data_JH3 # _chem_comp.id JH3 _chem_comp.name "methyl (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H26 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "JH III; juvenile hormone III" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-07 _chem_comp.pdbx_modified_date 2021-03-13 _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 266.376 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JH3 _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 2RQF _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 JH3 C1 C1 C 0 1 N N N 0.237 10.926 4.904 5.069 0.641 0.125 C1 JH3 1 JH3 O2 O2 O 0 1 N N N 1.371 11.105 4.444 5.771 -0.137 0.740 O2 JH3 2 JH3 O1 O1 O 0 1 N N N -0.342 9.689 5.151 5.630 1.650 -0.571 O1 JH3 3 JH3 CM CM C 0 1 N N N 0.428 8.505 4.850 7.078 1.745 -0.542 CM JH3 4 JH3 C2 C2 C 0 1 N N N -0.716 12.049 5.282 3.608 0.479 0.136 C2 JH3 5 JH3 C3 C3 C 0 1 N N N -0.885 12.668 6.467 3.062 -0.594 0.703 C3 JH3 6 JH3 "C3'" "C3'" C 0 1 N N N -0.083 12.340 7.717 3.939 -1.723 1.179 "C3'" JH3 7 JH3 C4 C4 C 0 1 N N N -1.911 13.792 6.600 1.567 -0.680 0.868 C4 JH3 8 JH3 C5 C5 C 0 1 N N N -1.731 14.890 5.529 0.967 -1.449 -0.311 C5 JH3 9 JH3 C6 C6 C 0 1 N N N -0.331 15.480 5.542 -0.529 -1.535 -0.146 C6 JH3 10 JH3 C7 C7 C 0 1 N N N 0.670 15.255 4.671 -1.319 -1.026 -1.058 C7 JH3 11 JH3 "C7'" "C7'" C 0 1 N N N 0.523 14.356 3.452 -0.738 -0.239 -2.204 "C7'" JH3 12 JH3 C8 C8 C 0 1 N N N 2.014 15.958 4.849 -2.809 -1.229 -0.962 C8 JH3 13 JH3 C9 C9 C 0 1 N N N 3.181 14.973 5.069 -3.444 -0.025 -0.264 C9 JH3 14 JH3 CA CA C 0 1 N N R 4.489 15.465 4.415 -4.957 -0.231 -0.167 CA JH3 15 JH3 O3 O3 O 0 1 N N N 5.038 14.491 3.489 -5.532 -0.335 1.137 O3 JH3 16 JH3 CB CB C 0 1 N N N 4.636 15.773 2.946 -5.791 0.892 0.452 CB JH3 17 JH3 "CB'" "CB'" C 0 1 N N N 5.852 16.604 2.507 -7.201 1.119 -0.097 "CB'" JH3 18 JH3 CC CC C 0 1 N N N 3.476 15.631 1.943 -5.055 2.145 0.932 CC JH3 19 JH3 HM HM H 0 1 N N N 0.624 8.459 3.769 7.398 2.598 -1.141 HM JH3 20 JH3 HMA HMA H 0 1 N N N 1.383 8.541 5.394 7.413 1.879 0.487 HMA JH3 21 JH3 HMB HMB H 0 1 N N N -0.137 7.613 5.158 7.511 0.832 -0.949 HMB JH3 22 JH3 H2 H2 H 0 1 N N N -1.351 12.403 4.483 2.978 1.231 -0.316 H2 JH3 23 JH3 "H3'" "H3'" H 0 1 N N N 0.983 12.261 7.459 4.311 -1.497 2.179 "H3'" JH3 24 JH3 "H3'A" "H3'A" H 0 0 N N N -0.222 13.138 8.461 3.360 -2.646 1.207 "H3'A" JH3 25 JH3 "H3'B" "H3'B" H 0 0 N N N -0.431 11.384 8.135 4.780 -1.843 0.497 "H3'B" JH3 26 JH3 H4 H4 H 0 1 N N N -2.917 13.360 6.490 1.333 -1.200 1.797 H4 JH3 27 JH3 H4A H4A H 0 1 N N N -1.770 14.259 7.586 1.146 0.325 0.899 H4A JH3 28 JH3 H5 H5 H 0 1 N N N -1.916 14.448 4.539 1.200 -0.929 -1.240 H5 JH3 29 JH3 H5A H5A H 0 1 N N N -2.442 15.699 5.750 1.387 -2.454 -0.341 H5A JH3 30 JH3 H6 H6 H 0 1 N N N -0.112 16.164 6.349 -0.949 -2.016 0.725 H6 JH3 31 JH3 "H7'" "H7'" H 0 1 N N N 0.488 14.974 2.542 -0.436 -0.922 -2.998 "H7'" JH3 32 JH3 "H7'A" "H7'A" H 0 0 N N N 1.382 13.671 3.396 -1.488 0.454 -2.586 "H7'A" JH3 33 JH3 "H7'B" "H7'B" H 0 0 N N N -0.407 13.774 3.536 0.131 0.321 -1.857 "H7'B" JH3 34 JH3 H8 H8 H 0 1 N N N 2.221 16.544 