data_GEE # _chem_comp.id GEE _chem_comp.name "ethyl glycinate" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H9 N O2" _chem_comp.mon_nstd_parent_comp_id GLY _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-01-24 _chem_comp.pdbx_modified_date 2012-03-02 _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 103.120 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GEE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3ATO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 GEE C C C 0 1 N N N 11.243 22.784 0.125 -0.481 -0.041 -0.007 C GEE 1 GEE N N N 0 1 N N N 11.637 22.878 2.480 -2.910 0.029 -0.028 N GEE 2 GEE O O O 0 1 N N N 11.229 23.998 0.073 -0.616 -1.242 -0.023 O GEE 3 GEE C1 C1 C 0 1 N N N 11.916 22.693 -2.240 1.870 -0.426 -0.003 C1 GEE 4 GEE O1 O1 O 0 1 N N N 11.429 22.032 -1.081 0.748 0.496 0.004 O1 GEE 5 GEE C2 C2 C 0 1 N N N 11.461 21.905 -3.436 3.180 0.365 0.012 C2 GEE 6 GEE CA CA C 0 1 N N N 11.096 22.051 1.430 -1.694 0.853 -0.007 CA GEE 7 GEE H H H 0 1 N N N 11.547 22.405 3.357 -2.921 -0.619 0.746 H GEE 8 GEE H2 H2 H 0 1 N Y N 12.603 23.060 2.297 -3.738 0.606 -0.028 H2 GEE 9 GEE H1A H1A H 0 1 N N N 11.517 23.717 -2.287 1.821 -1.065 0.879 H1A GEE 10 GEE H1B H1B H 0 1 N N N 13.015 22.741 -2.214 1.829 -1.042 -0.901 H1B GEE 11 GEE H2A H2A H 0 1 N N N 11.822 22.391 -4.355 3.229 1.003 -0.869 H2A GEE 12 GEE H2B H2B H 0 1 N N N 11.866 20.884 -3.378 3.222 0.981 0.910 H2B GEE 13 GEE H2C H2C H 0 1 N N N 10.362 21.864 -3.451 4.022 -0.327 0.007 H2C GEE 14 GEE HA2 HA2 H 0 1 N N N 10.033 21.847 1.626 -1.690 1.471 0.890 HA2 GEE 15 GEE HA3 HA3 H 0 1 N N N 11.643 21.098 1.386 -1.674 1.493 -0.889 HA3 GEE 16 # 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 GEE C O DOUB N N 1 GEE C O1 SING N N 2 GEE C CA SING N N 3 GEE N CA SING N N 4 GEE C1 O1 SING N N 5 GEE C1 C2 SING N N 6 GEE N H SING N N 7 GEE N H2 SING N N 8 GEE C1 H1A SING N N 9 GEE C1 H1B SING N N 10 GEE C2 H2A SING N N 11 GEE C2 H2B SING N N 12 GEE C2 H2C SING N N 13 GEE CA HA2 SING N N 14 GEE CA HA3 SING N N 15 # 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 GEE SMILES ACDLabs 12.01 "O=C(OCC)CN" GEE SMILES_CANONICAL CACTVS 3.370 "CCOC(=O)CN" GEE SMILES CACTVS 3.370 "CCOC(=O)CN" GEE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCOC(=O)CN" GEE SMILES "OpenEye OEToolkits" 1.7.0 "CCOC(=O)CN" GEE InChI InChI 1.03 "InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3" GEE InChIKey InChI 1.03 NTNZTEQNFHNYBC-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 GEE "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl glycinate" GEE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "ethyl 2-azanylethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GEE "Create component" 2011-01-24 PDBJ GEE "Modify descriptor" 2011-06-04 RCSB #