data_11O # _chem_comp.id 11O _chem_comp.name "(TRANS-12,13-EPOXY)-11-HYDROXY-9(Z)-OCTADECENOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H32 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-05-07 _chem_comp.pdbx_modified_date 2011-06-04 _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 312.444 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 11O _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1IK3 _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 11O C1 C1 C 0 1 N N N 19.245 -6.638 22.395 1.476 -0.303 -8.470 C1 11O 1 11O C2 C2 C 0 1 N N N 19.498 -5.313 23.111 1.710 0.069 -7.029 C2 11O 2 11O C3 C3 C 0 1 N N N 20.185 -4.246 22.231 0.386 0.014 -6.265 C3 11O 3 11O C4 C4 C 0 1 N N N 19.308 -2.994 22.050 0.624 0.393 -4.802 C4 11O 4 11O C5 C5 C 0 1 N N N 20.126 -1.693 22.157 -0.700 0.338 -4.039 C5 11O 5 11O C6 C6 C 0 1 N N N 19.501 -0.544 21.343 -0.461 0.716 -2.575 C6 11O 6 11O C7 C7 C 0 1 N N N 19.771 0.832 21.979 -1.786 0.661 -1.812 C7 11O 7 11O C8 C8 C 0 1 N N N 20.061 1.919 20.925 -1.548 1.040 -0.349 C8 11O 8 11O C9 C9 C 0 1 N N N 20.487 3.233 21.552 -2.853 0.985 0.402 C9 11O 9 11O C10 C10 C 0 1 N N N 21.110 4.243 20.929 -2.946 0.280 1.502 C10 11O 10 11O C11 C11 C 0 1 N N S 21.714 4.255 19.536 -1.712 -0.341 2.105 C11 11O 11 11O C12 C12 C 0 1 N N S 21.073 5.387 18.706 -1.604 0.065 3.576 C12 11O 12 11O C13 C13 C 0 1 N N R 20.960 5.084 17.241 -0.446 -0.512 4.393 C13 11O 13 11O C14 C14 C 0 1 N N N 20.043 5.941 16.353 0.161 0.365 5.488 C14 11O 14 11O C15 C15 C 0 1 N N N 19.554 5.177 15.109 1.272 -0.405 6.203 C15 11O 15 11O C16 C16 C 0 1 N N N 18.966 6.119 14.042 1.881 0.472 7.297 C16 11O 16 11O C17 C17 C 0 1 N N N 18.052 5.376 13.052 2.992 -0.299 8.012 C17 11O 17 11O C18 C18 C 0 1 N N N 17.392 6.337 12.053 3.601 0.579 9.106 C18 11O 18 11O O19 O19 O 0 1 N N N 19.713 -7.711 22.755 0.363 -0.584 -8.847 O19 11O 19 11O O20 O20 O 0 1 N N N 18.436 -6.497 21.314 2.503 -0.323 -9.334 O20 11O 20 11O O21 O21 O 0 1 N N N 23.131 4.491 19.660 -1.801 -1.764 2.010 O21 11O 21 11O O22 O22 O 0 1 N N N 22.080 5.839 17.758 -1.796 -0.951 4.565 O22 11O 22 11O H21 1H2 H 0 1 N N N 18.550 -4.913 23.542 2.118 1.079 -6.976 H21 11O 23 11O H22 2H2 H 0 1 N N N 20.077 -5.479 24.049 2.416 -0.630 -6.582 H22 11O 24 11O H31 1H3 H 0 1 N N N 21.191 -3.980 22.629 -0.021 -0.995 -6.317 H31 11O 25 11O H32 2H3 H 0 1 N N N 20.491 -4.670 21.246 -0.320 0.714 -6.711 H32 11O 26 11O H41 1H4 H 0 1 N N N 18.737 -3.035 21.092 1.032 1.403 -4.750 H41 11O 27 11O H42 2H4 H 0 1 N N N 18.452 -2.993 22.765 1.330 -0.306 -4.356 H42 11O 28 11O H51 1H5 H 0 1 N N N 20.276 -1.397 23.221 -1.107 -0.671 -4.091 H51 11O 29 11O H52 2H5 H 0 1 N N N 21.189 -1.860 21.867 -1.406 1.038 -4.485 H52 11O 30 11O H61 1H6 H 0 1 N N N 19.839 -0.571 20.281 -0.054 1.726 -2.523 H61 11O 31 11O H62 2H6 H 0 1 N N N 18.409 -0.708 21.185 0.244 0.016 -2.129 H62 11O 32 11O H71 1H7 H 0 1 N N N 18.934 1.135 22.650 -2.194 -0.348 -1.864 H71 11O 33 11O H72 2H7 H 0 1 N N N 20.591 0.773 22.732 -2.492 1.361 -2.258 H72 11O 34 11O H81 1H8 H 0 1 N N N 20.812 1.566 20.180 -1.140 2.050 -0.297 H81 11O 35 11O H82 2H8 H 0 1 N N N 19.189 2.062 20.244 -0.842 0.340 0.096 H82 11O 36 11O H91 1H9 H 0 1 N N N 20.320 3.490 22.611 -3.711 1.528 0.034 H91 11O 37 11O H101 1H10 H 0 0 N N N 21.126 5.116 21.602 -3.906 0.144 1.977 H101 11O 38 11O H111 1H11 H 0 0 N N N 21.528 3.281 19.026 -0.830 0.004 1.566 H111 11O 39 11O H121 1H12 H 0 0 N N N 20.365 5.815 19.453 -1.939 1.074 3.814 H121 11O 40 11O H131 1H13 H 0 0 N N