data_5HD
# 
_chem_comp.id                                    5HD 
_chem_comp.name                                  5-(2-hydroxyethyl)nonane-1,9-diol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H24 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-07-24 
_chem_comp.pdbx_modified_date                    2008-11-21 
_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                        204.306 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5HD 
_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        3DWB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
5HD C1   C1   C 0 1 N N N 72.210 18.099 52.759 -2.080 -0.613 0.199  C1   5HD 1  
5HD C2   C2   C 0 1 N N N 73.610 18.229 53.355 -3.547 -0.681 -0.233 C2   5HD 2  
5HD C3   C3   C 0 1 N N N 74.161 16.890 53.821 -4.192 -1.941 0.348  C3   5HD 3  
5HD O14  O14  O 0 1 N N N 65.322 18.966 49.525 5.281  -2.477 -0.123 O14  5HD 4  
5HD C13  C13  C 0 1 N N N 66.300 17.929 49.481 4.483  -1.398 0.369  C13  5HD 5  
5HD C12  C12  C 0 1 N N N 67.431 18.311 50.410 3.092  -1.463 -0.265 C12  5HD 6  
5HD C11  C11  C 0 1 N N N 68.382 17.145 50.677 2.237  -0.308 0.262  C11  5HD 7  
5HD C10  C10  C 0 1 N N N 69.716 17.660 51.221 0.846  -0.373 -0.372 C10  5HD 8  
5HD C6   C6   C 0 1 N N N 70.967 16.859 50.832 -0.008 0.782  0.154  C6   5HD 9  
5HD C7   C7   C 0 1 N N N 70.970 16.543 49.325 0.588  2.112  -0.312 C7   5HD 10 
5HD C8   C8   C 0 1 N N N 72.345 16.283 48.734 -0.183 3.268  0.327  C8   5HD 11 
5HD O9   O9   O 0 1 N N N 72.231 16.250 47.313 0.448  4.505  -0.011 O9   5HD 12 
5HD C5   C5   C 0 1 N N N 72.228 17.650 51.288 -1.435 0.646  -0.382 C5   5HD 13 
5HD O4   O4   O 0 1 N N N 75.596 16.895 53.822 -5.561 -2.003 -0.055 O4   5HD 14 
5HD H1   H1   H 0 1 N N N 71.716 19.080 52.816 -2.023 -0.582 1.287  H1   5HD 15 
5HD H1A  H1A  H 0 1 N N N 71.673 17.331 53.335 -1.553 -1.494 -0.168 H1A  5HD 16 
5HD H2   H2   H 0 1 N N N 74.282 18.636 52.586 -4.074 0.200  0.134  H2   5HD 17 
5HD H2A  H2A  H 0 1 N N N 73.547 18.893 54.229 -3.604 -0.712 -1.321 H2A  5HD 18 
5HD H3   H3   H 0 1 N N N 73.804 16.693 54.843 -3.664 -2.821 -0.019 H3   5HD 19 
5HD H3A  H3A  H 0 1 N N N 73.814 16.108 53.130 -4.135 -1.910 1.436  H3A  5HD 20 
5HD HO14 HO14 H 0 0 N N N 65.105 19.159 50.429 6.178  -2.498 0.237  HO14 5HD 21 
5HD H13  H13  H 0 1 N N N 65.853 16.978 49.805 4.393  -1.477 1.452  H13  5HD 22 
5HD H13A H13A H 0 0 N N N 66.676 17.804 48.455 4.955  -0.450 0.112  H13A 5HD 23 
5HD H12  H12  H 0 1 N N N 68.002 19.129 49.947 3.182  -1.383 -1.348 H12  5HD 24 
5HD H12A H12A H 0 0 N N N 66.991 18.615 51.371 2.619  -2.411 -0.008 H12A 5HD 25 
5HD H11  H11  H 0 1 N N N 67.927 16.470 51.416 2.147  -0.387 1.345  H11  5HD 26 
5HD H11A H11A H 0 0 N N N 68.563 16.608 49.734 2.710  0.640  0.005  H11A 5HD 27 
5HD H10  H10  H 0 1 N N N 69.851 18.682 50.837 0.936  -0.294 -1.455 H10  5HD 28 
