data_7E9 # _chem_comp.id 7E9 _chem_comp.name "1,3-DIHYDROXYPROPAN-2-YL (Z)-TETRADEC-7-ENOATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H32 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-31 _chem_comp.pdbx_modified_date 2012-05-18 _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 300.434 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7E9 _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 2YEV _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 7E9 O21 O21 O 0 1 N N N -18.188 15.518 94.736 7.214 -0.415 1.512 O21 7E9 1 7E9 C20 C20 C 0 1 N N N -16.790 15.290 94.511 6.929 0.452 0.412 C20 7E9 2 7E9 O19 O19 O 0 1 N N N -14.887 13.368 96.763 4.031 1.208 -0.875 O19 7E9 3 7E9 C17 C17 C 0 1 N N N -17.165 13.019 93.550 6.928 -1.571 -1.054 C17 7E9 4 7E9 O2 O2 O 0 1 N N N -17.966 11.978 94.131 7.213 -2.346 0.112 O2 7E9 5 7E9 O1 O1 O 0 1 N N N -15.037 13.643 94.469 4.852 -0.701 -0.123 O1 7E9 6 7E9 C14 C14 C 0 1 N N N -5.122 14.910 103.340 -9.883 -2.600 0.397 C14 7E9 7 7E9 C13 C13 C 0 1 N N N -4.730 16.033 102.402 -8.451 -2.394 -0.104 C13 7E9 8 7E9 C12 C12 C 0 1 N N N -5.946 16.673 101.734 -8.022 -0.949 0.158 C12 7E9 9 7E9 C11 C11 C 0 1 N N N -6.994 17.094 102.760 -6.591 -0.743 -0.343 C11 7E9 10 7E9 C10 C10 C 0 1 N N N -8.038 18.036 102.164 -6.162 0.702 -0.081 C10 7E9 11 7E9 C80 C80 C 0 1 N N N -14.289 13.554 95.718 3.841 0.164 -0.298 C80 7E9 12 7E9 C9 C9 C 0 1 N N N -8.824 17.391 101.025 -4.731 0.908 -0.581 C9 7E9 13 7E9 C15 C15 C 0 1 N N N -16.444 13.808 94.641 6.147 -0.317 -0.655 C15 7E9 14 7E9 C8 C8 C 0 1 N N N -10.091 18.179 100.784 -4.308 2.331 -0.323 C8 7E9 15 7E9 C7 C7 C 0 1 N N N -10.849 17.927 99.723 -3.190 2.577 0.312 C7 7E9 16 7E9 C6 C6 C 0 1 N N N -10.431 16.861 98.742 -2.243 1.449 0.636 C6 7E9 17 7E9 C5 C5 C 0 1 N N N -11.562 15.855 98.586 -0.849 1.786 0.103 C5 7E9 18 7E9 C4 C4 C 0 1 N N N -11.696 15.383 97.145 0.112 0.641 0.432 C4 7E9 19 7E9 C3 C3 C 0 1 N N N -12.263 13.970 97.103 1.506 0.977 -0.101 C3 7E9 20 7E9 C2 C2 C 0 1 N N N -12.780 13.646 95.709 2.467 -0.167 0.227 C2 7E9 21 7E9 H21 H21 H 0 1 N N N -18.376 16.445 94.649 7.708 0.006 2.228 H21 7E9 22 7E9 H201 H201 H 0 0 N N N -16.533 15.628 93.496 6.334 1.296 0.761 H201 7E9 23 7E9 H202 H202 H 0 0 N N N -16.212 15.857 95.255 7.863 0.817 -0.014 H202 7E9 24 7E9 H15 H15 H 0 1 N N N -16.753 13.444 95.632 6.007 0.318 -1.530 H15 7E9 25 7E9 H171 H171 H 0 0 N N N -16.420 12.569 92.878 7.862 -1.280 -1.534 H171 7E9 26 7E9 H172 H172 H 0 0 N N N -17.815 13.700 92.982 6.332 -2.164 -1.748 H172 7E9 27 7E9 H2 H2 H 0 1 N N N -18.408 11.496 93.442 7.707 -3.158 -0.066 H2 7E9 28 7E9 H21C H21C H 0 0 N N N -12.470 14.441 95.014 2.112 -1.086 -0.240 H21C 7E9 29 7E9 H22C H22C H 0 0 N N N -12.361 12.683 95.382 2.514 -0.304 1.308 H22C 7E9 30 7E9 H31C H31C H 0 0 N N N -13.092 13.892 97.822 1.459 1.114 -1.181 H31C 7E9 31 7E9 H32C H32C H 0 0 N N N -11.470 13.255 97.369 1.862 1.896 0.366 H32C 7E9 32 7E9 H41C H41C H 0 0 N N N -10.705 15.389 96.668 0.159 0.505 1.512 H41C 7E9 33 7E9 H42C H42C H 0 0 N N N -12.373 16.061 96.604 -0.244 -0.277 -0.036 H42C 7E9 34 7E9 H51C H51C H 0 0 N N N -12.505 16.332 98.892 -0.896 1.922 -0.977 H51C 7E9 35 7E9 H52C H52C H 0 0 N N N -11.353 14.985 99.226 -0.493 2.704 0.570 H52C 7E9 36 7E9 H61C H61C H 0 0 N N N -9.531 16.349 99.115 -2.196 1.313 1.716 H61C 7E9 37 7E9 H62C H62C H 0 0 N N N -10.211 17.322 97.768 -2.599 0.531 0.169 H62C 7E9 38 7E9 H7 