data_40E # _chem_comp.id 40E _chem_comp.name "oxo(propan-2-ylamino)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H9 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-22 _chem_comp.pdbx_modified_date 2015-04-17 _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 131.130 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 40E _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 4XDZ _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 40E C1 C1 C 0 1 N N N -48.304 -3.822 25.691 -1.840 0.272 0.065 C1 40E 1 40E O11 O1 O 0 1 N N N -47.845 -4.400 26.700 -2.935 -0.496 -0.087 O11 40E 2 40E O12 O2 O 0 1 N N N -47.602 -3.058 24.931 -1.956 1.435 0.387 O12 40E 3 40E C2 C2 C 0 1 N N N -49.744 -3.927 25.243 -0.482 -0.310 -0.158 C2 40E 4 40E O2 O3 O 0 1 N N N -50.017 -3.734 24.076 -0.366 -1.476 -0.476 O2 40E 5 40E N3 N1 N 0 1 N N N -50.657 -4.286 26.068 0.614 0.459 -0.006 N3 40E 6 40E C4 C3 C 0 1 N N N -50.660 -4.486 27.497 1.945 -0.111 -0.225 C4 40E 7 40E C41 C4 C 0 1 N N N -51.946 -3.882 28.117 2.921 1.004 -0.607 C41 40E 8 40E C42 C5 C 0 1 N N N -50.590 -6.020 27.730 2.425 -0.792 1.058 C42 40E 9 40E H1 H1 H 0 1 N N N -46.926 -4.183 26.799 -3.791 -0.077 0.072 H1 40E 10 40E H2 H2 H 0 1 N N N -51.542 -4.462 25.636 0.521 1.391 0.248 H2 40E 11 40E H3 H3 H 0 1 N N N -49.781 -4.011 27.957 1.899 -0.845 -1.030 H3 40E 12 40E H4 H4 H 0 1 N N N -51.938 -4.040 29.206 2.968 1.737 0.199 H4 40E 13 40E H5 H5 H 0 1 N N N -51.984 -2.804 27.903 3.912 0.579 -0.769 H5 40E 14 40E H6 H6 H 0 1 N N N -52.829 -4.374 27.682 2.579 1.489 -1.521 H6 40E 15 40E H7 H7 H 0 1 N N N -50.590 -6.228 28.810 3.416 -1.217 0.896 H7 40E 16 40E H8 H8 H 0 1 N N N -51.463 -6.502 27.264 2.472 -0.059 1.863 H8 40E 17 40E H9 H9 H 0 1 N N N -49.668 -6.417 27.280 1.730 -1.586 1.330 H9 40E 18 # 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 40E O2 C2 DOUB N N 1 40E O12 C1 DOUB N N 2 40E C2 C1 SING N N 3 40E C2 N3 SING N N 4 40E C1 O11 SING N N 5 40E N3 C4 SING N N 6 40E C4 C42 SING N N 7 40E C4 C41 SING N N 8 40E O11 H1 SING N N 9 40E N3 H2 SING N N 10 40E C4 H3 SING N N 11 40E C41 H4 SING N N 12 40E C41 H5 SING N N 13 40E C41 H6 SING N N 14 40E C42 H7 SING N N 15 40E C42 H8 SING N N 16 40E C42 H9 SING N N 17 # 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 40E SMILES ACDLabs 12.01 "O=C(NC(C)C)C(=O)O" 40E InChI InChI 1.03 "InChI=1S/C5H9NO3/c1-3(2)6-4(7)5(8)9/h3H,1-2H3,(H,6,7)(H,8,9)" 40E InChIKey InChI 1.03 KBMFHCMLHQGQEB-UHFFFAOYSA-N 40E SMILES_CANONICAL CACTVS 3.385 "CC(C)NC(=O)C(O)=O" 40E SMILES CACTVS 3.385 "CC(C)NC(=O)C(O)=O" 40E SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)NC(=O)C(=O)O" 40E SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)NC(=O)C(=O)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 40E "SYSTEMATIC NAME" ACDLabs 12.01 "oxo(propan-2-ylamino)acetic acid" 40E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-oxidanylidene-2-(propan-2-ylamino)ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 40E "Create component" 2014-12-22 RCSB 40E "Initial release" 2015-04-22 RCSB #