data_MXE # _chem_comp.id MXE _chem_comp.name 2-METHOXYETHANOL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-06-06 _chem_comp.pdbx_modified_date 2011-06-04 _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 76.094 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MXE _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 1PJX _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 MXE O1 O1 O 0 1 N N N 15.193 8.631 -1.587 0.677 -0.193 -1.850 O1 MXE 1 MXE C1 C1 C 0 1 N N N 14.035 8.600 -2.504 -0.582 0.226 -1.321 C1 MXE 2 MXE C2 C2 C 0 1 N N N 12.706 9.353 -2.662 -0.704 -0.234 0.132 C2 MXE 3 MXE O2 O2 O 0 1 N N N 11.398 9.255 -2.236 0.352 0.340 0.904 O2 MXE 4 MXE C3 C3 C 0 1 N N N 10.256 9.617 -1.385 0.184 -0.124 2.245 C3 MXE 5 MXE HO1 HO1 H 0 1 N N N 16.015 8.165 -1.489 0.713 0.116 -2.765 HO1 MXE 6 MXE H11 1H1 H 0 1 N N N 14.509 8.723 -3.505 -1.388 -0.212 -1.910 H11 MXE 7 MXE H12 2H1 H 0 1 N N N 13.710 7.534 -2.456 -0.650 1.313 -1.365 H12 MXE 8 MXE H21 1H2 H 0 1 N N N 12.980 10.385 -2.343 -0.636 -1.321 0.176 H21 MXE 9 MXE H22 2H2 H 0 1 N N N 12.590 9.396 -3.770 -1.664 0.086 0.535 H22 MXE 10 MXE H31 1H3 H 0 1 N N N 9.198 9.537 -1.040 0.971 0.289 2.874 H31 MXE 11 MXE H32 2H3 H 0 1 N N N 10.745 9.442 -0.398 -0.787 0.194 2.621 H32 MXE 12 MXE H33 3H3 H 0 1 N N N 10.264 10.713 -1.586 0.241 -1.213 2.261 H33 MXE 13 # 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 MXE O1 C1 SING N N 1 MXE O1 HO1 SING N N 2 MXE C1 C2 SING N N 3 MXE C1 H11 SING N N 4 MXE C1 H12 SING N N 5 MXE C2 O2 SING N N 6 MXE C2 H21 SING N N 7 MXE C2 H22 SING N N 8 MXE O2 C3 SING N N 9 MXE C3 H31 SING N N 10 MXE C3 H32 SING N N 11 MXE C3 H33 SING N N 12 # 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 MXE SMILES ACDLabs 10.04 OCCOC MXE SMILES_CANONICAL CACTVS 3.341 COCCO MXE SMILES CACTVS 3.341 COCCO MXE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COCCO MXE SMILES "OpenEye OEToolkits" 1.5.0 COCCO MXE InChI InChI 1.03 InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3 MXE InChIKey InChI 1.03 XNWFRZJHXBZDAG-UHFFFAOYSA-N # 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 MXE "SYSTEMATIC NAME" ACDLabs 10.04 2-methoxyethanol MXE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-methoxyethanol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MXE "Create component" 2003-06-06 RCSB MXE "Modify descriptor" 2011-06-04 RCSB #