data_6OB # _chem_comp.id 6OB _chem_comp.name "(8E,10S,12Z)-10-hydroxy-6-oxooctadeca-8,12-dienoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C18 H30 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-02 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 310.428 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6OB _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 2VV4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6OB C10 C10 C 0 1 N N S 37.277 -8.102 39.963 -2.681 2.899 0.164 C10 6OB 1 6OB C18 C18 C 0 1 N N N 41.798 -10.313 45.494 -5.212 -5.400 0.338 C18 6OB 2 6OB C17 C17 C 0 1 N N N 41.418 -9.011 44.822 -5.932 -4.052 0.403 C17 6OB 3 6OB C16 C16 C 0 1 N N N 40.604 -9.267 43.560 -4.990 -2.947 -0.081 C16 6OB 4 6OB C15 C15 C 0 1 N N N 39.137 -9.509 43.895 -5.710 -1.599 -0.016 C15 6OB 5 6OB C14 C14 C 0 1 N N N 38.278 -8.321 43.480 -4.768 -0.494 -0.500 C14 6OB 6 6OB C13 C13 C 0 1 N N N 36.862 -8.786 43.233 -5.477 0.834 -0.436 C13 6OB 7 6OB C12 C12 C 0 1 N N N 36.190 -8.338 42.177 -4.924 1.843 0.190 C12 6OB 8 6OB C11 C11 C 0 1 N N N 36.842 -7.364 41.224 -3.510 1.730 0.699 C11 6OB 9 6OB C9 C9 C 0 1 N N N 36.057 -8.535 39.187 -1.301 2.855 0.770 C9 6OB 10 6OB C8 C8 C 0 1 N N N 36.190 -9.017 37.954 -0.245 2.840 -0.005 C8 6OB 11 6OB C7 C7 C 0 1 N N N 34.970 -9.450 37.177 1.134 2.796 0.600 C7 6OB 12 6OB C6 C6 C 0 1 N N N 35.131 -10.890 36.749 1.892 1.620 0.039 C6 6OB 13 6OB O3 O3 O 0 1 N N N 36.012 -11.201 35.965 1.366 0.894 -0.770 O3 6OB 14 6OB C5 C5 C 0 1 N N N 34.196 -11.941 37.296 3.305 1.352 0.486 C5 6OB 15 6OB C4 C4 C 0 1 N N N 33.904 -12.974 36.213 3.840 0.111 -0.230 C4 6OB 16 6OB C3 C3 C 0 1 N N N 32.428 -13.355 36.207 5.276 -0.162 0.224 C3 6OB 17 6OB C2 C2 C 0 1 N N N 31.971 -13.792 37.593 5.811 -1.403 -0.492 C2 6OB 18 6OB C1 C1 C 0 1 N N N 32.884 -14.880 38.105 7.224 -1.671 -0.045 C1 6OB 19 6OB O1 O1 O 0 1 N N N 33.927 -14.549 38.708 7.750 -0.944 0.765 O1 6OB 20 6OB O2 O2 O 0 1 N N N 32.561 -16.072 37.905 7.900 -2.718 -0.545 O2 6OB 21 6OB OXT OXT O 0 1 N Y N 38.103 -6.944 38.892 -2.579 2.800 -1.258 OXT 6OB 22 6OB H10 H10 H 0 1 N N N 37.910 -8.954 40.253 -3.164 3.839 0.430 H10 6OB 23 6OB H111 1H11 H 0 0 N N N 37.721 -6.912 41.706 -3.075 0.790 0.358 H111 6OB 24 6OB H112 2H11 H 0 0 N N N 36.124 -6.575 40.958 -3.513 1.755 1.788 H112 6OB 25 6OB H9 H9 H 0 1 N N N 35.076 -8.454 39.632 -1.183 2.836 1.843 H9 6OB 26 6OB H181 1H18 H 0 0 N N N 41.890 -11.104 44.736 -4.328 -5.371 0.976 H181 6OB 27 6OB H182 2H18 H 0 0 N N N 42.759 -10.190 46.014 -5.883 -6.187 0.683 H182 6OB 28 6OB H183 3H18 H 0 0 N N N 41.020 -10.591 46.221 -4.911 -5.603 -0.689 H183 6OB 29 6OB H171 1H17 H 0 0 N N N 40.817 -8.410 45.520 -6.815 -4.081 -0.235 H171 6OB 30 6OB H172 2H17 H 0 0 N N N 42.338 -8.476 44.545 -6.232 -3.849 1.431 H172 6OB 31 6OB H161 1H16 H 0 0 N N N 40.680 -8.389 42.902 -4.107 -2.918 0.557 H161 6OB 32 6OB H162 2H16 H 0 0 N N N 41.002 -10.163 43.061 -4.690 -3.150 -1.109 H162 6OB 33 6OB H151 1H15 H 0 0 N N N 38.791 -10.405 43.358 -6.594 -1.628 -0.654 H151 6OB 34 6OB H152 2H15 H 0 0 N N N 39.044 -9.647 44.982 -6.010 -1.396 1.012 H152 6OB 35 6OB H141 1H14 H 0 0 N N N 38.282 -7.568 44.281 -3.885 -0.465 0.138 H141 6OB 36 6OB H142 2H14 H 0 0 N N N 38.685 -7.878 42.559 -4.468 -0.697 -1.528 H142 6OB 37 6OB H13 H13 H 0 1 N N N 36.396 -9.482 43.914 -6.442 0.954 -0.907 H13 6OB 38 6OB H12 H12 H 0 1 N N N 