data_DHM # _chem_comp.id DHM _chem_comp.name 2,6-DIMETHYL-7-OCTEN-2-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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-03-13 _chem_comp.pdbx_modified_date 2011-06-04 _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 DHM _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1E00 _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 DHM C7 C7 C 0 1 N N N 15.711 3.105 25.102 -0.930 0.364 -4.533 C7 DHM 1 DHM C6 C6 C 0 1 N N N 14.756 4.127 25.421 -0.302 -0.387 -3.663 C6 DHM 2 DHM C5 C5 C 0 1 N N R 13.322 3.876 25.038 0.205 0.212 -2.377 C5 DHM 3 DHM C4 C4 C 0 1 N N N 13.019 4.400 23.636 -0.451 -0.495 -1.190 C4 DHM 4 DHM C3 C3 C 0 1 N N N 11.922 5.419 23.642 0.063 0.113 0.114 C3 DHM 5 DHM C2 C2 C 0 1 N N N 12.055 6.434 22.509 -0.592 -0.594 1.301 C2 DHM 6 DHM C1 C1 C 0 1 N N N 10.873 6.426 21.589 -0.077 0.014 2.607 C1 DHM 7 DHM C8 C8 C 0 1 N N N 9.795 5.607 22.233 -0.734 -0.693 3.794 C8 DHM 8 DHM C9 C9 C 0 1 N N N 11.284 5.698 20.342 1.440 -0.158 2.686 C9 DHM 9 DHM C10 C10 C 0 1 N N N 13.143 2.384 25.051 1.723 0.039 -2.298 C10 DHM 10 DHM O1 O1 O 0 1 N N N 10.341 7.775 21.214 -0.400 1.405 2.644 O1 DHM 11 DHM H72 2H7 H 0 1 N N N 15.632 2.119 24.612 -1.084 1.413 -4.329 H72 DHM 12 DHM H71 1H7 H 0 1 N N N 16.761 3.288 25.382 -1.294 -0.065 -5.455 H71 DHM 13 DHM H61 1H6 H 0 1 N N N 15.101 5.044 25.926 -0.148 -1.436 -3.868 H61 DHM 14 DHM H5 H5 H 0 1 N N N 12.636 4.397 25.745 -0.041 1.273 -2.349 H5 DHM 15 DHM H42 2H4 H 0 1 N N N 13.937 4.798 23.145 -1.533 -0.372 -1.247 H42 DHM 16 DHM H41 1H4 H 0 1 N N N 12.791 3.565 22.932 -0.204 -1.556 -1.219 H41 DHM 17 DHM H32 2H3 H 0 1 N N N 10.920 4.929 23.624 1.145 -0.009 0.171 H32 DHM 18 DHM H31 1H3 H 0 1 N N N 11.855 5.929 24.631 -0.182 1.174 0.142 H31 DHM 19 DHM H22 2H2 H 0 1 N N N 12.245 7.457 22.907 -1.674 -0.471 1.245 H22 DHM 20 DHM H21 1H2 H 0 1 N N N 13.004 6.282 21.943 -0.346 -1.655 1.273 H21 DHM 21 DHM H83 3H8 H 0 1 N N N 8.915 5.601 21.548 -0.366 -0.259 4.724 H83 DHM 22 DHM H82 2H8 H 0 1 N N N 10.136 4.581 22.507 -1.815 -0.570 3.737 H82 DHM 23 DHM H81 1H8 H 0 1 N N N 9.540 5.958 23.260 -0.487 -1.754 3.765 H81 DHM 24 DHM H93 3H9 H 0 1 N N N 10.404 5.692 19.657 1.687 -1.220 2.658 H93 DHM 25 DHM H92 2H9 H 0 1 N N N 12.200 6.123 19.870 1.908 0.345 1.840 H92 DHM 26 DHM H91 1H9 H 0 1 N N N 11.686 4.677 20.544 1.807 0.275 3.616 H91 DHM 27 DHM H103 3H10 H 0 0 N N N 12.080 2.198 24.767 1.969 -1.022 -2.326 H103 DHM 28 DHM H102 2H10 H 0 0 N N N 13.875 1.842 24.408 2.191 0.543 -3.144 H102 DHM 29 DHM H101 1H10 H 0 0 N N N 13.434 1.909 26.017 2.090 0.473 -1.368 H101 DHM 30 DHM H1 H1 H 0 1 N N N 9.591 7.769 20.630 -1.364 1.470 2.592 H1 DHM 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 DHM C7 C6 DOUB N N 1 DHM C7 H72 SING N N 2 DHM C7 H71 SING N N 3 DHM C6 C5 SING N N 4 DHM C6 H61 SING N N 5 DHM C5 C4 SING N N 6 DHM C5 C10 SING N N 7 DHM C5 H5 SING N N 8 DHM C4 C3 SING N N 9 DHM C4 H42 SING N N 10 DHM C4 H41 SING N N 11 DHM C3 C2 SING N N 12 DHM C3 H32 SING N N 13 DHM C3 H31 SING N N 14 DHM C2 C1 SING N N 15 DHM C2 H22 SING N N 16 DHM C2 H21 SING N N 17 DHM C1 C8 SING N N 18 DHM C1 C9 SING N N 19 DHM C1 O1 SING N N 20 DHM C8 H83 SING N N 21 DHM C8 H82 SING N N 22 DHM C8 H81 SING N N 23 DHM C9 H93 SING N N 24 DHM C9 H92 SING N N 25 DHM C9 H91 SING N N 26 DHM C10 H103 SING N N 27 DHM C10 H102 SING N N 28 DHM C10 H101 SING N N 29 DHM O1 H1 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 DHM SMILES ACDLabs 10.04 "OC(C)(C)CCCC(\C=C)C" DHM SMILES_CANONICAL CACTVS 3.341 "C[C@H](CCCC(C)(C)O)C=C" DHM SMILES CACTVS 3.341 "C[CH](CCCC(C)(C)O)C=C" DHM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](CCCC(C)(C)O)C=C" DHM SMILES "OpenEye OEToolkits" 1.5.0 "CC(CCCC(C)(C)O)C=C" DHM InChI InChI 1.03 "InChI=1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3/t9-/m0/s1" DHM InChIKey InChI 1.03 XSNQECSCDATQEL-VIFPVBQESA-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 DHM "SYSTEMATIC NAME" ACDLabs 10.04 "(6R)-2,6-dimethyloct-7-en-2-ol" DHM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(6R)-2,6-dimethyloct-7-en-2-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DHM "Create component" 2000-03-13 EBI DHM "Modify descriptor" 2011-06-04 RCSB #