data_3OL
# 
_chem_comp.id                                    3OL 
_chem_comp.name                                  1-OCTEN-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                    2008-10-14 
_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        ? 
_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 -1.009 0.377  -3.846 C1  3OL 1  
3OL C2  C2  C 0 1 N N N 28.047 18.071 20.616 -0.423 -0.390 -2.962 C2  3OL 2  
3OL C3  C3  C 0 1 N N R 26.588 17.922 19.994 0.239  0.221  -1.754 C3  3OL 3  
3OL O1  O1  O 0 1 N N N 26.256 16.705 19.296 1.628  -0.115 -1.751 O1  3OL 4  
3OL C4  C4  C 0 1 N N N 25.834 19.318 19.737 -0.419 -0.317 -0.483 C4  3OL 5  
3OL C5  C5  C 0 1 N N N 24.766 19.419 18.712 0.253  0.303  0.742  C5  3OL 6  
3OL C6  C6  C 0 1 N N N 24.168 20.805 18.843 -0.405 -0.236 2.013  C6  3OL 7  
3OL C7  C7  C 0 1 N N N 23.063 21.079 17.888 0.267  0.385  3.239  C7  3OL 8  
3OL C8  C8  C 0 1 N N N 22.390 22.452 18.076 -0.390 -0.154 4.510  C8  3OL 9  
3OL H11 1H1 H 0 1 N N N 27.941 20.560 20.494 -1.484 -0.061 -4.712 H11 3OL 10 
3OL H12 2H1 H 0 1 N N N 29.409 19.685 21.151 -1.018 1.448  -3.710 H12 3OL 11 
3OL H21 1H2 H 0 1 N N N 28.714 17.249 20.927 -0.414 -1.461 -3.098 H21 3OL 12 
3OL H31 1H3 H 0 1 N N N 25.905 17.550 20.793 0.128  1.305  -1.789 H31 3OL 13 
3OL HO1 HO1 H 0 1 N N N 25.385 16.616 18.925 1.681  -1.080 -1.720 HO1 3OL 14 
3OL H41 1H4 H 0 1 N N N 25.420 19.676 20.708 -0.308 -1.401 -0.448 H41 3OL 15 
3OL H42 2H4 H 0 1 N N N 26.602 20.095 19.518 -1.478 -0.060 -0.486 H42 3OL 16 
3OL H51 1H5 H 0 1 N N N 25.122 19.188 17.680 0.142  1.387  0.707  H51 3OL 17 
3OL H52 2H5 H 0 1 N N N 24.008 18.604 18.783 1.312  0.046  0.744  H52 3OL 18 
3OL H61 1H6 H 0 1 N N N 23.834 20.990 19.890 -0.294 -1.319 2.048  H61 3OL 19 
3OL H62 2H6 H 0 1 N N N 24.961 21.583 18.757 -1.464 0.021  2.011  H62 3OL 20 
3OL H71 1H7 H 0 1 N N N 23.416 20.959 16.837 0.156  1.469  3.204  H71 3OL 21 
3OL H72 2H7 H 0 1 N N N 22.303 20.263 17.926 1.326  0.128  3.241  H72 3OL 22 
3OL H81 1H8 H 0 1 N N N 21.560 22.657 17.359 0.088  0.288  5.383  H81 3OL 23 
3OL H82 2H8 H 0 1 N N N 22.036 22.572 19.126 -1.450 0.102  4.508  H82 3OL 24 
3OL H83 3H8 H 0 1 N N N 23.149 23.267 18.037 -0.280 -1.238 4.545  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              10.04 OC(\C=C)CCCCC                                                     
3OL InChI            InChI                1.02b InChI=1/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m0/s1 
3OL InChIKey         InChI                1.02b VSMOENVRRABVKN-QMMMGPOBBS                                         
3OL SMILES_CANONICAL CACTVS               3.341 CCCCC[C@@H](O)C=C                                                 
3OL SMILES           CACTVS               3.341 CCCCC[CH](O)C=C                                                   
3OL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCC[C@H](C=C)O                                                  
3OL SMILES           "OpenEye OEToolkits" 1.5.0 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              10.04 (3R)-oct-1-en-3-ol 
3OL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3R)-oct-1-en-3-ol 
# 
