data_LTD # _chem_comp.id LTD _chem_comp.name "(5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-azanyl-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H40 N2 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-04 _chem_comp.pdbx_modified_date 2016-05-06 _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 496.660 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LTD _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 5HA0 _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 LTD O2 O1 O 0 1 N N N 0.496 6.828 -7.876 -8.908 2.425 -3.018 O2 LTD 1 LTD C1 C1 C 0 1 N N N 1.416 7.280 -8.587 -7.937 2.679 -2.127 C1 LTD 2 LTD O1 O2 O 0 1 N N N 1.270 7.493 -9.812 -7.998 3.665 -1.431 O1 LTD 3 LTD C2 C2 C 0 1 N N N 2.742 7.583 -7.940 -6.771 1.734 -1.994 C2 LTD 4 LTD C3 C3 C 0 1 N N N 3.787 6.561 -8.374 -5.815 2.251 -0.917 C3 LTD 5 LTD C4 C4 C 0 1 N N N 3.238 5.139 -8.305 -4.631 1.292 -0.783 C4 LTD 6 LTD C5 C5 C 0 1 N N S 4.356 4.137 -8.557 -3.675 1.810 0.295 C5 LTD 7 LTD O3 O3 O 0 1 N N N 4.782 4.204 -9.921 -3.146 3.075 -0.106 O3 LTD 8 LTD C6 C6 C 0 1 N N R 3.925 2.712 -8.229 -2.529 0.813 0.481 C6 LTD 9 LTD C7 C7 C 0 1 N N N 2.781 2.247 -9.112 -1.579 1.331 1.530 C7 LTD 10 LTD C8 C8 C 0 1 N N N 1.580 1.932 -8.607 -0.304 1.563 1.218 C8 LTD 11 LTD C9 C9 C 0 1 N N N 0.498 1.465 -9.480 0.620 2.066 2.237 C9 LTD 12 LTD C10 C10 C 0 1 N N N -0.664 0.992 -9.021 1.910 2.301 1.922 C10 LTD 13 LTD C11 C11 C 0 1 N N N -1.665 0.534 -9.987 2.833 2.804 2.941 C11 LTD 14 LTD C12 C12 C 0 1 N N N -2.877 0.044 -9.702 4.127 2.952 2.655 C12 LTD 15 LTD C13 C13 C 0 1 N N N -3.449 -0.107 -8.311 4.616 2.735 1.246 C13 LTD 16 LTD C14 C14 C 0 1 N N N -3.962 1.229 -7.805 5.370 3.955 0.783 C14 LTD 17 LTD C15 C15 C 0 1 N N N -5.130 1.771 -8.161 6.581 3.832 0.300 C15 LTD 18 LTD C16 C16 C 0 1 N N N -6.093 1.103 -9.116 7.161 2.463 0.058 C16 LTD 19 LTD C17 C17 C 0 1 N N N -6.649 2.114 -10.114 7.666 2.369 -1.383 C17 LTD 20 LTD C18 C18 C 0 1 N N N -7.805 1.498 -10.895 8.254 0.979 -1.629 C18 LTD 21 LTD C19 C19 C 0 1 N N N -8.222 2.357 -12.079 8.759 0.886 -3.070 C19 LTD 22 LTD C20 C20 C 0 1 N N N -9.387 1.720 -12.809 9.347 -0.505 -3.316 C20 LTD 23 LTD O32 O4 O 0 1 N N N 3.911 -1.173 -13.579 0.442 -5.405 -2.214 O32 LTD 24 LTD C21 C21 C 0 1 N N N 4.039 -0.841 -12.385 1.101 -5.843 -1.300 C21 LTD 25 LTD O31 O5 O 0 1 N N N 3.624 0.246 -11.939 2.156 -6.633 -1.552 O31 LTD 26 LTD CA3 C22 C 0 1 N N N 4.720 -1.781 -11.427 0.737 -5.501 0.122 CA3 LTD 27 LTD N3 N1 N 0 1 N N N 4.839 -1.183 -10.107 -0.442 -4.631 0.130 N3 LTD 28 LTD C22 C23 C 0 1 N N N 5.807 -1.591 -9.288 -0.950 -4.196 1.299 C22 LTD 29 LTD O33 O6 O 0 1 N N N 6.599 -2.460 -9.614 -0.432 -4.523 2.345 O33 LTD 30 LTD CA2 C24 C 0 1 N N R 5.919 -0.973 -7.922 -2.163 -3.302 1.307 CA2 LTD 31 LTD CB2 C25 C 0 1 N N N 4.871 0.112 -7.693 -1.739 -1.864 1.000 CB2 LTD 32 LTD SG2 