data_MHN
# 
_chem_comp.id                                    MHN 
_chem_comp.name                                  6-METHYLHEPTAN-1-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H18 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "METHYL HEPTANOL" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-04-14 
_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                        130.228 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MHN 
_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        1OYF 
_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 
MHN O1  O1  O 0 1 N N N 12.931 33.296 36.660 0.358  0.100  -4.565 O1  MHN 1  
MHN C8  C8  C 0 1 N N N 13.916 32.251 36.475 -0.422 -0.252 -3.421 C8  MHN 2  
MHN C7  C7  C 0 1 N N N 14.199 32.145 34.963 0.298  0.203  -2.151 C7  MHN 3  
MHN C6  C6  C 0 1 N N N 15.254 31.062 34.626 -0.537 -0.175 -0.927 C6  MHN 4  
MHN C5  C5  C 0 1 N N N 15.540 30.969 33.106 0.182  0.280  0.343  C5  MHN 5  
MHN C4  C4  C 0 1 N N N 16.629 29.884 32.786 -0.653 -0.097 1.567  C4  MHN 6  
MHN C2  C2  C 0 1 N N N 17.064 29.645 31.276 0.067  0.358  2.837  C2  MHN 7  
MHN C1  C1  C 0 1 N N N 15.896 29.971 30.283 -0.768 -0.020 4.061  C1  MHN 8  
MHN C3  C3  C 0 1 N N N 18.261 30.544 30.899 1.433  -0.325 2.922  C3  MHN 9  
MHN HO1 HO1 H 0 1 N N N 12.756 33.361 37.591 -0.130 -0.203 -5.342 HO1 MHN 10 
MHN H81 1H8 H 0 1 N N N 14.838 32.410 37.080 -0.557 -1.334 -3.394 H81 MHN 11 
MHN H82 2H8 H 0 1 N N N 13.610 31.279 36.929 -1.395 0.233  -3.482 H82 MHN 12 
MHN H71 1H7 H 0 1 N N N 13.256 31.977 34.390 0.433  1.284  -2.178 H71 MHN 13 
MHN H72 2H7 H 0 1 N N N 14.492 33.134 34.540 1.271  -0.283 -2.091 H72 MHN 14 
MHN H61 1H6 H 0 1 N N N 16.194 31.223 35.202 -0.673 -1.256 -0.900 H61 MHN 15 
MHN H62 2H6 H 0 1 N N N 14.958 30.070 35.040 -1.511 0.311  -0.987 H62 MHN 16 
MHN H51 1H5 H 0 1 N N N 14.604 30.789 32.526 0.318  1.361  0.315  H51 MHN 17 
MHN H52 2H5 H 0 1 N N N 15.818 31.962 32.683 1.156  -0.206 0.403  H52 MHN 18 
MHN H41 1H4 H 0 1 N N N 17.540 30.102 33.390 -0.788 -1.179 1.594  H41 MHN 19 
MHN H42 2H4 H 0 1 N N N 16.304 28.911 33.223 -1.626 0.388  1.507  H42 MHN 20 
MHN H2  H2  H 0 1 N N N 17.342 28.568 31.193 0.202  1.439  2.810  H2  MHN 21 
MHN H11 1H1 H 0 1 N N N 16.201 29.803 29.223 -0.255 0.304  4.966  H11 MHN 22 
MHN H12 2H1 H 0 1 N N N 14.973 29.399 30.537 -1.741 0.466  4.001  H12 MHN 23 
MHN H13 3H1 H 0 1 N N N 15.506 31.004 30.436 -0.903 -1.101 4.089  H13 MHN 24 
MHN H31 1H3 H 0 1 N N N 18.566 30.376 29.839 1.298  -1.406 2.949  H31 MHN 25 
MHN H32 2H3 H 0 1 N N N 18.048 31.619 31.101 2.029  -0.055 2.049  H32 MHN 26 
MHN H33 3H3 H 0 1 N N N 19.116 30.406 31.600 1.947  -0.000 3.827  H33 MHN 27 
# 
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 
MHN O1 C8  SING N N 1  
MHN O1 HO1 SING N N 2  
MHN C8 C7  SING N N 3  
MHN C8 H81 SING N N 4  
MHN C8 H82 SING N N 5  
MHN C7 C6  SING N N 6  
MHN C7 H71 SING N N 7  
MHN C7 H72 SING N N 8  
MHN C6 C5  SING N N 9  
MHN C6 H61 SING N N 10 
MHN C6 H62 SING N N 11 
MHN C5 C4  SING N N 12 
MHN C5 H51 SING N N 13 
MHN C5 H52 SING N N 14 
MHN C4 C2  SING N N 15 
MHN C4 H41 SING N N 16 
MHN C4 H42 SING N N 17 
MHN C2 C1  SING N N 18 
MHN C2 C3  SING N N 19 
MHN C2 H2  SING N N 20 
MHN C1 H11 SING N N 21 
MHN C1 H12 SING N N 22 
MHN C1 H13 SING N N 23 
MHN C3 H31 SING N N 24 
MHN C3 H32 SING N N 25 
MHN C3 H33 SING N N 26 
# 
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 
MHN SMILES           ACDLabs              10.04 OCCCCCC(C)C                                         
MHN InChI            InChI                1.02b InChI=1/C8H18O/c1-8(2)6-4-3-5-7-9/h8-9H,3-7H2,1-2H3 
MHN InChIKey         InChI                1.02b BWDBEAQIHAEVLV-UHFFFAOYAO                           
MHN SMILES_CANONICAL CACTVS               3.341 CC(C)CCCCCO                                         
MHN SMILES           CACTVS               3.341 CC(C)CCCCCO                                         
MHN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)CCCCCO                                         
MHN SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CCCCCO                                         
# 
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 
MHN "SYSTEMATIC NAME" ACDLabs              10.04 6-methylheptan-1-ol 
MHN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-methylheptan-1-ol 
# 
