data_D8E # _chem_comp.id D8E _chem_comp.name "~{N}-[(2~{S},5~{S},14~{S})-2-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-9-methyl-3,8,15-tris(oxidanylidene)-1,4,9-triazacyclopentadec-14-yl]-5-methyl-1,2-oxazole-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H34 F N5 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "LIPID FRAGMENT" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-09 _chem_comp.pdbx_modified_date 2021-03-01 _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 531.576 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D8E _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 6FFS _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 D8E C2 C1 C 0 1 N N S -28.295 4.670 0.221 1.447 0.812 0.160 C2 D8E 1 D8E C3 C2 C 0 1 N N N -28.306 5.532 1.508 2.315 1.045 1.398 C3 D8E 2 D8E C13 C3 C 0 1 N N S -26.279 6.419 -2.550 1.420 -2.300 -2.038 C13 D8E 3 D8E C14 C4 C 0 1 N N N -26.277 7.925 -2.612 2.243 -2.150 -3.319 C14 D8E 4 D8E C15 C5 C 0 1 N N N -26.304 5.756 -3.969 0.135 -3.073 -2.339 C15 D8E 5 D8E C17 C6 C 0 1 N N N -25.625 4.363 -3.954 -0.226 -3.948 -1.136 C17 D8E 6 D8E C18 C7 C 0 1 N N N -25.823 3.515 -5.183 -1.549 -3.501 -0.569 C18 D8E 7 D8E C21 C8 C 0 1 Y N N -29.584 5.455 2.338 3.734 1.321 0.973 C21 D8E 8 D8E C22 C9 C 0 1 Y N N -29.493 5.266 3.725 4.107 2.597 0.594 C22 D8E 9 D8E C23 C10 C 0 1 Y N N -30.647 5.192 4.509 5.408 2.851 0.205 C23 D8E 10 D8E C24 C11 C 0 1 Y N N -31.900 5.315 3.906 6.339 1.826 0.193 C24 D8E 11 D8E C25 C12 C 0 1 Y N N -31.992 5.524 2.530 5.965 0.548 0.573 C25 D8E 12 D8E C26 C13 C 0 1 Y N N -30.836 5.597 1.745 4.664 0.298 0.967 C26 D8E 13 D8E C27 C14 C 0 1 N N N -24.348 2.143 -3.859 -3.453 -3.767 0.868 C27 D8E 14 D8E C28 C15 C 0 1 N N N -24.837 1.053 -2.858 -3.191 -2.945 2.132 C28 D8E 15 D8E C29 C16 C 0 1 N N N -25.582 1.606 -1.598 -3.006 -1.474 1.755 C29 D8E 16 D8E N1 N1 N 0 1 N N N -28.024 3.235 0.415 0.019 0.875 0.537 N1 D8E 17 D8E C4 C17 C 0 1 N N N -28.051 2.263 -0.543 -0.273 0.538 1.826 C4 D8E 18 D8E O5 O1 O 0 1 N N N -28.356 2.564 -1.691 0.607 0.201 2.589 O5 D8E 19 D8E C6 C18 C 0 1 N N S -27.719 0.782 -0.353 -1.707 0.593 2.286 C6 D8E 20 D8E N7 N2 N 0 1 N N N -28.598 0.027 -1.234 -2.566 0.978 1.164 N7 D8E 21 D8E C8 C19 C 0 1 N N N -26.228 0.504 -0.704 -2.130 -0.784 2.802 C8 D8E 22 D8E C9 C20 C 0 1 N N N -29.636 -0.679 -0.740 -2.746 2.281 0.870 C9 D8E 23 D8E C10 C21 C 0 1 N N N -27.176 5.158 -0.651 1.742 -0.549 -0.414 C10 D8E 24 D8E N11 N3 N 0 1 N N N -27.405 5.937 -1.733 1.060 -0.963 -1.520 N11 D8E 25 D8E O12 O2 O 0 1 N N N -26.048 4.837 -0.293 2.574 -1.267 0.101 O12 D8E 26 D8E O16 O3 O 0 1 N N N -26.193 8.680 -1.519 3.488 -1.517 -3.014 O16 D8E 27 D8E O19 O4 O 0 1 N N N -26.521 3.917 -6.143 -2.066 -2.467 -0.937 O19 D8E 28 D8E N20 N4 N 0 1 N N N -25.139 2.337 -5.095 -2.155 -4.292 0.373 N20 D8E 29 D8E F30 F1 F 0 1 N N N -33.008 5.247 4.640 7.611 2.073 -0.188 F30 D8E 30 D8E C31 C22 C 0 1 Y N N -30.503 -1.398 -1.686 -3.615 2.672 -0.267 C31 D8E 31 D8E O32 O5 O 0 1 N N N -29.919 -0.754 0.440 -2.196 3.136 1.536 O32 D8E 32 D8E N33 N5 N 0 1 Y N N -30.191 -1.545 -2.909 -4.274 1.870 -1.066 N33 D8E 33 D8E O34 O6 O 0 1 Y N N -31.265 -2.270 -3.491 -4.900 2.488 -1.895 O34 D8E 34 D8E C35 C23 C 0 1 Y N N -32.148 -2.460 -2.517 -4.740 3.811 -1.757 C35 D8E 35 D8E C36 C24 C 0 1 Y N N -31.803 -1.964 -1.340 -3.907 3.993 -0.705 C36 D8E 36 D8E C37 C25 C 0 1 N N N -33.417 -3.195 -2.837 -5.364 4.887 -2.607 C37 D8E 37 D8E C38 C26 C 0 1 N N N -25.152 1.336 -6.140 -1.571 -5.548 0.851 C38 D8E 38 D8E H1 H1 H 0 1 N N N -29.253 4.802 -0.303 1.662 1.578 -0.585 H1 D8E 39 D8E H2 H2 H 0 1 N N N -27.469 5.205 2.143 1.931 1.899 1.956 H2 D8E 40 D8E H3 H3 H 0 1 N N N -28.155 6.581 1.215 2.291 0.158 2.031 H3 D8E 41 D8E H4 H4 H 0 1 N N N -25.344 6.103 -2.064 2.003 -2.837 -1.290 H4 D8E 42 D8E H5 H5 H 0 1 N N N -25.422 8.205 -3.245 2.432 -3.134 -3.747 H5 D8E 43 D8E H6 H6 H 0 1 N N N -27.213 8.213 -3.113 1.692 -1.541 -4.036 H6 D8E 44 D8E H7 H7 H 0 1 N N N -25.770 6.407 -4.678 -0.675 -2.370 -2.533 H7 D8E 45 D8E H8 H8 H 0 1 N N N -27.349 5.641 -4.292 0.286 -3.704 -3.214 H8 D8E 46 D8E H9 H9 H 0 1 N N N -26.022 3.805 -3.093 -0.300 -4.988 -1.452 H9 D8E 47 D8E H10 H10 H 0 1 N N N -24.544 4.518 -3.823 0.546 -3.854 -0.373 H10 D8E 48 D8E H11 H11 H 0 1 N N N -28.523 5.177 4.191 3.380 3.396 0.603 H11 D8E 49 D8E H12 H12 H 0 1 N N N -30.570 5.040 5.576 5.698 3.848 -0.091 H12 D8E 50 D8E H13 H13 H 0 1 N N N -32.962 5.630 2.067 6.690 -0.252 0.564 H13 D8E 51 D8E H14 H14 H 0 1 N N N -30.915 5.763 0.681 4.373 -0.698 1.267 H14 D8E 52 D8E H15 H15 H 0 1 N N N -23.324 1.878 -4.161 -4.120 -4.597 1.101 H15 D8E 53 D8E H16 H16 H 0 1 N N N -24.335 3.103 -3.321 -3.907 -3.134 0.106 H16 D8E 54 D8E H17 H17 H 0 1 N N N -25.523 0.380 -3.393 -4.038 -3.043 2.811 H17 D8E 55 D8E H18 H18 H 0 1 N N N -23.960 0.485 -2.515 -2.288 -3.310 2.622 H18 D8E 56 D8E H19 H19 H 0 1 N N N -24.858 2.166 -0.987 -2.526 -1.406 0.778 H19 D8E 57 D8E H20 H20 H 0 1 N N N -26.378 2.285 -1.938 -3.979 -0.984 1.715 H20 D8E 58 D8E H21 H21 H 0 1 N N N -27.797 2.943 1.344 -0.668 1.140 -0.094 H21 D8E 59 D8E H22 H22 H 0 1 N N N -27.897 0.501 0.696 -1.804 1.326 3.087 H22 D8E 60 D8E H23 H23 H 0 1 N N N -28.430 0.032 -2.220 -3.005 0.296 0.632 H23 D8E 61 D8E H24 H24 H 0 1 N N N -26.169 -0.456 -1.238 -2.694 -0.668 3.728 H24 D8E 62 D8E H25 H25 H 0 1 N N N -25.656 0.437 0.234 -1.243 -1.390 2.990 H25 D8E 63 D8E H26 H26 H 0 1 N N N -28.342 6.186 -1.979 0.381 -0.413 -1.941 H26 D8E 64 D8E H27 H27 H 0 1 N N N -26.207 9.597 -1.765 4.062 -1.389 -3.781 H27 D8E 65 D8E H28 H28 H 0 1 N N N -32.330 -1.975 -0.397 -3.551 4.925 -0.292 H28 D8E 66 D8E H29 H29 H 0 1 N N N -33.418 -3.481 -3.899 -5.986 4.428 -3.375 H29 D8E 67 D8E H30 H30 H 0 1 N N N -33.484 -4.099 -2.214 -5.979 5.534 -1.981 H30 D8E 68 D8E H31 H31 H 0 1 N N N -34.279 -2.544 -2.632 -4.580 5.478 -3.079 H31 D8E 69 D8E H32 H32 H 0 1 N N N -24.529 0.481 -5.838 -0.622 -5.723 0.345 H32 D8E 70 D8E H33 H33 H 0 1 N N N -26.184 0.996 -6.309 -1.404 -5.485 1.926 H33 D8E 71 D8E H34 H34 H 0 1 N N N -24.753 1.770 -7.068 -2.254 -6.371 0.637 H34 D8E 72 # # 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 D8E O19 C18 DOUB N N 1 D8E C38 N20 SING N N 2 D8E C18 N20 