data_JH2 # _chem_comp.id JH2 _chem_comp.name "methyl (2E,6E)-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H28 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "JH II, Juvenile hormone II" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-26 _chem_comp.pdbx_modified_date 2020-06-17 _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 280.402 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JH2 _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 3AOS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 JH2 C1 C1 C 0 1 N N N 16.276 0.859 9.818 -5.343 0.760 0.004 C1 JH2 1 JH2 O1 O1 O 0 1 N N N 16.664 0.390 11.146 -5.871 1.609 0.909 O1 JH2 2 JH2 C2 C2 C 0 1 N N N 17.263 0.787 8.715 -3.892 0.528 -0.026 C2 JH2 3 JH2 O2 O2 O 0 1 N N N 15.153 1.325 9.640 -6.068 0.183 -0.782 O2 JH2 4 JH2 C3 C3 C 0 1 N N N 16.964 0.975 7.413 -3.385 -0.412 -0.819 C3 JH2 5 JH2 O3 O3 O 0 1 N N N 13.987 -5.049 5.358 5.220 -0.511 -1.079 O3 JH2 6 JH2 C4 C4 C 0 1 N N N 18.078 0.885 6.384 -1.892 -0.536 -0.982 C4 JH2 7 JH2 C5 C5 C 0 1 N N N 18.751 -0.493 6.329 -1.358 -1.586 -0.006 C5 JH2 8 JH2 C6 C6 C 0 1 N N N 17.750 -1.590 6.046 0.135 -1.710 -0.169 C6 JH2 9 JH2 C7 C7 C 0 1 N N N 17.490 -2.568 6.943 0.927 -1.468 0.846 C7 JH2 10 JH2 C8 C8 C 0 1 N N N 16.471 -3.650 6.668 2.407 -1.721 0.724 C8 JH2 11 JH2 C9 C9 C 0 1 N N N 16.027 -3.697 5.210 3.116 -0.423 0.331 C9 JH2 12 JH2 C10 C10 C 0 1 N N R 15.360 -5.048 4.934 4.619 -0.680 0.207 C10 JH2 13 JH2 C11 C11 C 0 1 N N S 14.209 -4.956 3.947 5.521 0.511 -0.126 C11 JH2 14 JH2 C12 C12 C 0 1 N N N 13.890 -3.595 3.333 4.858 1.877 -0.312 C12 JH2 15 JH2 C13 C13 C 0 1 N N N 12.409 -3.413 3.110 5.918 2.910 -0.700 C13 JH2 16 JH2 C14 C14 C 0 1 N N N 15.551 1.287 6.950 -4.304 -1.354 -1.554 C14 JH2 17 JH2 C15 C15 C 0 1 N N N 18.180 -2.611 8.277 0.357 -0.936 2.136 C15 JH2 18 JH2 C16 C16 C 0 1 N N N 14.060 -6.227 3.111 6.926 0.531 0.477 C16 JH2 19 JH2 C17 C17 C 0 1 N N N 15.673 0.285 12.166 -7.312 1.789 0.881 C17 JH2 20 JH2 H2 H2 H 0 1 N N N 18.290 0.570 8.970 -3.238 1.122 0.595 H2 JH2 21 JH2 H4 H4 H 0 1 N N N 17.648 1.096 5.394 -1.662 -0.840 -2.003 H4 JH2 22 JH2 H4A H4A H 0 1 N N N 18.844 1.630 6.643 -1.423 0.425 -0.774 H4A JH2 23 JH2 H5 H5 H 0 1 N N N 19.505 -0.487 5.528 -1.588 -1.283 1.016 H5 JH2 24 JH2 H5A H5A H 0 1 N N N 19.230 -0.692 7.299 -1.827 -2.548 -0.214 H5A JH2 25 JH2 H6 H6 H 0 1 N N N 17.228 -1.593 5.101 0.552 -1.999 -1.122 H6 JH2 26 JH2 H8 H8 H 0 1 N N N 16.921 -4.621 6.923 2.796 -2.072 1.680 H8 JH2 27 JH2 H8A H8A H 0 1 N N N 15.586 -3.457 7.292 2.585 -2.477 -0.040 H8A JH2 28 JH2 H9 H9 H 0 1 N N N 15.311 -2.885 5.016 2.727 -0.072 -0.625 H9 JH2 29 JH2 H9A H9A H 0 1 N N N 16.901 -3.576 4.554 2.938 0.334 1.095 H9A JH2 30 JH2 H10 H10 H 0 1 N N N 16.240 -5.697 5.054 5.021 -1.456 0.857 H10 JH2 31 JH2 H12 H12 H 0 1 N N N 14.243 -2.809 4.016 4.108 1.813 -1.100 H12 JH2 32 JH2 H12A H12A H 0 0 N N N 14.405 -3.516 2.364 4.380 2.179 0.620 H12A JH2 33 JH2 H13 H13 H 0 1 N N N 12.223 -2.423 2.668 5.446 3.883 -0.832 H13 JH2 34 JH2 H13A H13A H 0 0 N N N 12.042 -4.194 2.427 6.668 2.974 0.089 H13A JH2 35 JH2 H13B H13B H 0 0 N N N 11.881 -3.490 4.072 6.396 2.608 -1.632 H13B JH2 36 JH2 H14 H14 H 0 1 N N N 15.540 1.400 5.856 -4.641 -0.885 -2.479 H14 JH2 37 JH2 H14A H14A H 0 0 N N N 14.880 