data_7UC # _chem_comp.id 7UC _chem_comp.name "(3~{R})-3-(2-hydroxy-2-oxoethylamino)butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H11 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-14 _chem_comp.pdbx_modified_date 2017-05-26 _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 161.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7UC _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 5WSY _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 7UC OAC O1 O 0 1 N N N -12.443 -20.732 -33.119 -3.464 -1.325 0.284 OAC 7UC 1 7UC CAJ C1 C 0 1 N N N -13.420 -20.830 -33.763 -2.348 -0.689 -0.105 CAJ 7UC 2 7UC OAE O2 O 0 1 N N N -14.595 -20.648 -33.331 -1.541 -1.256 -0.802 OAE 7UC 3 7UC CAG C2 C 0 1 N N N -13.137 -21.120 -35.222 -2.102 0.733 0.330 CAG 7UC 4 7UC CAK C3 C 0 1 N N R -14.531 -21.160 -35.993 -0.769 1.218 -0.245 CAK 7UC 5 7UC CAA C4 C 0 1 N N N -14.509 -20.453 -37.358 -0.577 2.698 0.091 CAA 7UC 6 7UC N N1 N 0 1 N N N -14.867 -22.509 -36.204 0.329 0.437 0.339 N 7UC 7 7UC CA C5 C 0 1 N N N -16.312 -22.589 -36.639 1.497 0.423 -0.552 CA 7UC 8 7UC C C6 C 0 1 N N N -17.153 -22.669 -35.395 2.601 -0.385 0.079 C 7UC 9 7UC OXT O3 O 0 1 N N N -16.577 -22.959 -34.335 3.772 -0.537 -0.560 OXT 7UC 10 7UC O O4 O 0 1 N N N -18.346 -22.321 -35.507 2.432 -0.897 1.161 O 7UC 11 7UC H1 H1 H 0 1 N N N -12.673 -20.496 -32.228 -3.579 -2.236 -0.020 H1 7UC 12 7UC H2 H2 H 0 1 N N N -12.629 -22.091 -35.318 -2.908 1.370 -0.035 H2 7UC 13 7UC H3 H3 H 0 1 N N N -12.499 -20.329 -35.643 -2.066 0.780 1.418 H3 7UC 14 7UC H4 H4 H 0 1 N N N -15.284 -20.672 -35.357 -0.772 1.089 -1.327 H4 7UC 15 7UC H5 H5 H 0 1 N N N -14.248 -19.394 -37.219 0.372 3.044 -0.319 H5 7UC 16 7UC H6 H6 H 0 1 N N N -13.761 -20.932 -38.007 -1.393 3.278 -0.343 H6 7UC 17 7UC H7 H7 H 0 1 N N N -15.502 -20.527 -37.825 -0.575 2.828 1.173 H7 7UC 18 7UC H8 H8 H 0 1 N N N -14.743 -23.023 -35.355 0.030 -0.501 0.557 H8 7UC 19 7UC H10 H10 H 0 1 N N N -16.581 -21.693 -37.217 1.220 -0.023 -1.507 H10 7UC 20 7UC H11 H11 H 0 1 N N N -16.469 -23.485 -37.257 1.842 1.444 -0.715 H11 7UC 21 7UC H12 H12 H 0 1 N N N -17.186 -22.876 -33.610 4.450 -1.064 -0.115 H12 7UC 22 # 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 7UC CAA CAK SING N N 1 7UC CA N SING N N 2 7UC CA C SING N N 3 7UC N CAK SING N N 4 7UC CAK CAG SING N N 5 7UC O C DOUB N N 6 7UC C OXT SING N N 7 7UC CAG CAJ SING N N 8 7UC CAJ OAE DOUB N N 9 7UC CAJ OAC SING N N 10 7UC OAC H1 SING N N 11 7UC CAG H2 SING N N 12 7UC CAG H3 SING N N 13 7UC CAK H4 SING N N 14 7UC CAA H5 SING N N 15 7UC CAA H6 SING N N 16 7UC CAA H7 SING N N 17 7UC N H8 SING N N 18 7UC CA H10 SING N N 19 7UC CA H11 SING N N 20 7UC OXT H12 SING N N 21 # 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 7UC InChI InChI 1.03 "InChI=1S/C6H11NO4/c1-4(2-5(8)9)7-3-6(10)11/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m1/s1" 7UC InChIKey InChI 1.03 VRGLRLBEHJTRMK-SCSAIBSYSA-N 7UC SMILES_CANONICAL CACTVS 3.385 "C[C@H](CC(O)=O)NCC(O)=O" 7UC SMILES CACTVS 3.385 "C[CH](CC(O)=O)NCC(O)=O" 7UC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](CC(=O)O)NCC(=O)O" 7UC SMILES "OpenEye OEToolkits" 2.0.6 "CC(CC(=O)O)NCC(=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 7UC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R})-3-(2-hydroxy-2-oxoethylamino)butanoic 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 7UC "Create component" 2016-12-14 PDBJ 7UC "Initial release" 2017-05-31 RCSB #