N N N 23.360 -2.019 42.045 -0.540 -0.347 -0.244 H48 1F6 86 1F7 H49 H49 H 0 1 N N N 11.358 5.255 42.589 10.688 5.116 -1.089 H49 1F6 87 # 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 1F7 C14 C13 SING N N 1 1F7 C7 C6 SING N N 2 1F7 C7 C8 SING N N 3 1F7 C13 C12 SING N N 4 1F7 C9 C10 SING N N 5 1F7 C9 C8 SING N N 6 1F7 C6 C5 SING N N 7 1F7 C12 C11 SING N N 8 1F7 C10 C11 SING N N 9 1F7 C4 C5 SING N N 10 1F7 C4 C3 SING N N 11 1F7 O3C C3 SING N N 12 1F7 C3 C2 SING N N 13 1F7 C31 C29 SING N N 14 1F7 O40 C39 DOUB N N 15 1F7 C30 C29 SING N N 16 1F7 C2 C1 SING N N 17 1F7 C39 C38 SING N N 18 1F7 C39 N41 SING N N 19 1F7 O35 C34 DOUB N N 20 1F7 C29 C28 SING N N 21 1F7 C29 C32 SING N N 22 1F7 C42 N41 SING N N 23 1F7 C42 C43 SING N N 24 1F7 C1 O1C DOUB N N 25 1F7 C1 S44 SING N N 26 1F7 C38 C37 SING N N 27 1F7 C28 O3P SING N N 28 1F7 O3P P SING N N 29 1F7 C34 C32 SING N N 30 1F7 C34 N36 SING N N 31 1F7 S44 C43 SING N N 32 1F7 C32 O33 SING N N 33 1F7 C37 N36 SING N N 34 1F7 O1P P DOUB N N 35 1F7 P O2P SING N N 36 1F7 P O1 SING N N 37 1F7 O2P H1 SING N N 38 1F7 C2 H2 SING N N 39 1F7 C2 H3 SING N N 40 1F7 C3 H4 SING N N 41 1F7 O3C H5 SING N N 42 1F7 C4 H6 SING N N 43 1F7 C4 H7 SING N N 44 1F7 C5 H8 SING N N 45 1F7 C5 H9 SING N N 46 1F7 C6 H10 SING N N 47 1F7 C6 H11 SING N N 48 1F7 C7 H12 SING N N 49 1F7 C7 H13 SING N N 50 1F7 C8 H14 SING N N 51 1F7 C8 H15 SING N N 52 1F7 C9 H16 SING N N 53 1F7 C9 H17 SING N N 54 1F7 C10 H18 SING N N 55 1F7 C10 H19 SING N N 56 1F7 C11 H20 SING N N 57 1F7 C11 H21 SING N N 58 1F7 C12 H22 SING N N 59 1F7 C12 H23 SING N N 60 1F7 C13 H24 SING N N 61 1F7 C13 H25 SING N N 62 1F7 C14 H26 SING N N 63 1F7 C14 H27 SING N N 64 1F7 C14 H28 SING N N 65 1F7 C28 H29 SING N N 66 1F7 C28 H30 SING N N 67 1F7 C30 H31 SING N N 68 1F7 C30 H32 SING N N 69 1F7 C30 H33 SING N N 70 1F7 C31 H34 SING N N 71 1F7 C31 H35 SING N N 72 1F7 C31 H36 SING N N 73 1F7 C32 H37 SING N N 74 1F7 O33 H38 SING N N 75 1F7 N36 H39 SING N N 76 1F7 C37 H40 SING N N 77 1F7 C37 H41 SING N N 78 1F7 C38 H42 SING N N 79 1F7 C38 H43 SING N N 80 1F7 N41 H44 SING N N 81 1F7 C42 H45 SING N N 82 1F7 C42 H46 SING N N 83 1F7 C43 H47 SING N N 84 1F7 C43 H48 SING N N 85 1F7 O1 H49 SING N N 86 # 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 1F7 SMILES ACDLabs 12.01 "O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CC(O)CCCCCCCCCCC" 1F7 InChI InChI 1.03 "InChI=1S/C25H49N2O9PS/c1-4-5-6-7-8-9-10-11-12-13-20(28)18-22(30)38-17-16-26-21(29)14-15-27-24(32)23(31)25(2,3)19-36-37(33,34)35/h20,23,28,31H,4-19H2,1-3H3,(H,26,29)(H,27,32)(H2,33,34,35)/t20-,23-/m1/s1" 1F7 InChIKey InChI 1.03 JYSKQPQRUCZFIQ-NFBKMPQASA-N 1F7 SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O" 1F7 SMILES CACTVS 3.370 "CCCCCCCCCCC[CH](O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O" 1F7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O)O" 1F7 SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)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 1F7 "SYSTEMATIC NAME" ACDLabs 12.01 "S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxytetradecanethioate" 1F7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "S-[2-[3-[[(2S)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (3R)-3-oxidanyltetradecanethioate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1F7 "Create component" 2013-01-14 RCSB 1F7 "Initial release" 2013-11-13 RCSB #