data_8TL # _chem_comp.id 8TL _chem_comp.name "propan-2-yl (3R,6S,9aS)-3-ethyl-8-(3-methylbutyl)-6-(2-methylsulfanylethyl)-4,7-bis(oxidanylidene)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H35 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-14 _chem_comp.pdbx_modified_date 2017-09-29 _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 429.574 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8TL _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 5Y95 _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 8TL N1 N1 N 0 1 N N N -1.265 3.099 2.626 -1.319 1.128 0.034 N1 8TL 1 8TL N3 N2 N 0 1 N N N -2.886 5.797 1.996 2.290 0.349 -0.426 N3 8TL 2 8TL C4 C1 C 0 1 N N N -2.813 0.505 4.698 -2.065 0.129 3.519 C4 8TL 3 8TL C5 C2 C 0 1 N N N -4.009 0.369 3.753 -3.326 0.943 3.815 C5 8TL 4 8TL C6 C3 C 0 1 N N N -0.760 3.164 1.395 -2.031 1.767 -0.915 C6 8TL 5 8TL C7 C4 C 0 1 N N N -0.058 2.313 -0.616 -3.815 3.175 -1.643 C7 8TL 6 8TL C8 C5 C 0 1 N N N 0.038 1.019 -1.427 -4.924 2.253 -2.155 C8 8TL 7 8TL C10 C6 C 0 1 N N S -3.521 5.417 4.364 1.135 -1.717 0.370 C10 8TL 8 8TL C13 C7 C 0 1 N N N -3.151 6.078 0.569 3.520 0.969 -0.927 C13 8TL 9 8TL C15 C8 C 0 1 N N N -4.054 7.787 -1.044 5.584 2.218 -0.280 C15 8TL 10 8TL C17 C9 C 0 1 N N N -4.614 9.202 -1.194 6.498 1.139 -0.864 C17 8TL 11 8TL C20 C10 C 0 1 N N N -4.071 7.232 7.739 -2.277 -5.654 -0.780 C20 8TL 12 8TL C9 C11 C 0 1 N N N 1.348 2.891 -0.433 -4.433 4.474 -1.120 C9 8TL 13 8TL O4 O1 O 0 1 N N N -0.622 2.017 0.674 -3.095 2.516 -0.568 O4 8TL 14 8TL O3 O2 O 0 1 N N N -0.420 4.239 0.908 -1.713 1.668 -2.084 O3 8TL 15 8TL O1 O3 O 0 1 N N N -1.589 1.851 3.108 -1.685 1.240 1.401 O1 8TL 16 8TL C1 C12 C 0 1 N N R -2.075 1.826 4.456 -1.910 -0.040 2.006 C1 8TL 17 8TL C2 C13 C 0 1 N N N -3.039 2.992 4.676 -0.733 -0.931 1.716 C2 8TL 18 8TL O2 O4 O 0 1 N N N -4.111 2.835 5.265 -0.469 -1.822 2.495 O2 8TL 19 8TL N2 N3 N 0 1 N N N -2.649 4.248 4.205 0.032 -0.775 0.630 N2 8TL 20 8TL C3 C14 C 0 1 N N S -1.413 4.334 3.413 -0.165 0.309 -0.337 C3 8TL 21 8TL C11 C15 C 0 1 N N N -1.509 5.544 2.481 1.095 1.178 -0.350 C11 8TL 22 8TL C14 C16 C 0 1 N N N -3.782 7.466 0.427 4.300 1.571 0.243 C14 8TL 23 8TL C16 C17 C 0 1 N N N -5.019 6.763 -1.643 6.303 2.928 0.870 C16 8TL 24 8TL C12 C18 C 0 1 N N N -3.926 5.750 2.931 2.344 -0.936 -0.071 C12 8TL 25 8TL O5 O5 O 0 1 N N N -5.098 5.976 2.617 3.416 -1.501 -0.105 O5 8TL 26 8TL C18 C19 C 0 1 N N N -2.710 6.587 4.919 0.725 -2.696 -0.732 C18 8TL 27 8TL C19 C20 C 0 1 N N N -3.584 7.832 5.085 -0.432 -3.566 -0.237 C19 8TL 28 8TL S1 S1 S 0 1 N N N -4.976 7.579 6.245 -0.918 -4.726 -1.544 S1 8TL 29 8TL H1 H1 H 0 1 N N N -3.170 0.477 5.738 -1.194 0.650 3.917 H1 8TL 30 8TL H2 H2 H 0 1 N N N -2.120 -0.332 4.526 -2.146 -0.852 3.987 H2 8TL 31 8TL H3 H3 H 0 1 N N N -4.522 -0.585 3.945 -3.244 1.923 3.347 H3 8TL 32 8TL H4 H4 H 0 1 N N N -4.707 1.202 3.923 -4.196 0.421 3.417 H4 8TL 33 8TL H5 H5 H 0 1 N N N -3.657 0.393 2.711 -3.436 1.063 4.893 H5 8TL 34 8TL H6 H6 H 0 1 N N N -0.684 3.038 -1.157 -3.126 3.402 -2.456 H6 8TL 35 8TL H7 H7 H 0 1 N N N -0.968 0.596 -1.564 -5.613 2.026 -1.341 H7 8TL 36 8TL H8 H8 H 0 1 N N N 0.482 1.235 -2.410 -5.464 2.748 -2.962 H8 8TL 37 8TL H9 H9 H 0 1 N N N 0.670 0.296 -0.890 -4.484 1.328 -2.527 H9 8TL 38 8TL H10 H10 H 0 1 N N N -4.399 5.203 4.991 1.367 -2.269 1.281 H10 8TL 39 8TL H11 H11 H 0 1 N N N -3.840 5.320 0.169 4.131 0.215 -1.422 H11 8TL 40 8TL H12 H12 H 0 1 N N N -2.205 6.047 0.008 3.266 1.755 -1.637 H12 8TL 41 8TL H13 H13 H 0 1 N N N -3.103 7.730 -1.593 5.336 2.943 -1.055 H13 8TL 42 8TL H14 H14 H 0 1 N N N -3.908 9.924 -0.758 6.747 0.415 -0.089 H14 8TL 43 8TL H15 H15 H 0 1 N N N -4.758 9.428 -2.261 5.986 0.634 -1.683 H15 8TL 44 8TL H16 H16 H 0 1 N N N -5.579 9.272 -0.671 7.413 1.601 -1.237 H16 8TL 45 8TL H17 H17 H 0 1 N N N -4.777 7.050 8.562 -1.915 -6.159 0.115 H17 8TL 46 8TL H18 H18 H 0 1 N N N -3.445 6.340 7.589 -3.079 -4.967 -0.511 H18 8TL 47 8TL H19 H19 H 0 1 N N N -3.431 8.091 7.988 -2.654 -6.393 -1.487 H19 8TL 48 8TL H20 H20 H 0 1 N N N 1.289 3.822 0.149 -3.644 5.131 -0.756 H20 8TL 49 8TL H21 H21 H 0 1 N N N 1.977 2.164 0.101 -4.974 4.969 -1.927 H21 8TL 50 8TL H22 H22 H 0 1 N N N 1.789 3.102 -1.419 -5.122 4.247 -0.307 H22 8TL 51 8TL H23 H23 H 0 1 N N N -1.240 1.908 5.168 -2.815 -0.484 1.593 H23 8TL 52 8TL H24 H24 H 0 1 N N N -0.547 4.460 4.080 -0.324 -0.114 -1.329 H24 8TL 53 8TL H25 H25 H 0 1 N N N -0.858 5.369 1.612 1.129 1.775 0.561 H25 8TL 54 8TL H26 H26 H 0 1 N N N -1.161 6.434 3.026 1.064 1.843 -1.213 H26 8TL 55 8TL H27 H27 H 0 1 N N N -3.095 8.219 0.840 3.689 2.325 0.739 H27 8TL 56 8TL H28 H28 H 0 1 N N N -4.731 7.490 0.984 4.554 0.784 0.954 H28 8TL 57 8TL H29 H29 H 0 1 N N N -4.601 5.752 -1.526 6.551 2.203 1.645 H29 8TL 58 8TL H30 H30 H 0 1 N N N -5.986 6.822 -1.122 7.217 3.389 0.497 H30 8TL 59 8TL H31 H31 H 0 1 N N N -5.165 6.978 -2.712 5.651 3.696 1.286 H31 8TL 60 8TL H32 H32 H 0 1 N N N -2.296 6.305 5.898 0.409 -2.138 -1.614 H32 8TL 61 8TL H33 H33 H 0 1 N N N -1.887 6.815 4.225 1.573 -3.330 -0.988 H33 8TL 62 8TL H34 H34 H 0 1 N N N -2.957 8.653 5.464 -0.115 -4.123 0.645 H34 8TL 63 8TL H35 H35 H 0 1 N N N -3.993 8.107 4.102 -1.280 -2.931 0.020 H35 8TL 64 # 