3.941 -3.227 -1.331 -1.964 H8 JH3 35 JH3 H8A H8A H 0 1 N N N 1.941 16.593 5.745 -3.017 -2.133 -0.389 H8A JH3 36 JH3 H9 H9 H 0 1 N N N 3.349 14.865 6.151 -3.026 0.076 0.737 H9 JH3 37 JH3 H9A H9A H 0 1 N N N 2.908 14.014 4.604 -3.236 0.878 -0.838 H9A JH3 38 JH3 HA HA H 0 1 N N N 4.767 16.052 5.303 -5.407 -0.816 -0.969 HA JH3 39 JH3 "HB'" "HB'" H 0 1 N N N 5.790 16.803 1.427 -7.794 0.215 0.040 "HB'" JH3 40 JH3 "HB'A" "HB'A" H 0 0 N N N 5.861 17.558 3.055 -7.670 1.946 0.437 "HB'A" JH3 41 JH3 "HB'B" "HB'B" H 0 0 N N N 6.775 16.046 2.725 -7.143 1.359 -1.158 "HB'B" JH3 42 JH3 HC HC H 0 1 N N N 2.521 15.597 2.488 -4.536 2.606 0.092 HC JH3 43 JH3 HCA HCA H 0 1 N N N 3.476 16.492 1.258 -5.774 2.852 1.347 HCA JH3 44 JH3 HCB HCB H 0 1 N N N 3.602 14.703 1.366 -4.332 1.870 1.700 HCB JH3 45 # # 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 JH3 C1 O2 DOUB N N 1 JH3 C1 O1 SING N N 2 JH3 C1 C2 SING N N 3 JH3 O1 CM SING N N 4 JH3 CM HM SING N N 5 JH3 CM HMA SING N N 6 JH3 CM HMB SING N N 7 JH3 C2 C3 DOUB N E 8 JH3 C2 H2 SING N N 9 JH3 C3 "C3'" SING N N 10 JH3 C3 C4 SING N N 11 JH3 "C3'" "H3'" SING N N 12 JH3 "C3'" "H3'A" SING N N 13 JH3 "C3'" "H3'B" SING N N 14 JH3 C4 C5 SING N N 15 JH3 C4 H4 SING N N 16 JH3 C4 H4A SING N N 17 JH3 C5 C6 SING N N 18 JH3 C5 H5 SING N N 19 JH3 C5 H5A SING N N 20 JH3 C6 C7 DOUB N E 21 JH3 C6 H6 SING N N 22 JH3 C7 "C7'" SING N N 23 JH3 C7 C8 SING N N 24 JH3 "C7'" "H7'" SING N N 25 JH3 "C7'" "H7'A" SING N N 26 JH3 "C7'" "H7'B" SING N N 27 JH3 C8 C9 SING N N 28 JH3 C8 H8 SING N N 29 JH3 C8 H8A SING N N 30 JH3 C9 CA SING N N 31 JH3 C9 H9 SING N N 32 JH3 C9 H9A SING N N 33 JH3 CA O3 SING N N 34 JH3 CA CB SING N N 35 JH3 CA HA SING N N 36 JH3 O3 CB SING N N 37 JH3 CB "CB'" SING N N 38 JH3 CB CC SING N N 39 JH3 "CB'" "HB'" SING N N 40 JH3 "CB'" "HB'A" SING N N 41 JH3 "CB'" "HB'B" SING N N 42 JH3 CC HC SING N N 43 JH3 CC HCA SING N N 44 JH3 CC HCB SING N N 45 # # 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 JH3 SMILES ACDLabs 10.04 "O=C(OC)\C=C(\CC/C=C(/CCC1OC1(C)C)C)C" JH3 SMILES_CANONICAL CACTVS 3.341 "COC(=O)\C=C(/C)CC\C=C(/C)CC[C@H]1OC1(C)C" JH3 SMILES CACTVS 3.341 "COC(=O)C=C(C)CCC=C(C)CC[CH]1OC1(C)C" JH3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C/C(=C\CC/C(=C/C(=O)OC)/C)/CC[C@@H]1C(O1)(C)C" JH3 SMILES "OpenEye OEToolkits" 1.5.0 "CC(=CCCC(=CC(=O)OC)C)CCC1C(O1)(C)C" JH3 InChI InChI 1.03 "InChI=1S/C16H26O3/c1-12(9-10-14-16(3,4)19-14)7-6-8-13(2)11-15(17)18-5/h7,11,14H,6,8-10H2,1-5H3/b12-7+,13-11+/t14-/m1/s1" JH3 InChIKey InChI 1.03 QVJMXSGZTCGLHZ-HONBPKQLSA-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 JH3 "SYSTEMATIC NAME" ACDLabs 10.04 "methyl (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate" JH3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl (2E,6E)-9-[(2R)-3,3-dimethyloxiran-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 JH3 "Create component" 2009-05-07 PDBJ JH3 "Modify descriptor" 2011-06-04 RCSB JH3 "Modify synonyms" 2021-03-13 RCSB # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 JH3 "JH III" PDB ? 2 JH3 "juvenile hormone III" PDB ? ##