0.465 7.241 -3.770 -2.275 -1.788 H14A JH2 38 JH2 H14B H14B H 0 0 N N N 15.210 2.222 7.419 -5.166 -1.583 -0.928 H14B JH2 39 JH2 H15 H15 H 0 1 N N N 17.824 -3.482 8.847 0.004 -1.766 2.748 H15 JH2 40 JH2 H15A H15A H 0 0 N N N 19.267 -2.691 8.125 1.130 -0.389 2.677 H15A JH2 41 JH2 H15B H15B H 0 0 N N N 17.955 -1.691 8.836 -0.475 -0.266 1.917 H15B JH2 42 JH2 H16 H16 H 0 1 N N N 14.260 -5.997 2.054 7.464 1.409 0.118 H16 JH2 43 JH2 H16A H16A H 0 0 N N N 14.776 -6.984 3.463 6.855 0.568 1.564 H16A JH2 44 JH2 H16B H16B H 0 0 N N N 13.036 -6.615 3.214 7.463 -0.370 0.179 H16B JH2 45 JH2 H17 H17 H 0 1 N N N 16.138 -0.081 13.093 -7.605 2.496 1.657 H17 JH2 46 JH2 H17A H17A H 0 0 N N N 15.226 1.274 12.346 -7.611 2.176 -0.094 H17A JH2 47 JH2 H17B H17B H 0 0 N N N 14.891 -0.419 11.846 -7.801 0.832 1.057 H17B JH2 48 # # 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 JH2 C1 O1 SING N N 1 JH2 C1 C2 SING N N 2 JH2 C1 O2 DOUB N N 3 JH2 O1 C17 SING N N 4 JH2 C2 C3 DOUB N E 5 JH2 C3 C4 SING N N 6 JH2 C3 C14 SING N N 7 JH2 O3 C10 SING N N 8 JH2 O3 C11 SING N N 9 JH2 C4 C5 SING N N 10 JH2 C5 C6 SING N N 11 JH2 C6 C7 DOUB N N 12 JH2 C7 C8 SING N N 13 JH2 C7 C15 SING N N 14 JH2 C8 C9 SING N N 15 JH2 C9 C10 SING N N 16 JH2 C10 C11 SING N E 17 JH2 C11 C12 SING N N 18 JH2 C11 C16 SING N N 19 JH2 C12 C13 SING N N 20 JH2 C2 H2 SING N N 21 JH2 C4 H4 SING N N 22 JH2 C4 H4A SING N N 23 JH2 C5 H5 SING N N 24 JH2 C5 H5A SING N N 25 JH2 C6 H6 SING N N 26 JH2 C8 H8 SING N N 27 JH2 C8 H8A SING N N 28 JH2 C9 H9 SING N N 29 JH2 C9 H9A SING N N 30 JH2 C10 H10 SING N N 31 JH2 C12 H12 SING N N 32 JH2 C12 H12A SING N N 33 JH2 C13 H13 SING N N 34 JH2 C13 H13A SING N N 35 JH2 C13 H13B SING N N 36 JH2 C14 H14 SING N N 37 JH2 C14 H14A SING N N 38 JH2 C14 H14B SING N N 39 JH2 C15 H15 SING N N 40 JH2 C15 H15A SING N N 41 JH2 C15 H15B SING N N 42 JH2 C16 H16 SING N N 43 JH2 C16 H16A SING N N 44 JH2 C16 H16B SING N N 45 JH2 C17 H17 SING N N 46 JH2 C17 H17A SING N N 47 JH2 C17 H17B SING N N 48 # # 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 JH2 SMILES ACDLabs 12.01 "O=C(OC)\C=C(/C)CC\C=C(/C)CCC1OC1(CC)C" JH2 SMILES_CANONICAL CACTVS 3.370 "CC[C@]1(C)O[C@@H]1CC/C(C)=C/CC/C(C)=C/C(=O)OC" JH2 SMILES CACTVS 3.370 "CC[C]1(C)O[CH]1CCC(C)=CCCC(C)=CC(=O)OC" JH2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC[C@]1([C@H](O1)CC/C(=C/CC/C(=C/C(=O)OC)/C)/C)C" JH2 SMILES "OpenEye OEToolkits" 1.7.0 "CCC1(C(O1)CCC(=CCCC(=CC(=O)OC)C)C)C" JH2 InChI InChI 1.03 "InChI=1S/C17H28O3/c1-6-17(4)15(20-17)11-10-13(2)8-7-9-14(3)12-16(18)19-5/h8,12,15H,6-7,9-11H2,1-5H3/b13-8+,14-12+/t15-,17+/m1/s1" JH2 InChIKey InChI 1.03 CPVQJXZBSGXTGJ-TZDLBHCHSA-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 JH2 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl (2E,6E)-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate" JH2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "methyl (2E,6E)-9-[(2R,3S)-3-ethyl-3-methyl-oxiran-2-yl]-3,7-dimethyl-nona-2,6-dienoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JH2 "Create component" 2010-10-26 PDBJ JH2 "Modify descriptor" 2011-06-04 RCSB JH2 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id JH2 _pdbx_chem_comp_synonyms.name "JH II, Juvenile hormone II" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##