data_M2M
# 
_chem_comp.id                                    M2M 
_chem_comp.name                                  1-METHOXY-2-(2-METHOXYETHOXY)ETHANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H14 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-09-10 
_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                        134.174 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M2M 
_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        1QY5 
_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 
M2M C1  C1  C 0 1 N N N 9.713  4.791  61.280 1.229  0.128  3.802  C1  M2M 1  
M2M O1  O1  O 0 1 N N N 10.609 4.487  62.367 0.460  0.495  2.655  O1  M2M 2  
M2M C2  C2  C 0 1 N N N 10.078 3.443  63.186 -0.364 -0.626 2.334  C2  M2M 3  
M2M C3  C3  C 0 1 N N N 11.074 3.221  64.289 -1.218 -0.297 1.108  C3  M2M 4  
M2M O2  O2  O 0 1 N N N 12.306 2.849  63.687 -0.366 0.000  0.000  O2  M2M 5  
M2M C4  C4  C 0 1 N N N 13.260 2.682  64.668 -1.218 0.297  -1.108 C4  M2M 6  
M2M C5  C5  C 0 1 N N N 14.491 2.314  63.949 -0.364 0.626  -2.334 C5  M2M 7  
M2M O3  O3  O 0 1 N N N 14.234 1.142  63.278 0.460  -0.495 -2.655 O3  M2M 8  
M2M C6  C6  C 0 1 N N N 15.400 0.780  62.526 1.229  -0.128 -3.802 C6  M2M 9  
M2M H11 1H1 H 0 1 N N N 10.127 5.605  60.641 1.877  0.957  4.085  H11 M2M 10 
M2M H12 2H1 H 0 1 N N N 9.466  3.882  60.682 0.558  -0.108 4.628  H12 M2M 11 
M2M H13 3H1 H 0 1 N N N 8.688  5.034  61.645 1.837  -0.744 3.566  H13 M2M 12 
M2M H21 1H2 H 0 1 N N N 9.047  3.652  63.556 0.264  -1.489 2.117  H21 M2M 13 
M2M H22 2H2 H 0 1 N N N 9.834  2.515  62.617 -1.014 -0.852 3.179  H22 M2M 14 
M2M H31 1H3 H 0 1 N N N 11.171 4.099  64.969 -1.847 -1.152 0.863  H31 M2M 15 
M2M H32 2H3 H 0 1 N N N 10.722 2.484  65.049 -1.847 0.566  1.324  H32 M2M 16 
M2M H41 1H4 H 0 1 N N N 13.376 3.565  65.338 -1.847 -0.566 -1.324 H41 M2M 17 
M2M H42 2H4 H 0 1 N N N 12.967 1.955  65.461 -1.847 1.153  -0.863 H42 M2M 18 
M2M H51 1H5 H 0 1 N N N 14.867 3.125  63.283 -1.014 0.852  -3.179 H51 M2M 19 
M2M H52 2H5 H 0 1 N N N 15.383 2.249  64.614 0.264  1.489  -2.117 H52 M2M 20 
M2M H61 1H6 H 0 1 N N N 15.191 -0.170 61.981 1.877  -0.957 -4.085 H61 M2M 21 
M2M H62 2H6 H 0 1 N N N 15.740 1.595  61.846 0.558  0.107  -4.628 H62 M2M 22 
M2M H63 3H6 H 0 1 N N N 16.314 0.717  63.160 1.838  0.744  -3.566 H63 M2M 23 
# 
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 
M2M C1 O1  SING N N 1  
M2M C1 H11 SING N N 2  
M2M C1 H12 SING N N 3  
M2M C1 H13 SING N N 4  
M2M O1 C2  SING N N 5  
M2M C2 C3  SING N N 6  
M2M C2 H21 SING N N 7  
M2M C2 H22 SING N N 8  
M2M C3 O2  SING N N 9  
M2M C3 H31 SING N N 10 
M2M C3 H32 SING N N 11 
M2M O2 C4  SING N N 12 
M2M C4 C5  SING N N 13 
M2M C4 H41 SING N N 14 
M2M C4 H42 SING N N 15 
M2M C5 O3  SING N N 16 
M2M C5 H51 SING N N 17 
M2M C5 H52 SING N N 18 
M2M O3 C6  SING N N 19 
M2M C6 H61 SING N N 20 
M2M C6 H62 SING N N 21 
M2M C6 H63 SING N N 22 
# 
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 
M2M SMILES           ACDLabs              10.04 O(C)CCOCCOC                                     
M2M InChI            InChI                1.02b InChI=1/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3 
M2M InChIKey         InChI                1.02b SBZXBUIDTXKZTM-UHFFFAOYAG                       
M2M SMILES_CANONICAL CACTVS               3.341 COCCOCCOC                                       
M2M SMILES           CACTVS               3.341 COCCOCCOC                                       
M2M SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COCCOCCOC                                       
M2M SMILES           "OpenEye OEToolkits" 1.5.0 COCCOCCOC                                       
# 
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 
M2M "SYSTEMATIC NAME" ACDLabs              10.04 1-methoxy-2-(2-methoxyethoxy)ethane 
M2M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-methoxy-2-(2-methoxyethoxy)ethane 
# 