SING N N 3 D8E C18 C17 SING N N 4 D8E N20 C27 SING N N 5 D8E C15 C17 SING N N 6 D8E C15 C13 SING N N 7 D8E C27 C28 SING N N 8 D8E O34 N33 SING Y N 9 D8E O34 C35 SING Y N 10 D8E N33 C31 DOUB Y N 11 D8E C28 C29 SING N N 12 D8E C37 C35 SING N N 13 D8E C14 C13 SING N N 14 D8E C14 O16 SING N N 15 D8E C13 N11 SING N N 16 D8E C35 C36 DOUB Y N 17 D8E N11 C10 SING N N 18 D8E O5 C4 DOUB N N 19 D8E C31 C36 SING Y N 20 D8E C31 C9 SING N N 21 D8E C29 C8 SING N N 22 D8E N7 C9 SING N N 23 D8E N7 C6 SING N N 24 D8E C9 O32 DOUB N N 25 D8E C8 C6 SING N N 26 D8E C10 O12 DOUB N N 27 D8E C10 C2 SING N N 28 D8E C4 C6 SING N N 29 D8E C4 N1 SING N N 30 D8E C2 N1 SING N N 31 D8E C2 C3 SING N N 32 D8E C3 C21 SING N N 33 D8E C26 C21 DOUB Y N 34 D8E C26 C25 SING Y N 35 D8E C21 C22 SING Y N 36 D8E C25 C24 DOUB Y N 37 D8E C22 C23 DOUB Y N 38 D8E C24 C23 SING Y N 39 D8E C24 F30 SING N N 40 D8E C2 H1 SING N N 41 D8E C3 H2 SING N N 42 D8E C3 H3 SING N N 43 D8E C13 H4 SING N N 44 D8E C14 H5 SING N N 45 D8E C14 H6 SING N N 46 D8E C15 H7 SING N N 47 D8E C15 H8 SING N N 48 D8E C17 H9 SING N N 49 D8E C17 H10 SING N N 50 D8E C22 H11 SING N N 51 D8E C23 H12 SING N N 52 D8E C25 H13 SING N N 53 D8E C26 H14 SING N N 54 D8E C27 H15 SING N N 55 D8E C27 H16 SING N N 56 D8E C28 H17 SING N N 57 D8E C28 H18 SING N N 58 D8E C29 H19 SING N N 59 D8E C29 H20 SING N N 60 D8E N1 H21 SING N N 61 D8E C6 H22 SING N N 62 D8E N7 H23 SING N N 63 D8E C8 H24 SING N N 64 D8E C8 H25 SING N N 65 D8E N11 H26 SING N N 66 D8E O16 H27 SING N N 67 D8E C36 H28 SING N N 68 D8E C37 H29 SING N N 69 D8E C37 H30 SING N N 70 D8E C37 H31 SING N N 71 D8E C38 H32 SING N N 72 D8E C38 H33 SING N N 73 D8E C38 H34 SING N N 74 # # 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 D8E InChI InChI 1.03 "InChI=1S/C26H34FN5O6/c1-16-13-22(31-38-16)26(37)29-20-5-3-4-12-32(2)23(34)11-10-19(15-33)28-25(36)21(30-24(20)35)14-17-6-8-18(27)9-7-17/h6-9,13,19-21,33H,3-5,10-12,14-15H2,1-2H3,(H,28,36)(H,29,37)(H,30,35)/t19-,20-,21-/m0/s1" D8E InChIKey InChI 1.03 NMKVYCKPYPCEGS-ACRUOGEOSA-N D8E SMILES_CANONICAL CACTVS 3.385 "CN1CCCC[C@H](NC(=O)c2cc(C)on2)C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)N[C@H](CO)CCC1=O" D8E SMILES CACTVS 3.385 "CN1CCCC[CH](NC(=O)c2cc(C)on2)C(=O)N[CH](Cc3ccc(F)cc3)C(=O)N[CH](CO)CCC1=O" D8E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(no1)C(=O)N[C@H]2CCCCN(C(=O)CC[C@H](NC(=O)[C@@H](NC2=O)Cc3ccc(cc3)F)CO)C" D8E SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(no1)C(=O)NC2CCCCN(C(=O)CCC(NC(=O)C(NC2=O)Cc3ccc(cc3)F)CO)C" # _pdbx_chem_comp_identifier.comp_id D8E _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-[(2~{S},5~{S},14~{S})-2-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-9-methyl-3,8,15-tris(oxidanylidene)-1,4,9-triazacyclopentadec-14-yl]-5-methyl-1,2-oxazole-3-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D8E "Create component" 2018-01-09 RCSB D8E "Initial release" 2018-02-21 RCSB D8E "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id D8E _pdbx_chem_comp_synonyms.name "LIPID FRAGMENT" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##