data_GEY # _chem_comp.id GEY _chem_comp.name "(2Z)-dodec-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H22 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-18 _chem_comp.pdbx_modified_date 2018-12-28 _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 198.302 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GEY _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 6DGJ _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 GEY C1 C1 C 0 1 N N N 14.269 28.054 6.257 4.925 0.599 -0.120 C1 GEY 1 GEY C2 C2 C 0 1 N N N 14.258 26.547 6.407 4.662 -0.832 -0.326 C2 GEY 2 GEY C3 C3 C 0 1 N N N 13.404 25.840 7.146 3.534 -1.373 0.129 C3 GEY 3 GEY C4 C4 C 0 1 N N N 12.301 26.463 7.936 2.386 -0.488 0.541 C4 GEY 4 GEY C5 C5 C 0 1 N N N 11.315 25.472 8.592 1.079 -1.057 -0.013 C5 GEY 5 GEY C6 C6 C 0 1 N N N 9.823 25.841 8.478 -0.087 -0.158 0.405 C6 GEY 6 GEY C8 C7 C 0 1 N N N 7.321 25.057 8.542 -2.559 0.173 0.269 C8 GEY 7 GEY O2 O1 O 0 1 N N N 13.216 28.592 5.932 4.175 1.262 0.569 O2 GEY 8 GEY O1 O2 O 0 1 N N N 15.365 28.623 6.486 6.001 1.175 -0.692 O1 GEY 9 GEY C7 C8 C 0 1 N N N 8.816 24.670 8.626 -1.394 -0.726 -0.149 C7 GEY 10 GEY C9 C9 C 0 1 N N N 6.359 24.308 9.490 -3.867 -0.396 -0.286 C9 GEY 11 GEY C10 C10 C 0 1 N N N 5.047 25.055 9.810 -5.032 0.503 0.133 C10 GEY 12 GEY C11 C11 C 0 1 N N N 3.866 24.166 10.207 -6.340 -0.066 -0.422 C11 GEY 13 GEY C12 C12 C 0 1 N N N 2.552 24.911 10.377 -7.505 0.833 -0.003 C12 GEY 14 GEY H1 H1 H 0 1 N N N 15.012 25.995 5.865 5.383 -1.445 -0.846 H1 GEY 15 GEY H2 H2 H 0 1 N N N 13.515 24.766 7.175 3.441 -2.447 0.203 H2 GEY 16 GEY H4 H3 H 0 1 N N N 12.755 27.068 8.734 2.332 -0.447 1.629 H4 GEY 17 GEY H3 H4 H 0 1 N N N 11.728 27.116 7.262 2.542 0.516 0.147 H3 GEY 18 GEY H5 H5 H 0 1 N N N 11.458 24.490 8.118 1.133 -1.098 -1.101 H5 GEY 19 GEY H6 H6 H 0 1 N N N 11.566 25.403 9.661 0.923 -2.061 0.381 H6 GEY 20 GEY H7 H7 H 0 1 N N N 9.598 26.578 9.263 -0.141 -0.116 1.493 H7 GEY 21 GEY H8 H8 H 0 1 N N N 9.664 26.297 7.490 0.069 0.846 0.011 H8 GEY 22 GEY H9 H9 H 0 1 N N N 7.241 26.131 8.766 -2.614 0.214 1.357 H9 GEY 23 GEY H10 H10 H 0 1 N N N 6.986 24.871 7.511 -2.404 1.177 -0.125 H10 GEY 24 GEY H11 H11 H 0 1 N N N 15.266 29.561 6.370 6.133 2.118 -0.529 H11 GEY 25 GEY H12 H12 H 0 1 N N N 9.023 23.943 7.826 -1.340 -0.768 -1.237 H12 GEY 26 GEY H13 H13 H 0 1 N N N 8.988 24.197 9.604 -1.550 -1.730 0.245 H13 GEY 27 GEY H14 H14 H 0 1 N N N 6.099 23.347 9.023 -3.813 -0.437 -1.373 H14 GEY 28 GEY H15 H15 H 0 1 N N N 6.887 24.125 10.437 -4.023 -1.400 0.109 H15 GEY 29 GEY H16 H16 H 0 1 N N N 5.245 25.748 10.641 -5.087 0.544 1.221 H16 GEY 30 GEY H17 H17 H 0 1 N N N 4.756 25.627 8.917 -4.876 1.507 -0.261 H17 GEY 31 GEY H19 H18 H 0 1 N N N 3.731 23.403 9.426 -6.286 -0.107 -1.510 H19 GEY 32 GEY H18 H19 H 0 1 N N N 4.110 23.675 11.161 -6.496 -1.070 -0.027 H18 GEY 33 GEY H20 H20 H 0 1 N N N 1.761 24.201 10.661 -8.437 0.428 -0.398 H20 GEY 34 GEY H21 H21 H 0 1 N N N 2.661 25.672 11.164 -7.559 0.875 1.085 H21 GEY 35 GEY H22 H22 H 0 1 N N N 2.283 25.400 9.429 -7.349 1.837 -0.398 H22 GEY 36 # 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 GEY O2 C1 DOUB N N 1 GEY C1 C2 SING N N 2 GEY C1 O1 SING N N 3 GEY C2 C3 DOUB N Z 4 GEY C3 C4 SING N N 5 GEY C4 C5 SING N N 6 GEY C6 C5 SING N N 7 GEY C6 C7 SING N N 8 GEY C8 C7 SING N N 9 GEY C8 C9 SING N N 10 GEY C9 C10 SING N N 11 GEY C10 C11 SING N N 12 GEY C11 C12 SING N N 13 GEY C2 H1 SING N N 14 GEY C3 H2 SING N N 15 GEY C4 H4 SING N N 16 GEY C4 H3 SING N N 17 GEY C5 H5 SING N N 18 GEY C5 H6 SING N N 19 GEY C6 H7 SING N N 20 GEY C6 H8 SING N N 21 GEY C8 H9 SING N N 22 GEY C8 H10 SING N N 23 GEY O1 H11 SING N N 24 GEY C7 H12 SING N N 25 GEY C7 H13 SING N N 26 GEY C9 H14 SING N N 27 GEY C9 H15 SING N N 28 GEY C10 H16 SING N N 29 GEY C10 H17 SING N N 30 GEY C11 H19 SING N N 31 GEY C11 H18 SING N N 32 GEY C12 H20 SING N N 33 GEY C12 H21 SING N N 34 GEY C12 H22 SING N N 35 # 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 GEY SMILES ACDLabs 12.01 "C(\C=C/CCCCCCCCC)(O)=O" GEY InChI InChI 1.03 "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10-" GEY InChIKey InChI 1.03 PAWGRNGPMLVJQH-KHPPLWFESA-N GEY SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCC\C=C/C(O)=O" GEY SMILES CACTVS 3.385 "CCCCCCCCCC=CC(O)=O" GEY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCC/C=C\C(=O)O" GEY SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCC=CC(=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 GEY "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z)-dodec-2-enoic acid" GEY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{Z})-dodec-2-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 GEY "Create component" 2018-05-18 RCSB GEY "Initial release" 2019-01-02 RCSB #