data_URQ # _chem_comp.id URQ _chem_comp.name "(2S)-3-(carbamoylamino)-2-methylpropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H10 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-02 _chem_comp.pdbx_modified_date 2013-09-13 _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 146.144 _chem_comp.one_letter_code ? _chem_comp.three_letter_code URQ _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 4LCQ _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 URQ O41 O41 O 0 1 N N N -0.579 18.525 23.826 2.243 -1.472 -0.168 O41 URQ 1 URQ C4 C4 C 0 1 N N N -0.104 19.505 24.048 2.328 -0.305 0.129 C4 URQ 2 URQ O42 O42 O 0 1 N N N 0.568 19.493 25.075 3.533 0.250 0.332 O42 URQ 3 URQ C5 C5 C 0 1 N N S -0.479 20.629 23.115 1.081 0.530 0.267 C5 URQ 4 URQ C7 C7 C 0 1 N N N -0.247 20.640 21.808 1.132 1.691 -0.729 C7 URQ 5 URQ C6 C6 C 0 1 N N N -1.472 21.570 23.312 -0.147 -0.336 -0.020 C6 URQ 6 URQ N1 N1 N 0 1 N N N -2.689 21.484 23.964 -1.362 0.443 0.230 N1 URQ 7 URQ C2 C2 C 0 1 N N N -3.117 20.547 24.703 -2.573 -0.119 0.042 C2 URQ 8 URQ O2 O2 O 0 1 N N N -4.165 20.515 25.209 -2.656 -1.272 -0.335 O2 URQ 9 URQ N3 N3 N 0 1 N N N -2.358 19.574 24.840 -3.691 0.597 0.272 N3 URQ 10 URQ H1 H1 H 0 1 N N N 0.535 18.628 25.466 4.304 -0.324 0.228 H1 URQ 11 URQ H2 H2 H 0 1 N N N 0.540 19.910 21.569 0.230 2.295 -0.629 H2 URQ 12 URQ H3 H3 H 0 1 N N N -1.169 20.375 21.270 2.007 2.308 -0.524 H3 URQ 13 URQ H4 H4 H 0 1 N N N -0.956 22.394 23.827 -0.129 -0.657 -1.061 H4 URQ 14 URQ H5 H5 H 0 1 N N N -2.651 18.783 25.377 -3.625 1.517 0.573 H5 URQ 15 URQ H6 H6 H 0 1 N N N -1.454 19.581 24.413 -4.563 0.193 0.137 H6 URQ 16 URQ H7 H7 H 0 1 N N N 0.360 21.284 23.393 1.019 0.925 1.282 H7 URQ 17 URQ H8 H8 H 0 1 N N N 0.080 21.645 21.502 1.194 1.296 -1.743 H8 URQ 18 URQ H9 H9 H 0 1 N N N -1.741 21.886 22.293 -0.135 -1.210 0.631 H9 URQ 19 URQ H10 H10 H 0 1 N N N -3.309 22.258 23.836 -1.296 1.363 0.531 H10 URQ 20 # 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 URQ C7 C5 SING N N 1 URQ C5 C6 SING N N 2 URQ C5 C4 SING N N 3 URQ C6 N1 SING N N 4 URQ O41 C4 DOUB N N 5 URQ N1 C2 SING N N 6 URQ C4 O42 SING N N 7 URQ C2 N3 SING N N 8 URQ C2 O2 DOUB N N 9 URQ O42 H1 SING N N 10 URQ C7 H2 SING N N 11 URQ C7 H3 SING N N 12 URQ C6 H4 SING N N 13 URQ N3 H5 SING N N 14 URQ N3 H6 SING N N 15 URQ C5 H7 SING N N 16 URQ C7 H8 SING N N 17 URQ C6 H9 SING N N 18 URQ N1 H10 SING N N 19 # 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 URQ SMILES ACDLabs 12.01 "O=C(NCC(C(=O)O)C)N" URQ InChI InChI 1.03 "InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)/t3-/m0/s1" URQ InChIKey InChI 1.03 PHENTZNALBMCQD-VKHMYHEASA-N URQ SMILES_CANONICAL CACTVS 3.385 "C[C@@H](CNC(N)=O)C(O)=O" URQ SMILES CACTVS 3.385 "C[CH](CNC(N)=O)C(O)=O" URQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](CNC(=O)N)C(=O)O" URQ SMILES "OpenEye OEToolkits" 1.7.6 "CC(CNC(=O)N)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 URQ "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-3-(carbamoylamino)-2-methylpropanoic acid" URQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-3-(aminocarbonylamino)-2-methyl-propanoic 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 URQ "Create component" 2013-07-02 PDBJ URQ "Initial release" 2013-09-18 RCSB #