data_3OL # _chem_comp.id 3OL _chem_comp.name "(3R)-oct-1-en-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H16 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-11-22 _chem_comp.pdbx_modified_date 2014-02-24 _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 128.212 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3OL _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 1HN2 _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 3OL C1 C1 C 0 1 N N N 28.399 19.582 20.721 3.807 -1.065 -0.390 C1 3OL 1 3OL C2 C2 C 0 1 N N N 28.047 18.071 20.616 2.958 -0.436 0.385 C2 3OL 2 3OL C3 C3 C 0 1 N N R 26.588 17.922 19.994 1.753 0.244 -0.212 C3 3OL 3 3OL O1 O1 O 0 1 N N N 26.256 16.705 19.296 1.796 1.641 0.089 O1 3OL 4 3OL C4 C4 C 0 1 N N N 25.834 19.318 19.737 0.480 -0.366 0.376 C4 3OL 5 3OL C5 C5 C 0 1 N N N 24.766 19.419 18.712 -0.743 0.236 -0.320 C5 3OL 6 3OL C6 C6 C 0 1 N N N 24.168 20.805 18.843 -2.016 -0.374 0.269 C6 3OL 7 3OL C7 C7 C 0 1 N N N 23.063 21.079 17.888 -3.239 0.228 -0.427 C7 3OL 8 3OL C8 C8 C 0 1 N N N 22.390 22.452 18.076 -4.512 -0.382 0.161 C8 3OL 9 3OL H11 H11 H 0 1 N N N 27.688 20.326 20.393 4.670 -1.552 0.038 H11 3OL 10 3OL H12 H12 H 0 1 N N N 29.354 19.887 21.122 3.640 -1.100 -1.457 H12 3OL 11 3OL H21 H21 H 0 1 N N N 28.688 17.255 20.916 3.123 -0.404 1.452 H21 3OL 12 3OL H31 H31 H 0 1 N N N 26.077 17.680 20.938 1.757 0.106 -1.293 H31 3OL 13 3OL HO1 HO1 H 0 1 N N N 25.361 16.754 18.981 1.796 1.839 1.036 HO1 3OL 14 3OL H41 H41 H 0 1 N N N 25.380 19.612 20.695 0.490 -1.445 0.224 H41 3OL 15 3OL H42 H42 H 0 1 N N N 26.608 20.048 19.458 0.433 -0.150 1.444 H42 3OL 16 3OL H51 H51 H 0 1 N N N 25.191 19.283 17.707 -0.753 1.316 -0.167 H51 3OL 17 3OL H52 H52 H 0 1 N N N 23.995 18.655 18.891 -0.696 0.020 -1.387 H52 3OL 18 3OL H61 H61 H 0 1 N N N 23.778 20.918 19.865 -2.006 -1.453 0.116 H61 3OL 19 3OL H62 H62 H 0 1 N N N 24.965 21.543 18.671 -2.063 -0.158 1.336 H62 3OL 20 3OL H71 H71 H 0 1 N N N 23.470 21.031 16.867 -3.249 1.307 -0.275 H71 3OL 21 3OL H72 H72 H 0 1 N N N 22.297 20.300 18.014 -3.192 0.012 -1.495 H72 3OL 22 3OL H81 H81 H 0 1 N N N 21.588 22.573 17.333 -5.383 0.047 -0.335 H81 3OL 23 3OL H82 H82 H 0 1 N N N 21.964 22.516 19.088 -4.503 -1.461 0.009 H82 3OL 24 3OL H83 H83 H 0 1 N N N 23.137 23.248 17.941 -4.559 -0.166 1.229 H83 3OL 25 # 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 3OL C1 C2 DOUB N N 1 3OL C1 H11 SING N N 2 3OL C1 H12 SING N N 3 3OL C2 C3 SING N N 4 3OL C2 H21 SING N N 5 3OL C3 O1 SING N N 6 3OL C3 C4 SING N N 7 3OL C3 H31 SING N N 8 3OL O1 HO1 SING N N 9 3OL C4 C5 SING N N 10 3OL C4 H41 SING N N 11 3OL C4 H42 SING N N 12 3OL C5 C6 SING N N 13 3OL C5 H51 SING N N 14 3OL C5 H52 SING N N 15 3OL C6 C7 SING N N 16 3OL C6 H61 SING N N 17 3OL C6 H62 SING N N 18 3OL C7 C8 SING N N 19 3OL C7 H71 SING N N 20 3OL C7 H72 SING N N 21 3OL C8 H81 SING N N 22 3OL C8 H82 SING N N 23 3OL C8 H83 SING N N 24 # 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 3OL SMILES ACDLabs 12.01 "OC(/C=C)CCCCC" 3OL InChI InChI 1.03 "InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m0/s1" 3OL InChIKey InChI 1.03 VSMOENVRRABVKN-QMMMGPOBSA-N 3OL SMILES_CANONICAL CACTVS 3.370 "CCCCC[C@@H](O)C=C" 3OL SMILES CACTVS 3.370 "CCCCC[CH](O)C=C" 3OL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCC[C@H](C=C)O" 3OL SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCC(C=C)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 3OL "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-oct-1-en-3-ol" 3OL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3R)-oct-1-en-3-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 3OL "Create component" 2000-11-22 RCSB 3OL "Modify descriptor" 2011-06-04 RCSB 3OL "Modify name" 2014-02-24 RCSB #