5HD H10A H10A H 0 0 N N N 69.641 17.579 52.315 0.374  -1.321 -0.115 H10A 5HD 29 
5HD H6   H6   H 0 1 N N N 70.970 15.885 51.343 -0.025 0.754  1.244  H6   5HD 30 
5HD H7   H7   H 0 1 N N N 70.362 15.640 49.170 1.635  2.164  -0.016 H7   5HD 31 
5HD H7A  H7A  H 0 1 N N N 70.573 17.434 48.817 0.513  2.182  -1.398 H7A  5HD 32 
5HD H8   H8   H 0 1 N N N 73.036 17.085 49.033 -1.208 3.270  -0.042 H8   5HD 33 
5HD H8A  H8A  H 0 1 N N N 72.736 15.323 49.101 -0.187 3.147  1.411  H8A  5HD 34 
5HD HO9  HO9  H 0 1 N N N 71.313 16.243 47.069 0.012  5.284  0.362  HO9  5HD 35 
5HD H5   H5   H 0 1 N N N 72.302 18.552 50.663 -1.409 0.573  -1.469 H5   5HD 36 
5HD H5A  H5A  H 0 1 N N N 73.083 16.966 51.180 -2.017 1.520  -0.090 H5A  5HD 37 
5HD HO4  HO4  H 0 1 N N N 75.914 16.896 52.927 -6.034 -2.779 0.278  HO4  5HD 38 
# 
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 
5HD C5  C1   SING N N 1  
5HD C1  C2   SING N N 2  
5HD C1  H1   SING N N 3  
5HD C1  H1A  SING N N 4  
5HD C2  C3   SING N N 5  
5HD C2  H2   SING N N 6  
5HD C2  H2A  SING N N 7  
5HD C3  O4   SING N N 8  
5HD C3  H3   SING N N 9  
5HD C3  H3A  SING N N 10 
5HD C13 O14  SING N N 11 
5HD O14 HO14 SING N N 12 
5HD C13 C12  SING N N 13 
5HD C13 H13  SING N N 14 
5HD C13 H13A SING N N 15 
5HD C12 C11  SING N N 16 
5HD C12 H12  SING N N 17 
5HD C12 H12A SING N N 18 
5HD C11 C10  SING N N 19 
5HD C11 H11  SING N N 20 
5HD C11 H11A SING N N 21 
5HD C6  C10  SING N N 22 
5HD C10 H10  SING N N 23 
5HD C10 H10A SING N N 24 
5HD C7  C6   SING N N 25 
5HD C6  C5   SING N N 26 
5HD C6  H6   SING N N 27 
5HD C8  C7   SING N N 28 
5HD C7  H7   SING N N 29 
5HD C7  H7A  SING N N 30 
5HD O9  C8   SING N N 31 
5HD C8  H8   SING N N 32 
5HD C8  H8A  SING N N 33 
5HD O9  HO9  SING N N 34 
5HD C5  H5   SING N N 35 
5HD C5  H5A  SING N N 36 
5HD O4  HO4  SING N N 37 
# 
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 
5HD SMILES           ACDLabs              10.04 OCCCCC(CCO)CCCCO                                                  
5HD InChI            InChI                1.02b InChI=1/C11H24O3/c12-8-3-1-5-11(7-10-14)6-2-4-9-13/h11-14H,1-10H2 
5HD InChIKey         InChI                1.02b VICIXNZSEUYGFV-UHFFFAOYAF                                         
5HD SMILES_CANONICAL CACTVS               3.341 OCCCCC(CCO)CCCCO                                                  
5HD SMILES           CACTVS               3.341 OCCCCC(CCO)CCCCO                                                  
5HD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CCO)CC(CCCCO)CCO                                                
5HD SMILES           "OpenEye OEToolkits" 1.5.0 C(CCO)CC(CCCCO)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 
5HD "SYSTEMATIC NAME" ACDLabs              10.04 5-(2-hydroxyethyl)nonane-1,9-diol 
5HD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-(2-hydroxyethyl)nonane-1,9-diol 
# 
