data_MYZ # _chem_comp.id MYZ _chem_comp.name "Myristoleic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H26 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Z-tetradec-9-enoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-05 _chem_comp.pdbx_modified_date 2021-03-01 _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 226.355 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MYZ _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 4UZL _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 MYZ C1 C1 C 0 1 N N N 17.911 -11.386 -5.135 6.403 0.480 0.174 C1 MYZ 1 MYZ O1 O1 O 0 1 N N N 19.114 -11.220 -4.901 6.522 -0.570 0.760 O1 MYZ 2 MYZ O2 O2 O 0 1 N N N 17.444 -12.503 -5.462 7.480 1.248 -0.055 O2 MYZ 3 MYZ C2 C2 C 0 1 N N N 17.108 -10.146 -4.990 5.046 0.925 -0.306 C2 MYZ 4 MYZ C3 C3 C 0 1 N N N 15.624 -10.305 -5.255 4.001 -0.126 0.074 C3 MYZ 5 MYZ C4 C4 C 0 1 N N N 14.910 -11.135 -4.199 2.622 0.326 -0.414 C4 MYZ 6 MYZ C5 C5 C 0 1 N N N 13.420 -11.008 -4.471 1.577 -0.725 -0.034 C5 MYZ 7 MYZ C6 C6 C 0 1 N N N 12.700 -12.336 -4.574 0.199 -0.274 -0.521 C6 MYZ 8 MYZ C7 C7 C 0 1 N N N 11.269 -12.143 -5.082 -0.846 -1.325 -0.141 C7 MYZ 9 MYZ C8 C8 C 0 1 N N N 10.254 -12.237 -3.967 -2.224 -0.873 -0.628 C8 MYZ 10 MYZ C9 C9 C 0 1 N N N 8.939 -11.587 -4.303 -3.253 -1.908 -0.254 C9 MYZ 11 MYZ C10 C10 C 0 1 N N N 8.677 -10.280 -4.202 -4.333 -1.553 0.396 C10 MYZ 12 MYZ C11 C11 C 0 1 N N N 9.673 -9.254 -3.744 -4.631 -0.092 0.620 C11 MYZ 13 MYZ C12 C12 C 0 1 N N N 9.954 -8.244 -4.840 -6.039 0.225 0.112 C12 MYZ 14 MYZ C13 C13 C 0 1 N N N 11.469 -8.081 -5.039 -6.342 1.707 0.340 C13 MYZ 15 MYZ C14 C14 C 0 1 N N N 12.207 -7.525 -3.831 -7.750 2.024 -0.169 C14 MYZ 16 MYZ H2 H2 H 0 1 N N N 18.145 -13.144 -5.491 8.330 0.919 0.269 H2 MYZ 17 MYZ H21C H21C H 0 0 N N N 17.233 -9.778 -3.961 4.790 1.877 0.159 H21C MYZ 18 MYZ H22C H22C H 0 0 N N N 17.502 -9.401 -5.696 5.064 1.043 -1.390 H22C MYZ 19 MYZ H31C H31C H 0 0 N N N 15.165 -9.306 -5.283 4.257 -1.078 -0.391 H31C MYZ 20 MYZ H32C H32C H 0 0 N N N 15.494 -10.795 -6.231 3.982 -0.244 1.157 H32C MYZ 21 MYZ H41C H41C H 0 0 N N N 15.220 -12.188 -4.272 2.366 1.278 0.052 H41C MYZ 22 MYZ H42C H42C H 0 0 N N N 15.145 -10.753 -3.195 2.641 0.444 -1.497 H42C MYZ 23 MYZ H51C H51C H 0 0 N N N 12.966 -10.431 -3.652 1.834 -1.677 -0.499 H51C MYZ 24 MYZ H52C H52C H 0 0 N N N 13.286 -10.467 -5.419 1.559 -0.844 1.050 H52C MYZ 25 MYZ H61C H61C H 0 0 N N N 13.245 -12.988 -5.272 -0.057 0.678 -0.056 H61C MYZ 26 MYZ H62C H62C H 0 0 N N N 12.669 -12.807 -3.580 0.218 -0.155 -1.604 H62C MYZ 27 MYZ H71C H71C H 0 0 N N N 11.190 -11.151 -5.551 -0.590 -2.277 -0.606 H71C MYZ 28 MYZ H72C H72C H 0 0 N N N 11.049 -12.921 -5.828 -0.864 -1.443 0.942 H72C MYZ 29 MYZ H81C H81C H 0 0 N N N 10.073 -13.300 -3.749 -2.480 0.079 -0.163 H81C MYZ 30 MYZ H82C H82C H 0 0 N N N 10.669 -11.745 -3.075 -2.205 -0.755 -1.712 H82C MYZ 31 MYZ H9 H9 H 0 1 N N N 8.143 -12.228 -4.654 -3.100 -2.944 -0.521 H9 MYZ 32 MYZ H10 H10 H 0 1 N N N 7.686 -9.941 -4.467 -5.011 -2.306 0.771 H10 MYZ 33 MYZ H111 H111 H 0 0 N N N 9.271 -8.729 -2.865 -4.571 0.131 1.685 H111 MYZ 34 MYZ H112 H112 H 0 0 N N N 10.611 -9.760 -3.471 -3.905 0.514 0.079 H112 MYZ 35 MYZ H121 H121 H 0 0 N N N 9.500 -8.592 -5.779 -6.100 0.001 -0.953 H121 MYZ 36 MYZ H122 H122 H 0 0 N N N 9.518 -7.274 -4.560 -6.766 -0.382 0.653 H122 MYZ 37 MYZ H131 H131 H 0 0 N N N 11.893 -9.068 -5.276 -6.281 1.931 1.405 H131 MYZ 38 MYZ H132 H132 H 0 0 N N N 11.633 -7.399 -5.886 -5.615 2.313 -0.201 H132 MYZ 39 MYZ H141 H141 H 0 0 N N N 13.279 -7.442 -4.062 -7.810 1.801 -1.234 H141 MYZ 40 MYZ H142 H142 H 0 0 N N N 11.808 -6.530 -3.583 -8.476 1.418 0.372 H142 MYZ 41 MYZ H143 H143 H 0 0 N N N 12.067 -8.200 -2.974 -7.965 3.080 -0.007 H143 MYZ 42 # # 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 MYZ C1 O1 DOUB N N 1 MYZ C1 O2 SING N N 2 MYZ C1 C2 SING N N 3 MYZ C2 C3 SING N N 4 MYZ C3 C4 SING N N 5 MYZ C4 C5 SING N N 6 MYZ C5 C6 SING N N 7 MYZ C6 C7 SING N N 8 MYZ C7 C8 SING N N 9 MYZ C8 C9 SING N N 10 MYZ C9 C10 DOUB N Z 11 MYZ C10 C11 SING N N 12 MYZ C11 C12 SING N N 13 MYZ C12 C13 SING N N 14 MYZ C13 C14 SING N N 15 MYZ O2 H2 SING N N 16 MYZ C2 H21C SING N N 17 MYZ C2 H22C SING N N 18 MYZ C3 H31C SING N N 19 MYZ C3 H32C SING N N 20 MYZ C4 H41C SING N N 21 MYZ C4 H42C SING N N 22 MYZ C5 H51C SING N N 23 MYZ C5 H52C SING N N 24 MYZ C6 H61C SING N N 25 MYZ C6 H62C SING N N 26 MYZ C7 H71C SING N N 27 MYZ C7 H72C SING N N 28 MYZ C8 H81C SING N N 29 MYZ C8 H82C SING N N 30 MYZ C9 H9 SING N N 31 MYZ C10 H10 SING N N 32 MYZ C11 H111 SING N N 33 MYZ C11 H112 SING N N 34 MYZ C12 H121 SING N N 35 MYZ C12 H122 SING N N 36 MYZ C13 H131 SING N N 37 MYZ C13 H132 SING N N 38 MYZ C14 H141 SING N N 39 MYZ C14 H142 SING N N 40 MYZ C14 H143 SING N N 41 # # 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 MYZ SMILES ACDLabs 12.01 "O=C(O)CCCCCCC\C=C/CCCC" MYZ InChI InChI 1.03 "InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-" MYZ InChIKey InChI 1.03 YWWVWXASSLXJHU-WAYWQWQTSA-N MYZ SMILES_CANONICAL CACTVS 3.385 "CCCC\C=C/CCCCCCCC(O)=O" MYZ SMILES CACTVS 3.385 "CCCCC=CCCCCCCCC(O)=O" MYZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCC/C=C\CCCCCCCC(=O)O" MYZ SMILES "OpenEye OEToolkits" 1.7.6 "CCCCC=CCCCCCCCC(=O)O" # # 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 MYZ "SYSTEMATIC NAME" ACDLabs 12.01 "(9Z)-tetradec-9-enoic acid" MYZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(Z)-tetradec-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 MYZ "Create component" 2014-09-05 EBI MYZ "Initial release" 2015-02-25 RCSB MYZ "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MYZ _pdbx_chem_comp_synonyms.name "Z-tetradec-9-enoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##