data_LTL
# 
_chem_comp.id                                    LTL 
_chem_comp.name                                  6-HYDROXY-6-METHYL-HEPTAN-3-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H16 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-01-31 
_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                        144.211 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LTL 
_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        1I05 
_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 
LTL C1   C1   C 0 1 N N N 20.196 18.154 29.542 -1.118 0.062  -3.170 C1   LTL 1  
LTL C2   C2   C 0 1 N N N 21.260 17.508 30.429 0.006  0.010  -2.134 C2   LTL 2  
LTL C6   C6   C 0 1 N N N 22.417 17.343 29.448 -0.593 0.034  -0.727 C6   LTL 3  
LTL C7   C7   C 0 1 N N N 23.750 16.673 30.011 0.531  -0.017 0.308  C7   LTL 4  
LTL C10  C10  C 0 1 N N N 24.864 16.457 29.066 -0.060 0.005  1.694  C10  LTL 5  
LTL C13  C13  C 0 1 N N N 25.302 17.542 27.933 0.842  -0.036 2.899  C13  LTL 6  
LTL C14  C14  C 0 1 N N N 26.560 17.103 27.036 -0.005 -0.001 4.173  C14  LTL 7  
LTL O20  O20  O 0 1 N N N 25.360 15.399 29.192 -1.258 0.058  1.838  O20  LTL 8  
LTL O21  O21  O 0 1 N N N 20.785 16.259 30.737 0.760  -1.190 -2.310 O21  LTL 9  
LTL C22  C22  C 0 1 N N N 21.561 18.467 31.643 0.925  1.220  -2.317 C22  LTL 10 
LTL HC11 1HC1 H 0 0 N N N 19.350 18.274 30.258 -0.690 0.045  -4.172 HC11 LTL 11 
LTL HC12 2HC1 H 0 0 N N N 20.514 19.087 29.021 -1.772 -0.799 -3.039 HC12 LTL 12 
LTL HC13 3HC1 H 0 0 N N N 19.951 17.594 28.608 -1.693 0.978  -3.036 HC13 LTL 13 
LTL HC61 1HC6 H 0 0 N N N 22.067 16.780 28.550 -1.248 -0.827 -0.597 HC61 LTL 14 
LTL HC62 2HC6 H 0 0 N N N 22.660 18.329 28.990 -1.169 0.950  -0.593 HC62 LTL 15 
LTL HC71 1HC7 H 0 0 N N N 24.117 17.263 30.882 1.185  0.844  0.177  HC71 LTL 16 
LTL HC72 2HC7 H 0 0 N N N 23.494 15.706 30.504 1.106  -0.933 0.174  HC72 LTL 17 
LTL H131 1H13 H 0 0 N N N 24.432 17.795 27.282 1.510  0.824  2.884  H131 LTL 18 
LTL H132 2H13 H 0 0 N N N 25.488 18.536 28.401 1.431  -0.953 2.880  H132 LTL 19 
LTL H141 1H14 H 0 0 N N N 26.859 17.845 26.260 0.648  -0.032 5.045  H141 LTL 20 
LTL H142 2H14 H 0 0 N N N 27.429 16.849 27.686 -0.594 0.915  4.192  H142 LTL 21 
LTL H143 3H14 H 0 0 N N N 26.373 16.108 26.568 -0.673 -0.862 4.189  H143 LTL 22 
LTL H21  H21  H 0 1 N N N 21.446 15.857 31.288 0.146  -1.927 -2.186 H21  LTL 23 
LTL H221 1H22 H 0 0 N N N 22.337 17.995 32.290 0.350  2.136  -2.183 H221 LTL 24 
LTL H222 2H22 H 0 0 N N N 21.846 19.493 31.314 1.726  1.183  -1.579 H222 LTL 25 
LTL H223 3H22 H 0 0 N N N 20.640 18.737 32.210 1.353  1.203  -3.319 H223 LTL 26 
# 
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 
LTL C1  C2   SING N N 1  
LTL C1  HC11 SING N N 2  
LTL C1  HC12 SING N N 3  
LTL C1  HC13 SING N N 4  
LTL C2  C6   SING N N 5  
LTL C2  O21  SING N N 6  
LTL C2  C22  SING N N 7  
LTL C6  C7   SING N N 8  
LTL C6  HC61 SING N N 9  
LTL C6  HC62 SING N N 10 
LTL C7  C10  SING N N 11 
LTL C7  HC71 SING N N 12 
LTL C7  HC72 SING N N 13 
LTL C10 C13  SING N N 14 
LTL C10 O20  DOUB N N 15 
LTL C13 C14  SING N N 16 
LTL C13 H131 SING N N 17 
LTL C13 H132 SING N N 18 
LTL C14 H141 SING N N 19 
LTL C14 H142 SING N N 20 
LTL C14 H143 SING N N 21 
LTL O21 H21  SING N N 22 
LTL C22 H221 SING N N 23 
LTL C22 H222 SING N N 24 
LTL C22 H223 SING N N 25 
# 
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 
LTL SMILES           ACDLabs              10.04 O=C(CC)CCC(O)(C)C                                      
LTL InChI            InChI                1.02b InChI=1/C8H16O2/c1-4-7(9)5-6-8(2,3)10/h10H,4-6H2,1-3H3 
LTL InChIKey         InChI                1.02b FGPMBONEKHYAHO-UHFFFAOYAB                              
LTL SMILES_CANONICAL CACTVS               3.341 CCC(=O)CCC(C)(C)O                                      
LTL SMILES           CACTVS               3.341 CCC(=O)CCC(C)(C)O                                      
LTL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCC(=O)CCC(C)(C)O                                      
LTL SMILES           "OpenEye OEToolkits" 1.5.0 CCC(=O)CCC(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 
LTL "SYSTEMATIC NAME" ACDLabs              10.04 6-hydroxy-6-methylheptan-3-one  
LTL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-hydroxy-6-methyl-heptan-3-one 
# 
