data_HNB
# 
_chem_comp.id                                    HNB 
_chem_comp.name                                  (2S,5R)-5-pentyltetrahydrofuran-2-ol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H18 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-10-07 
_chem_comp.pdbx_modified_date                    2008-10-31 
_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                        158.238 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HNB 
_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        2K8T 
_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 
HNB C1  C1  C 0 1 N N S -1.690 -8.446  14.316 -2.830 0.609  -0.500 C1  HNB 1  
HNB C2  C2  C 0 1 N N N -2.095 -7.933  15.690 -3.314 -0.780 -0.040 C2  HNB 2  
HNB C3  C3  C 0 1 N N N -2.989 -6.758  15.345 -2.009 -1.586 0.172  C3  HNB 3  
HNB C4  C4  C 0 1 N N R -3.670 -7.325  14.079 -0.957 -0.461 0.344  C4  HNB 4  
HNB C5  C5  C 0 1 N N N -4.418 -6.316  13.187 0.438  -0.967 -0.027 C5  HNB 5  
HNB C6  C6  C 0 1 N N N -5.219 -6.953  12.039 1.471  0.122  0.270  C6  HNB 6  
HNB C7  C7  C 0 1 N N N -6.602 -7.505  12.433 2.867  -0.385 -0.101 C7  HNB 7  
HNB C8  C8  C 0 1 N N N -7.635 -6.400  12.709 3.900  0.704  0.196  C8  HNB 8  
HNB C9  C9  C 0 1 N N N -9.016 -7.003  12.971 5.295  0.198  -0.175 C9  HNB 9  
HNB O4  O4  O 0 1 N N N -2.639 -8.005  13.371 -1.396 0.555  -0.584 O4  HNB 10 
HNB O1  O1  O 0 1 N N N -1.871 -9.827  14.210 -3.224 1.601  0.450  O1  HNB 11 
HNB H3  H3  H 0 1 N N N -3.704 -6.512  16.144 -2.073 -2.199 1.071  H3  HNB 12 
HNB H4  H4  H 0 1 N N N -4.493 -7.985  14.391 -0.967 -0.078 1.365  H4  HNB 13 
HNB H1  H1  H 0 1 N N N -0.652 -8.117  14.164 -3.250 0.842  -1.478 H1  HNB 14 
HNB HO1 HO1 H 0 1 N N N -1.912 -10.072 13.293 -2.949 2.498  0.219  HO1 HNB 15 
HNB H12 H12 H 0 1 N N N -1.239 -7.660  16.325 -3.871 -0.700 0.894  H12 HNB 16 
HNB H22 H22 H 0 1 N N N -2.628 -8.698  16.274 -3.928 -1.244 -0.811 H22 HNB 17 
HNB H15 H15 H 0 1 N N N -3.653 -5.677  12.722 0.669  -1.857 0.559  H15 HNB 18 
HNB H25 H25 H 0 1 N N N -5.124 -5.762  13.823 0.465  -1.214 -1.088 H25 HNB 19 
HNB H16 H16 H 0 1 N N N -4.630 -7.815  11.692 1.240  1.011  -0.316 H16 HNB 20 
HNB H26 H26 H 0 1 N N N -5.375 -6.179  11.273 1.444  0.369  1.331  H26 HNB 21 
HNB H17 H17 H 0 1 N N N -6.476 -8.079  13.363 3.098  -1.274 0.485  H17 HNB 22 
HNB H27 H27 H 0 1 N N N -6.974 -8.127  11.605 2.894  -0.632 -1.162 H27 HNB 23 
HNB H18 H18 H 0 1 N N N -7.320 -5.827  13.593 3.669  1.594  -0.390 H18 HNB 24 
HNB H28 H28 H 0 1 N N N -7.696 -5.745  11.828 3.873  0.951  1.257  H28 HNB 25 
HNB H19 H19 H 0 1 N N N -9.791 -6.322  12.590 6.031  0.974  0.037  H19 HNB 26 
HNB H29 H29 H 0 1 N N N -9.095 -7.973  12.458 5.527  -0.692 0.411  H29 HNB 27 
HNB H39 H39 H 0 1 N N N -9.154 -7.148  14.053 5.322  -0.049 -1.236 H39 HNB 28 
HNB H3A H3A H 0 1 N N N -2.467 -5.800  15.204 -1.785 -2.199 -0.700 H3A HNB 29 
# 
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 
HNB O4  C1  SING N N 1  
HNB H1  C1  SING N N 2  
HNB O1  C1  SING N N 3  
HNB C1  C2  SING N N 4  
HNB C3  C2  SING N N 5  
HNB C2  H22 SING N N 6  
HNB C2  H12 SING N N 7  
HNB C4  C3  SING N N 8  
HNB C3  H3  SING N N 9  
HNB C3  H3A SING N N 10 
HNB C5  C4  SING N N 11 
HNB O4  C4  SING N N 12 
HNB C4  H4  SING N N 13 
HNB C6  C5  SING N N 14 
HNB H25 C5  SING N N 15 
HNB C5  H15 SING N N 16 
HNB H26 C6  SING N N 17 
HNB H16 C6  SING N N 18 
HNB C6  C7  SING N N 19 
HNB H27 C7  SING N N 20 
HNB C7  C8  SING N N 21 
HNB C7  H17 SING N N 22 
HNB H18 C8  SING N N 23 
HNB C8  C9  SING N N 24 
HNB C8  H28 SING N N 25 
HNB H39 C9  SING N N 26 
HNB C9  H19 SING N N 27 
HNB C9  H29 SING N N 28 
HNB HO1 O1  SING N N 29 
# 
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 
HNB SMILES           ACDLabs              10.04 OC1OC(CCCCC)CC1                                                          
HNB InChI            InChI                1.02b InChI=1/C9H18O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8-10H,2-7H2,1H3/t8-,9+/m1/s1 
HNB InChIKey         InChI                1.02b FAPYUVKMJWJMEH-BDAKNGLRBP                                                
HNB SMILES_CANONICAL CACTVS               3.341 CCCCC[C@@H]1CC[C@@H](O)O1                                                
HNB SMILES           CACTVS               3.341 CCCCC[CH]1CC[CH](O)O1                                                    
HNB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCC[C@@H]1CC[C@H](O1)O                                                 
HNB SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCC1CCC(O1)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 
HNB "SYSTEMATIC NAME" ACDLabs              10.04 (2S,5R)-5-pentyltetrahydrofuran-2-ol 
HNB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,5R)-5-pentyloxolan-2-ol          
# 
