data_ODM # _chem_comp.id ODM _chem_comp.name "(3R)-3,7-dimethyloct-6-en-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H20 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms citronellol _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-21 _chem_comp.pdbx_modified_date 2020-06-19 _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 156.265 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ODM _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 6PEL _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 ODM CAA C1 C 0 1 N N N 5.978 52.341 33.069 -3.365 1.387 0.256 CAA ODM 1 ODM CAB C2 C 0 1 N N N 6.742 51.026 33.019 -3.432 -0.109 0.084 CAB ODM 2 ODM CAE C3 C 0 1 N N N 8.276 51.001 33.095 -4.689 -0.854 0.451 CAE ODM 3 ODM CAC C4 C 0 1 N N N 6.042 49.879 32.996 -2.397 -0.761 -0.386 CAC ODM 4 ODM CAF C5 C 0 1 N N N 6.881 48.605 33.060 -1.140 -0.015 -0.754 CAF ODM 5 ODM CAG C6 C 0 1 N N N 6.017 47.471 33.621 0.049 -0.621 -0.005 CAG ODM 6 ODM CAH C7 C 0 1 N N R 6.922 46.369 34.181 1.325 0.136 -0.379 CAH ODM 7 ODM CAD C8 C 0 1 N N N 6.326 45.797 35.464 1.226 1.580 0.118 CAD ODM 8 ODM CAI C9 C 0 1 N N N 7.059 45.239 33.160 2.531 -0.545 0.272 CAI ODM 9 ODM CAJ C10 C 0 1 N N N 8.151 44.269 33.617 3.817 0.135 -0.201 CAJ ODM 10 ODM OAK O1 O 0 1 N N N 8.371 43.294 32.603 4.944 -0.502 0.407 OAK ODM 11 ODM H1 H1 H 0 1 N N N 6.690 53.179 33.083 -4.312 1.749 0.656 H1 ODM 12 ODM H2 H2 H 0 1 N N N 5.332 52.424 32.183 -2.559 1.637 0.947 H2 ODM 13 ODM H3 H3 H 0 1 N N N 5.359 52.371 33.978 -3.174 1.856 -0.709 H3 ODM 14 ODM H4 H4 H 0 1 N N N 8.660 52.032 33.104 -5.346 -0.907 -0.416 H4 ODM 15 ODM H5 H5 H 0 1 N N N 8.589 50.486 34.015 -4.432 -1.863 0.775 H5 ODM 16 ODM H6 H6 H 0 1 N N N 8.678 50.467 32.221 -5.197 -0.331 1.261 H6 ODM 17 ODM H7 H7 H 0 1 N N N 4.964 49.860 32.937 -2.445 -1.833 -0.510 H7 ODM 18 ODM H8 H8 H 0 1 N N N 7.228 48.340 32.050 -0.972 -0.095 -1.828 H8 ODM 19 ODM H9 H9 H 0 1 N N N 7.749 48.767 33.716 -1.247 1.034 -0.480 H9 ODM 20 ODM H10 H10 H 0 1 N N N 5.375 47.862 34.424 -0.119 -0.541 1.069 H10 ODM 21 ODM H11 H11 H 0 1 N N N 5.389 47.057 32.818 0.155 -1.670 -0.280 H11 ODM 22 ODM H12 H12 H 0 1 N N N 7.916 46.789 34.396 1.446 0.132 -1.462 H12 ODM 23 ODM H13 H13 H 0 1 N N N 6.221 46.599 36.210 1.105 1.584 1.202 H13 ODM 24 ODM H14 H14 H 0 1 N N N 5.337 45.365 35.248 2.135 2.119 -0.148 H14 ODM 25 ODM H15 H15 H 0 1 N N N 6.990 45.014 35.859 0.367 2.065 -0.345 H15 ODM 26 ODM H16 H16 H 0 1 N N N 7.329 45.660 32.181 2.454 -0.463 1.356 H16 ODM 27 ODM H17 H17 H 0 1 N N N 6.103 44.702 33.077 2.551 -1.597 -0.012 H17 ODM 28 ODM H18 H18 H 0 1 N N N 7.834 43.769 34.544 3.895 0.052 -1.285 H18 ODM 29 ODM H19 H19 H 0 1 N N N 9.082 44.825 33.800 3.798 1.187 0.083 H19 ODM 30 ODM H20 H20 H 0 1 N N N 9.049 42.691 32.885 5.795 -0.121 0.151 H20 ODM 31 # # 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 ODM OAK CAJ SING N N 1 ODM CAC CAB DOUB N N 2 ODM CAC CAF SING N N 3 ODM CAB CAA SING N N 4 ODM CAB CAE SING N N 5 ODM CAF CAG SING N N 6 ODM CAI CAJ SING N N 7 ODM CAI CAH SING N N 8 ODM CAG CAH SING N N 9 ODM CAH CAD SING N N 10 ODM CAA H1 SING N N 11 ODM CAA H2 SING N N 12 ODM CAA H3 SING N N 13 ODM CAE H4 SING N N 14 ODM CAE H5 SING N N 15 ODM CAE H6 SING N N 16 ODM CAC H7 SING N N 17 ODM CAF H8 SING N N 18 ODM CAF H9 SING N N 19 ODM CAG H10 SING N N 20 ODM CAG H11 SING N N 21 ODM CAH H12 SING N N 22 ODM CAD H13 SING N N 23 ODM CAD H14 SING N N 24 ODM CAD H15 SING N N 25 ODM CAI H16 SING N N 26 ODM CAI H17 SING N N 27 ODM CAJ H18 SING N N 28 ODM CAJ H19 SING N N 29 ODM OAK H20 SING N N 30 # # 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 ODM SMILES ACDLabs 12.01 "C/C(C)=C/CCC(C)CCO" ODM InChI InChI 1.03 "InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1" ODM InChIKey InChI 1.03 QMVPMAAFGQKVCJ-SNVBAGLBSA-N ODM SMILES_CANONICAL CACTVS 3.385 "C[C@@H](CCO)CCC=C(C)C" ODM SMILES CACTVS 3.385 "C[CH](CCO)CCC=C(C)C" ODM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](CCC=C(C)C)CCO" ODM SMILES "OpenEye OEToolkits" 2.0.7 "CC(CCC=C(C)C)CCO" # # 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 ODM "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-3,7-dimethyloct-6-en-1-ol" ODM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{R})-3,7-dimethyloct-6-en-1-ol" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ODM _pdbx_chem_comp_synonyms.name citronellol _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ODM "Create component" 2019-06-21 RCSB ODM "Modify synonyms" 2020-06-05 PDBE ODM "Initial release" 2020-06-24 RCSB ##