data_MOE
# 
_chem_comp.id                                    MOE 
_chem_comp.name                                  METHOXY-ETHOXYL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C3 H7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        75.086 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MOE 
_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        1KGK 
_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 
MOE "O2'"  O2*  O -1 1 N N N -2.191 9.829  6.170 -1.907 -0.697 0.191  "O2'"  MOE 1  
MOE "CA'"  CA*  C 0  1 N N N -1.130 9.987  5.259 -1.358 0.549  -0.242 "CA'"  MOE 2  
MOE "CB'"  CB*  C 0  1 N N N -1.377 11.220 4.482 0.084  0.672  0.256  "CB'"  MOE 3  
MOE "OC'"  OC*  O 0  1 N N N -2.460 10.781 3.559 0.889  -0.333 -0.365 "OC'"  MOE 4  
MOE "CD'"  CD*  C 0  1 N N N -3.018 11.745 2.712 2.217  -0.167 0.137  "CD'"  MOE 5  
MOE "HA'1" 1HA* H 0  0 N N N -1.084 9.222  4.665 -1.952 1.369  0.163  "HA'1" MOE 6  
MOE "HA'2" 2HA* H 0  0 N N N -0.288 10.056 5.736 -1.371 0.594  -1.331 "HA'2" MOE 7  
MOE "HB'1" 1HB* H 0  0 N N N -0.585 11.495 3.994 0.108  0.538  1.337  "HB'1" MOE 8  
MOE "HB'2" 2HB* H 0  0 N N N -1.670 11.947 5.053 0.474  1.658  0.003  "HB'2" MOE 9  
MOE "HD'1" 1HD* H 0  0 N N N -3.677 11.332 2.148 2.213  -0.290 1.220  "HD'1" MOE 10 
MOE "HD'2" 2HD* H 0  0 N N N -2.328 12.131 2.167 2.870  -0.915 -0.311 "HD'2" MOE 11 
MOE "HD'3" 3HD* H 0  0 N N N -3.433 12.432 3.238 2.579  0.830  -0.115 "HD'3" MOE 12 
# 
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 
MOE "O2'" "CA'"  SING N N 1  
MOE "CA'" "CB'"  SING N N 2  
MOE "CA'" "HA'1" SING N N 3  
MOE "CA'" "HA'2" SING N N 4  
MOE "CB'" "OC'"  SING N N 5  
MOE "CB'" "HB'1" SING N N 6  
MOE "CB'" "HB'2" SING N N 7  
MOE "OC'" "CD'"  SING N N 8  
MOE "CD'" "HD'1" SING N N 9  
MOE "CD'" "HD'2" SING N N 10 
MOE "CD'" "HD'3" SING N N 11 
# 
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 
MOE SMILES           ACDLabs              10.04 [O-]CCOC                                 
MOE InChI            InChI                1.02b InChI=1/C3H7O2/c1-5-3-2-4/h2-3H2,1H3/q-1 
MOE InChIKey         InChI                1.02b ASQUQUOEFDHYGP-UHFFFAOYAD                
MOE SMILES_CANONICAL CACTVS               3.341 COCC[O-]                                 
MOE SMILES           CACTVS               3.341 COCC[O-]                                 
MOE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COCC[O-]                                 
MOE SMILES           "OpenEye OEToolkits" 1.5.0 COCC[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 
MOE "SYSTEMATIC NAME" ACDLabs              10.04 2-methoxyethanolate 
MOE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-methoxyethanolate 
# 