H7 H 0 1 N N N -11.761 18.483 99.564 -2.946 3.587 0.605 H7 7E9 39 7E9 H8 H8 H 0 1 N N N -10.382 18.952 101.479 -4.927 3.148 -0.663 H8 7E9 40 7E9 H91 H91 H 0 1 N N N -9.080 16.356 101.295 -4.061 0.228 -0.055 H91 7E9 41 7E9 H92 H92 H 0 1 N N N -8.212 17.389 100.111 -4.688 0.704 -1.651 H92 7E9 42 7E9 HA1 HA1 H 0 1 N N N -7.522 18.925 101.772 -6.832 1.381 -0.607 HA1 7E9 43 7E9 HB2 HB2 H 0 1 N N N -8.744 18.321 102.958 -6.205 0.905 0.989 HB2 7E9 44 7E9 HB1 HB1 H 0 1 N N N -6.486 17.612 103.587 -5.921 -1.423 0.184 HB1 7E9 45 7E9 HC2 HC2 H 0 1 N N N -7.505 16.193 103.129 -6.548 -0.947 -1.413 HC2 7E9 46 7E9 HC1 HC1 H 0 1 N N N -6.397 15.943 101.046 -8.693 -0.269 -0.369 HC1 7E9 47 7E9 HD2 HD2 H 0 1 N N N -5.617 17.564 101.179 -8.066 -0.745 1.228 HD2 7E9 48 7E9 HD1 HD1 H 0 1 N N N -4.074 15.624 101.619 -7.781 -3.073 0.422 HD1 7E9 49 7E9 HE2 HE2 H 0 1 N N N -4.200 16.804 102.980 -8.408 -2.597 -1.174 HE2 7E9 50 7E9 HE1 HE1 H 0 1 N N N -4.218 14.480 103.796 -10.188 -3.629 0.210 HE1 7E9 51 7E9 HF2 HF2 H 0 1 N N N -5.779 15.304 104.129 -9.926 -2.396 1.467 HF2 7E9 52 7E9 HG3 HG3 H 0 1 N N N -5.654 14.130 102.776 -10.553 -1.920 -0.130 HG3 7E9 53 # 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 7E9 O21 C20 SING N N 1 7E9 C20 C15 SING N N 2 7E9 O19 C80 DOUB N N 3 7E9 C17 O2 SING N N 4 7E9 C17 C15 SING N N 5 7E9 O1 C80 SING N N 6 7E9 O1 C15 SING N N 7 7E9 C2 C3 SING N N 8 7E9 C2 C80 SING N N 9 7E9 C3 C4 SING N N 10 7E9 C4 C5 SING N N 11 7E9 C5 C6 SING N N 12 7E9 C6 C7 SING N N 13 7E9 C7 C8 DOUB N N 14 7E9 C8 C9 SING N N 15 7E9 C9 C10 SING N N 16 7E9 C10 C11 SING N N 17 7E9 C11 C12 SING N N 18 7E9 C12 C13 SING N N 19 7E9 C13 C14 SING N N 20 7E9 O21 H21 SING N N 21 7E9 C20 H201 SING N N 22 7E9 C20 H202 SING N N 23 7E9 C15 H15 SING N N 24 7E9 C17 H171 SING N N 25 7E9 C17 H172 SING N N 26 7E9 O2 H2 SING N N 27 7E9 C2 H21C SING N N 28 7E9 C2 H22C SING N N 29 7E9 C3 H31C SING N N 30 7E9 C3 H32C SING N N 31 7E9 C4 H41C SING N N 32 7E9 C4 H42C SING N N 33 7E9 C5 H51C SING N N 34 7E9 C5 H52C SING N Z 35 7E9 C6 H61C SING N N 36 7E9 C6 H62C SING N N 37 7E9 C7 H7 SING N N 38 7E9 C8 H8 SING N N 39 7E9 C9 H91 SING N N 40 7E9 C9 H92 SING N N 41 7E9 C10 HA1 SING N N 42 7E9 C10 HB2 SING N N 43 7E9 C11 HB1 SING N N 44 7E9 C11 HC2 SING N N 45 7E9 C12 HC1 SING N N 46 7E9 C12 HD2 SING N N 47 7E9 C13 HD1 SING N N 48 7E9 C13 HE2 SING N N 49 7E9 C14 HE1 SING N N 50 7E9 C14 HF2 SING N N 51 7E9 C14 HG3 SING N N 52 # 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 7E9 SMILES ACDLabs 12.01 "O=C(OC(CO)CO)CCCCC\C=C/CCCCCC" 7E9 SMILES_CANONICAL CACTVS 3.370 "CCCCCC\C=C/CCCCCC(=O)OC(CO)CO" 7E9 SMILES CACTVS 3.370 "CCCCCCC=CCCCCCC(=O)OC(CO)CO" 7E9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCC/C=C\CCCCCC(=O)OC(CO)CO" 7E9 SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCCC=CCCCCCC(=O)OC(CO)CO" 7E9 InChI InChI 1.03 "InChI=1S/C17H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-16(14-18)15-19/h7-8,16,18-19H,2-6,9-15H2,1H3/b8-7-" 7E9 InChIKey InChI 1.03 SSMGVWSPWWDBRB-FPLPWBNLSA-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 7E9 "SYSTEMATIC NAME" ACDLabs 12.01 "2-hydroxy-1-(hydroxymethyl)ethyl (7Z)-tetradec-7-enoate" 7E9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1,3-dihydroxypropan-2-yl (Z)-tetradec-7-enoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7E9 "Create component" 2011-03-31 EBI 7E9 "Modify descriptor" 2011-06-04 RCSB #