N 20.772 4.137 16.682 0.245 -1.186 3.888 H131 11O 41 11O H141 1H14 H 0 0 N N N 19.185 6.350 16.936 -0.611 0.639 6.206 H141 11O 42 11O H142 2H14 H 0 0 N N N 20.538 6.898 16.068 0.576 1.268 5.040 H142 11O 43 11O H151 1H15 H 0 0 N N N 20.363 4.540 14.682 2.045 -0.679 5.484 H151 11O 44 11O H152 2H15 H 0 0 N N N 18.827 4.377 15.386 0.857 -1.308 6.650 H152 11O 45 11O H161 1H16 H 0 0 N N N 18.436 6.980 14.511 1.108 0.745 8.016 H161 11O 46 11O H162 2H16 H 0 0 N N N 19.770 6.676 13.508 2.296 1.375 6.849 H162 11O 47 11O H171 1H17 H 0 0 N N N 18.600 4.559 12.527 3.765 -0.572 7.293 H171 11O 48 11O H172 2H17 H 0 0 N N N 17.291 4.760 13.585 2.577 -1.202 8.460 H172 11O 49 11O H181 1H18 H 0 0 N N N 16.729 5.798 11.335 4.392 0.029 9.616 H181 11O 50 11O H182 2H18 H 0 0 N N N 16.843 7.153 12.577 4.016 1.482 8.659 H182 11O 51 11O H183 3H18 H 0 0 N N N 18.152 6.952 11.519 2.828 0.852 9.825 H183 11O 52 11O H2O1 1H2O H 0 0 N N N 18.278 -7.321 20.868 2.352 -0.562 -10.258 H2O1 11O 53 11O H211 1H21 H 0 0 N N N 23.508 4.498 18.788 -2.592 -2.028 2.498 H211 11O 54 # 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 11O C1 C2 SING N N 1 11O C1 O19 DOUB N N 2 11O C1 O20 SING N N 3 11O C2 C3 SING N N 4 11O C2 H21 SING N N 5 11O C2 H22 SING N N 6 11O C3 C4 SING N N 7 11O C3 H31 SING N N 8 11O C3 H32 SING N N 9 11O C4 C5 SING N N 10 11O C4 H41 SING N N 11 11O C4 H42 SING N N 12 11O C5 C6 SING N N 13 11O C5 H51 SING N N 14 11O C5 H52 SING N N 15 11O C6 C7 SING N N 16 11O C6 H61 SING N N 17 11O C6 H62 SING N N 18 11O C7 C8 SING N N 19 11O C7 H71 SING N N 20 11O C7 H72 SING N N 21 11O C8 C9 SING N N 22 11O C8 H81 SING N N 23 11O C8 H82 SING N N 24 11O C9 C10 DOUB N Z 25 11O C9 H91 SING N N 26 11O C10 C11 SING N N 27 11O C10 H101 SING N N 28 11O C11 C12 SING N N 29 11O C11 O21 SING N N 30 11O C11 H111 SING N N 31 11O C12 C13 SING N N 32 11O C12 O22 SING N N 33 11O C12 H121 SING N N 34 11O C13 C14 SING N N 35 11O C13 O22 SING N N 36 11O C13 H131 SING N N 37 11O C14 C15 SING N N 38 11O C14 H141 SING N N 39 11O C14 H142 SING N N 40 11O C15 C16 SING N N 41 11O C15 H151 SING N N 42 11O C15 H152 SING N N 43 11O C16 C17 SING N N 44 11O C16 H161 SING N N 45 11O C16 H162 SING N N 46 11O C17 C18 SING N N 47 11O C17 H171 SING N N 48 11O C17 H172 SING N N 49 11O C18 H181 SING N N 50 11O C18 H182 SING N N 51 11O C18 H183 SING N N 52 11O O20 H2O1 SING N N 53 11O O21 H211 SING N N 54 # 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 11O SMILES ACDLabs 10.04 "O=C(O)CCCCCCC/C=C\C(O)C1OC1CCCCC" 11O SMILES_CANONICAL CACTVS 3.341 "CCCCC[C@H]1O[C@@H]1[C@@H](O)\C=C/CCCCCCCC(O)=O" 11O SMILES CACTVS 3.341 "CCCCC[CH]1O[CH]1[CH](O)C=CCCCCCCCC(O)=O" 11O SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCC[C@@H]1[C@H](O1)[C@H](\C=C/CCCCCCCC(=O)O)O" 11O SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCC1C(O1)C(C=CCCCCCCCC(=O)O)O" 11O InChI InChI 1.03 "InChI=1S/C18H32O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h10,12,15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21)/b12-10-/t15-,16+,18+/m0/s1" 11O InChIKey InChI 1.03 UZCLYICSWADYGM-RXWDXHPSSA-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 11O "SYSTEMATIC NAME" ACDLabs 10.04 "(9Z,11S)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid" 11O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(Z,11S)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoic 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 11O "Create component" 2001-05-07 RCSB 11O "Modify descriptor" 2011-06-04 RCSB #