35.178 -8.670 42.000 -5.481 2.756 0.341 H12 6OB 39 6OB HA HA H 0 1 N N N 37.171 -9.099 37.509 -0.363 2.859 -1.079 HA 6OB 40 6OB HA1 1HA H 0 1 N N N 34.077 -9.354 37.812 1.664 3.717 0.363 HA1 6OB 41 6OB HB2 2HB H 0 1 N N N 34.857 -8.813 36.287 1.052 2.692 1.682 HB2 6OB 42 6OB HB1 1HB H 0 1 N N N 34.666 -12.437 38.159 3.932 2.210 0.244 HB1 6OB 43 6OB HC2 2HC H 0 1 N N N 33.256 -11.466 37.613 3.320 1.184 1.563 HC2 6OB 44 6OB HC1 1HC H 0 1 N N N 34.168 -12.549 35.233 3.213 -0.747 0.012 HC1 6OB 45 6OB HD2 2HD H 0 1 N N N 34.499 -13.876 36.418 3.826 0.278 -1.307 HD2 6OB 46 6OB HD1 1HD H 0 1 N N N 31.835 -12.483 35.894 5.903 0.696 -0.018 HD1 6OB 47 6OB HE2 2HE H 0 1 N N N 32.285 -14.193 35.509 5.290 -0.329 1.301 HE2 6OB 48 6OB HE1 1HE H 0 1 N N N 32.005 -12.932 38.278 5.184 -2.261 -0.250 HE1 6OB 49 6OB HF2 2HF H 0 1 N N N 30.941 -14.175 37.535 5.796 -1.235 -1.569 HF2 6OB 50 6OB HB HB H 0 1 N N N 33.220 -16.646 38.277 8.804 -2.850 -0.228 HB 6OB 51 6OB HOT HOT H 0 1 N N N 38.250 -6.130 39.359 -2.158 1.987 -1.567 HOT 6OB 52 # 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 6OB C10 C11 SING N N 1 6OB C10 C9 SING N N 2 6OB C18 C17 SING N N 3 6OB C17 C16 SING N N 4 6OB C16 C15 SING N N 5 6OB C15 C14 SING N N 6 6OB C14 C13 SING N N 7 6OB C13 C12 DOUB N N 8 6OB C12 C11 SING N N 9 6OB C9 C8 DOUB N N 10 6OB C8 C7 SING N N 11 6OB C7 C6 SING N N 12 6OB C6 O3 DOUB N N 13 6OB C6 C5 SING N N 14 6OB C5 C4 SING N N 15 6OB C4 C3 SING N N 16 6OB C3 C2 SING N N 17 6OB C2 C1 SING N N 18 6OB C1 O1 DOUB N N 19 6OB C1 O2 SING N Z 20 6OB C10 H10 SING N N 21 6OB C11 H111 SING N N 22 6OB C11 H112 SING N N 23 6OB C9 H9 SING N N 24 6OB C18 H181 SING N N 25 6OB C18 H182 SING N E 26 6OB C18 H183 SING N N 27 6OB C17 H171 SING N N 28 6OB C17 H172 SING N N 29 6OB C16 H161 SING N N 30 6OB C16 H162 SING N N 31 6OB C15 H151 SING N N 32 6OB C15 H152 SING N N 33 6OB C14 H141 SING N N 34 6OB C14 H142 SING N N 35 6OB C13 H13 SING N N 36 6OB C12 H12 SING N N 37 6OB C8 HA SING N N 38 6OB C7 HA1 SING N N 39 6OB C7 HB2 SING N N 40 6OB C5 HB1 SING N N 41 6OB C5 HC2 SING N N 42 6OB C4 HC1 SING N N 43 6OB C4 HD2 SING N N 44 6OB C3 HD1 SING N N 45 6OB C3 HE2 SING N N 46 6OB C2 HE1 SING N N 47 6OB C2 HF2 SING N N 48 6OB O2 HB SING N N 49 6OB OXT HOT SING N N 50 6OB OXT C10 SING N N 51 # 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 6OB SMILES ACDLabs 10.04 "O=C(O)CCCCC(=O)C/C=C/C(O)C\C=C/CCCCC" 6OB SMILES_CANONICAL CACTVS 3.341 "CCCCC\C=C/C[C@H](O)\C=C\CC(=O)CCCCC(O)=O" 6OB SMILES CACTVS 3.341 "CCCCCC=CC[CH](O)C=CCC(=O)CCCCC(O)=O" 6OB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCC\C=C/C[C@@H](\C=C\CC(=O)CCCCC(=O)O)O" 6OB SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCC=CCC(C=CCC(=O)CCCCC(=O)O)O" 6OB InChI InChI 1.03 "InChI=1S/C18H30O4/c1-2-3-4-5-6-7-11-16(19)13-10-14-17(20)12-8-9-15-18(21)22/h6-7,10,13,16,19H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/b7-6-,13-10+/t16-/m0/s1" 6OB InChIKey InChI 1.03 OJFOOCZBVPQYRS-PSDPTOBYSA-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 6OB "SYSTEMATIC NAME" ACDLabs 10.04 "(8E,10S,12Z)-10-hydroxy-6-oxooctadeca-8,12-dienoic acid" 6OB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(8E,10S,12Z)-10-hydroxy-6-oxo-octadeca-8,12-dienoic 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 6OB "Create component" 2008-06-02 EBI 6OB "Modify descriptor" 2011-06-04 RCSB #