data_ETN # _chem_comp.id ETN _chem_comp.name METHYLETHYLAMINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H9 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 59.110 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ETN _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 1TES _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 ETN N N N 0 1 N N N 35.593 6.421 12.457 -0.537 0.071 -0.522 N ETN 1 ETN C C C 0 1 N N N 35.550 5.931 11.397 0.136 0.007 -1.826 C ETN 2 ETN C1 C1 C 0 1 N N N 35.194 7.792 12.772 0.511 -0.038 0.500 C1 ETN 3 ETN C2 C2 C 0 1 N N N 33.687 7.937 12.551 -0.124 0.021 1.890 C2 ETN 4 ETN HN HN H 0 1 N N N 36.551 6.312 12.789 -1.104 -0.759 -0.447 HN ETN 5 ETN H1 1H H 0 1 N N N 35.854 4.885 11.156 -0.604 0.086 -2.622 H1 ETN 6 ETN H2 2H H 0 1 N N N 34.502 6.049 11.033 0.847 0.830 -1.909 H2 ETN 7 ETN H3 3H H 0 1 N N N 36.128 6.596 10.714 0.666 -0.940 -1.915 H3 ETN 8 ETN H11 1H1 H 0 1 N N N 35.503 8.098 13.798 1.217 0.784 0.387 H11 ETN 9 ETN H12 2H1 H 0 1 N N N 35.781 8.547 12.199 1.036 -0.986 0.381 H12 ETN 10 ETN H21 1H2 H 0 1 N N N 33.382 8.982 12.791 0.653 -0.060 2.649 H21 ETN 11 ETN H22 2H2 H 0 1 N N N 33.377 7.630 11.524 -0.649 0.969 2.009 H22 ETN 12 ETN H23 3H2 H 0 1 N N N 33.099 7.182 13.123 -0.830 -0.801 2.003 H23 ETN 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 ETN N C SING N N 1 ETN N C1 SING N N 2 ETN N HN SING N N 3 ETN C H1 SING N N 4 ETN C H2 SING N N 5 ETN C H3 SING N N 6 ETN C1 C2 SING N N 7 ETN C1 H11 SING N N 8 ETN C1 H12 SING N N 9 ETN C2 H21 SING N N 10 ETN C2 H22 SING N N 11 ETN C2 H23 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 ETN SMILES ACDLabs 10.04 "N(CC)C" ETN SMILES_CANONICAL CACTVS 3.341 CCNC ETN SMILES CACTVS 3.341 CCNC ETN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCNC ETN SMILES "OpenEye OEToolkits" 1.5.0 CCNC ETN InChI InChI 1.03 InChI=1S/C3H9N/c1-3-4-2/h4H,3H2,1-2H3 ETN InChIKey InChI 1.03 LIWAQLJGPBVORC-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 ETN "SYSTEMATIC NAME" ACDLabs 10.04 N-methylethanamine ETN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-methylethanamine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ETN "Create component" 1999-07-08 RCSB ETN "Modify descriptor" 2011-06-04 RCSB #