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 8TL C16 C15 SING N N 1 8TL C8 C7 SING N N 2 8TL C17 C15 SING N N 3 8TL C15 C14 SING N N 4 8TL C7 C9 SING N N 5 8TL C7 O4 SING N N 6 8TL C14 C13 SING N N 7 8TL C13 N3 SING N N 8 8TL O4 C6 SING N N 9 8TL O3 C6 DOUB N N 10 8TL C6 N1 SING N N 11 8TL N3 C11 SING N N 12 8TL N3 C12 SING N N 13 8TL C11 C3 SING N N 14 8TL O5 C12 DOUB N N 15 8TL N1 O1 SING N N 16 8TL N1 C3 SING N N 17 8TL C12 C10 SING N N 18 8TL O1 C1 SING N N 19 8TL C3 N2 SING N N 20 8TL C5 C4 SING N N 21 8TL N2 C10 SING N N 22 8TL N2 C2 SING N N 23 8TL C10 C18 SING N N 24 8TL C1 C2 SING N N 25 8TL C1 C4 SING N N 26 8TL C2 O2 DOUB N N 27 8TL C18 C19 SING N N 28 8TL C19 S1 SING N N 29 8TL S1 C20 SING N N 30 8TL C4 H1 SING N N 31 8TL C4 H2 SING N N 32 8TL C5 H3 SING N N 33 8TL C5 H4 SING N N 34 8TL C5 H5 SING N N 35 8TL C7 H6 SING N N 36 8TL C8 H7 SING N N 37 8TL C8 H8 SING N N 38 8TL C8 H9 SING N N 39 8TL C10 H10 SING N N 40 8TL C13 H11 SING N N 41 8TL C13 H12 SING N N 42 8TL C15 H13 SING N N 43 8TL C17 H14 SING N N 44 8TL C17 H15 SING N N 45 8TL C17 H16 SING N N 46 8TL C20 H17 SING N N 47 8TL C20 H18 SING N N 48 8TL C20 H19 SING N N 49 8TL C9 H20 SING N N 50 8TL C9 H21 SING N N 51 8TL C9 H22 SING N N 52 8TL C1 H23 SING N N 53 8TL C3 H24 SING N N 54 8TL C11 H25 SING N N 55 8TL C11 H26 SING N N 56 8TL C14 H27 SING N N 57 8TL C14 H28 SING N N 58 8TL C16 H29 SING N N 59 8TL C16 H30 SING N N 60 8TL C16 H31 SING N N 61 8TL C18 H32 SING N N 62 8TL C18 H33 SING N N 63 8TL C19 H34 SING N N 64 8TL C19 H35 SING N N 65 # 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 8TL InChI InChI 1.03 "InChI=1S/C20H35N3O5S/c1-7-16-19(25)22-15(9-11-29-6)18(24)21(10-8-13(2)3)12-17(22)23(28-16)20(26)27-14(4)5/h13-17H,7-12H2,1-6H3/t15-,16+,17-/m0/s1" 8TL InChIKey InChI 1.03 WWMMWXUYOOJAEO-BBWFWOEESA-N 8TL SMILES_CANONICAL CACTVS 3.385 "CC[C@H]1ON([C@H]2CN(CCC(C)C)C(=O)[C@H](CCSC)N2C1=O)C(=O)OC(C)C" 8TL SMILES CACTVS 3.385 "CC[CH]1ON([CH]2CN(CCC(C)C)C(=O)[CH](CCSC)N2C1=O)C(=O)OC(C)C" 8TL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@@H]1C(=O)N2[C@H](CN(C(=O)[C@@H]2CCSC)CCC(C)C)N(O1)C(=O)OC(C)C" 8TL SMILES "OpenEye OEToolkits" 2.0.6 "CCC1C(=O)N2C(CN(C(=O)C2CCSC)CCC(C)C)N(O1)C(=O)OC(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 8TL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "propan-2-yl (3~{R},6~{S},9~{a}~{S})-3-ethyl-8-(3-methylbutyl)-6-(2-methylsulfanylethyl)-4,7-bis(oxidanylidene)-9,9~{a}-dihydro-6~{H}-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8TL "Create component" 2017-09-14 PDBJ 8TL "Initial release" 2017-10-04 RCSB #