S1 S 0 1 N N N 5.375 1.659 -8.466 -3.199 -0.788 1.009 SG2 LTD 33 LTD N2 N2 N 0 1 N N N 7.274 -0.408 -7.771 -2.801 -3.352 2.629 N2 LTD 34 LTD H1 H1 H 0 1 N N N -0.278 6.689 -8.409 -9.636 3.060 -3.066 H1 LTD 35 LTD H2 H2 H 0 1 N N N 3.071 8.589 -8.240 -7.134 0.746 -1.714 H2 LTD 36 LTD H3 H3 H 0 1 N N N 2.629 7.545 -6.846 -6.244 1.671 -2.947 H3 LTD 37 LTD H4 H4 H 0 1 N N N 4.661 6.640 -7.711 -5.452 3.240 -1.198 H4 LTD 38 LTD H5 H5 H 0 1 N N N 4.091 6.777 -9.409 -6.341 2.315 0.035 H5 LTD 39 LTD H6 H6 H 0 1 N N N 2.457 5.013 -9.069 -4.994 0.304 -0.502 H6 LTD 40 LTD H7 H7 H 0 1 N N N 2.808 4.962 -7.308 -4.104 1.229 -1.735 H7 LTD 41 LTD H8 H8 H 0 1 N N N 5.200 4.396 -7.901 -4.215 1.923 1.235 H8 LTD 42 LTD H9 H9 H 0 1 N N N 5.479 3.575 -10.067 -2.652 3.050 -0.937 H9 LTD 43 LTD H10 H10 H 0 1 N N N 3.643 2.635 -7.168 -1.997 0.691 -0.463 H10 LTD 44 LTD H11 H11 H 0 1 N N N 2.939 2.168 -10.177 -1.931 1.514 2.534 H11 LTD 45 LTD H12 H12 H 0 1 N N N 1.407 2.023 -7.545 0.048 1.380 0.213 H12 LTD 46 LTD H13 H13 H 0 1 N N N 0.648 1.506 -10.549 0.267 2.249 3.242 H13 LTD 47 LTD H14 H14 H 0 1 N N N -0.861 0.948 -7.960 2.262 2.118 0.918 H14 LTD 48 LTD H15 H15 H 0 1 N N N -1.399 0.598 -11.032 2.467 3.055 3.926 H15 LTD 49 LTD H16 H16 H 0 1 N N N -3.495 -0.268 -10.531 4.824 3.226 3.432 H16 LTD 50 LTD H17 H17 H 0 1 N N N -4.279 -0.829 -8.336 5.276 1.868 1.219 H17 LTD 51 LTD H18 H18 H 0 1 N N N -2.664 -0.475 -7.634 3.764 2.563 0.588 H18 LTD 52 LTD H19 H19 H 0 1 N N N -3.342 1.778 -7.111 4.911 4.931 0.849 H19 LTD 53 LTD H20 H20 H 0 1 N N N -5.399 2.732 -7.747 7.165 4.713 0.076 H20 LTD 54 LTD H21 H21 H 0 1 N N N -6.924 0.666 -8.544 7.990 2.292 0.745 H21 LTD 55 LTD H22 H22 H 0 1 N N N -5.566 0.308 -9.663 6.391 1.708 0.223 H22 LTD 56 LTD H23 H23 H 0 1 N N N -5.854 2.409 -10.814 6.837 2.540 -2.070 H23 LTD 57 LTD H24 H24 H 0 1 N N N -7.008 3.001 -9.572 8.435 3.124 -1.548 H24 LTD 58 LTD H25 H25 H 0 1 N N N -8.666 1.383 -10.221 9.083 0.808 -0.942 H25 LTD 59 LTD H26 H26 H 0 1 N N N -7.495 0.510 -11.266 7.484 0.224 -1.464 H26 LTD 60 LTD H27 H27 H 0 1 N N N -7.373 2.458 -12.770 7.930 1.056 -3.757 H27 LTD 61 LTD H28 H28 H 0 1 N N N -8.521 3.352 -11.718 9.528 1.640 -3.235 H28 LTD 62 LTD H29 H29 H 0 1 N N N -9.676 2.352 -13.661 9.706 -0.572 -4.342 H29 LTD 63 LTD H30 H30 H 0 1 N N N -9.091 0.726 -13.174 10.176 -0.676 -2.628 H30 LTD 64 LTD H31 H31 H 0 1 N N N -10.240 1.619 -12.121 8.577 -1.260 -3.151 H31 LTD 65 LTD H32 H32 H 0 1 N N N 3.217 0.742 -12.640 2.350 -6.824 -2.480 H32 LTD 66 LTD H33 H33 H 0 1 N N N 4.131 -2.707 -11.351 0.517 -6.417 0.671 H33 LTD 67 LTD H34 H34 H 0 1 N N N 5.725 -2.017 -11.807 1.572 -4.985 0.596 H34 LTD 68 LTD H35 H35 H 0 1 N N N 4.199 -0.471 -9.816 -0.856 -4.369 -0.707 H35 LTD 69 LTD H36 H36 H 0 1 N N N 5.773 -1.760 -7.167 -2.870 -3.641 0.550 H36 LTD 70 LTD H37 H37 H 0 1 N N N 4.748 0.272 -6.612 -1.032 -1.524 1.757 H37 LTD 71 LTD H38 H38 H 0 1 N N N 3.914 -0.213 -8.127 -1.266 -1.827 0.018 H38 LTD 72 LTD H39 H39 H 0 1 N N N 7.364 0.007 -6.866 -3.148 -4.278 2.829 H39 LTD 73 LTD H40 H40 H 0 1 N N N 7.952 -1.136 -7.872 -2.165 -3.042 3.349 H40 LTD 74 # 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 LTD O32 C21 DOUB N N 1 LTD C20 C19 SING N N 2 LTD C21 O31 SING N N 3 LTD C21 CA3 SING N N 4 LTD C19 C18 SING N N 5 LTD CA3 N3 SING N N 6 LTD C18 C17 SING N N 7 LTD C17 C16 SING N N 8 LTD N3 C22 SING N N 9 LTD C11 C12 DOUB N Z 10 LTD C11 C10 SING N N 11 LTD O3 C5 SING N N 12 LTD O1 C1 DOUB N N 13 LTD C12 C13 SING N N 14 LTD O33 C22 DOUB N N 15 LTD C9 C10 DOUB N E 16 LTD C9 C8 SING N N 17 LTD C22 CA2 SING N N 18 LTD C16 C15 SING N N 19 LTD C7 C8 DOUB N E 20 LTD C7 C6 SING N N 21 LTD C1 C2 SING N N 22 LTD C1 O2 SING N N 23 LTD C5 C4 SING N N 24 LTD C5 C6 SING N N 25 LTD SG2 C6 SING N N 26 LTD SG2 CB2 SING N N 27 LTD C3 C4 SING N N 28 LTD C3 C2 SING N N 29 LTD C13 C14 SING N N 30 LTD C15 C14 DOUB N Z 31 LTD CA2 N2 SING N N 32 LTD CA2 CB2 SING N N 33 LTD O2 H1 SING N N 34 LTD C2 H2 SING N N 35 LTD C2 H3 SING N N 36 LTD C3 H4 SING N N 37 LTD C3 H5 SING N N 38 LTD C4 H6 SING N N 39 LTD C4 H7 SING N N 40 LTD C5 H8 SING N N 41 LTD O3 H9 SING N N 42 LTD C6 H10 SING N N 43 LTD C7 H11 SING N N 44 LTD C8 H12 SING N N 45 LTD C9 H13 SING N N 46 LTD C10 H14 SING N N 47 LTD C11 H15 SING N N 48 LTD C12 H16 SING N N 49 LTD C13 H17 SING N N 50 LTD C13 H18 SING N N 51 LTD C14 H19 SING N N 52 LTD C15 H20 SING N N 53 LTD C16 H21 SING N N 54 LTD C16 H22 SING N N 55 LTD C17 H23 SING N N 56 LTD C17 H24 SING N N 57 LTD C18 H25 SING N N 58 LTD C18 H26 SING N N 59 LTD C19 H27 SING N N 60 LTD C19 H28 SING N N 61 LTD C20 H29 SING N N 62 LTD C20 H30 SING N N 63 LTD C20 H31 SING N N 64 LTD O31 H32 SING N N 65 LTD CA3 H33 SING N N 66 LTD CA3 H34 SING N N 67 LTD N3 H35 SING N N 68 LTD CA2 H36 SING N N 69 LTD CB2 H37 SING N N 70 LTD CB2 H38 SING N N 71 LTD N2 H39 SING N N 72 LTD N2 H40 SING N N 73 # 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 LTD InChI InChI 1.03 "InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1" LTD InChIKey InChI 1.03 YEESKJGWJFYOOK-IJHYULJSSA-N LTD SMILES_CANONICAL CACTVS 3.385 "CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O" LTD SMILES CACTVS 3.385 "CCCCCC=CCC=CC=CC=C[CH](SC[CH](N)C(=O)NCC(O)=O)[CH](O)CCCC(O)=O" LTD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)N" LTD SMILES "OpenEye OEToolkits" 2.0.4 "CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)N" # 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 LTD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-azanyl-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic 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 LTD "Create component" 2016-01-04 RCSB LTD "Initial release" 2016-05-11 RCSB #