data_A5U # _chem_comp.id A5U _chem_comp.name "methyl (2S)-2-azanyl-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H22 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-02 _chem_comp.pdbx_modified_date 2019-01-25 _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 246.303 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A5U _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 6IH0 _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 A5U C10 C1 C 0 1 N N N -13.689 5.322 23.187 -1.123 1.207 1.412 C10 A5U 1 A5U C11 C2 C 0 1 N N N -17.969 6.722 22.417 3.510 -0.454 -0.015 C11 A5U 2 A5U C12 C3 C 0 1 N N N -12.447 2.796 21.997 -2.815 -0.656 -0.064 C12 A5U 3 A5U C13 C4 C 0 1 N N N -15.857 6.313 21.687 1.228 0.239 -0.110 C13 A5U 4 A5U C14 C5 C 0 1 N N N -18.321 8.185 22.300 4.016 0.862 -0.609 C14 A5U 5 A5U C15 C6 C 0 1 N N N -18.562 5.940 21.249 4.400 -1.604 -0.490 C15 A5U 6 A5U C16 C7 C 0 1 N N N -18.445 6.128 23.710 3.553 -0.374 1.513 C16 A5U 7 A5U C17 C8 C 0 1 N N N -10.597 3.136 20.527 -2.727 -3.035 0.043 C17 A5U 8 A5U C7 C9 C 0 1 N N N -14.177 4.556 21.951 -1.055 1.090 -0.112 C7 A5U 9 A5U C8 C10 C 0 1 N N S -13.946 3.036 22.116 -2.425 0.675 -0.653 C8 A5U 10 A5U C9 C11 C 0 1 N N N -13.435 5.042 20.705 -0.659 2.442 -0.709 C9 A5U 11 A5U N5 N1 N 0 1 N N N -15.574 4.870 21.722 -0.058 0.083 -0.481 N5 A5U 12 A5U N6 N2 N 0 1 N N N -14.399 2.599 23.412 -3.424 1.686 -0.282 N6 A5U 13 A5U O1 O1 O 0 1 N N N -16.608 6.764 22.726 2.144 -0.687 -0.449 O1 A5U 14 A5U O2 O2 O 0 1 N N N -11.840 2.499 20.746 -2.307 -1.790 -0.574 O2 A5U 15 A5U O3 O3 O 0 1 N N N -11.776 2.867 22.969 -3.584 -0.703 0.866 O3 A5U 16 A5U O4 O4 O 0 1 N N N -15.492 7.096 20.869 1.560 1.216 0.532 O4 A5U 17 A5U H1 H1 H 0 1 N N N -14.228 4.965 24.077 -1.405 0.244 1.838 H1 A5U 18 A5U H2 H2 H 0 1 N N N -12.610 5.154 23.320 -0.147 1.502 1.797 H2 A5U 19 A5U H3 H3 H 0 1 N N N -13.878 6.397 23.050 -1.864 1.957 1.687 H3 A5U 20 A5U H4 H4 H 0 1 N N N -17.887 8.736 23.148 3.382 1.681 -0.270 H4 A5U 21 A5U H5 H5 H 0 1 N N N -17.917 8.585 21.358 5.041 1.037 -0.283 H5 A5U 22 A5U H6 H6 H 0 1 N N N -19.415 8.301 22.309 3.985 0.805 -1.697 H6 A5U 23 A5U H7 H7 H 0 1 N N N -18.298 4.877 21.347 4.369 -1.661 -1.578 H7 A5U 24 A5U H8 H8 H 0 1 N N N -19.657 6.048 21.254 5.425 -1.429 -0.164 H8 A5U 25 A5U H9 H9 H 0 1 N N N -18.159 6.332 20.303 4.039 -2.541 -0.067 H9 A5U 26 A5U H10 H10 H 0 1 N N N -18.018 6.692 24.552 3.192 -1.311 1.936 H10 A5U 27 A5U H11 H11 H 0 1 N N N -19.543 6.179 23.754 4.578 -0.198 1.839 H11 A5U 28 A5U H12 H12 H 0 1 N N N -18.124 5.078 23.771 2.918 0.446 1.851 H12 A5U 29 A5U H13 H13 H 0 1 N N N -10.206 2.848 19.540 -2.442 -3.034 1.095 H13 A5U 30 A5U H14 H14 H 0 1 N N N -10.733 4.227 20.564 -3.809 -3.135 -0.041 H14 A5U 31 A5U H15 H15 H 0 1 N N N -9.885 2.829 21.307 -2.245 -3.872 -0.463 H15 A5U 32 A5U H16 H16 H 0 1 N N N -14.473 2.497 21.314 -2.377 0.593 -1.739 H16 A5U 33 A5U H17 H17 H 0 1 N N N -12.360 4.833 20.813 -1.401 3.192 -0.435 H17 A5U 34 A5U H18 H18 H 0 1 N N N -13.823 4.518 19.819 0.316 2.738 -0.324 H18 A5U 35 A5U H19 H19 H 0 1 N N N -13.588 6.125 20.586 -0.611 2.360 -1.795 H19 A5U 36 A5U H20 H20 H 0 1 N N N -16.279 4.171 21.599 -0.324 -0.697 -0.994 H20 A5U 37 A5U H21 H21 H 0 1 N N N -14.244 1.616 23.506 -4.325 1.468 -0.683 H21 A5U 38 A5U H22 H22 H 0 1 N N N -13.892 3.085 24.124 -3.488 1.781 0.720 H22 A5U 39 # 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 A5U C17 O2 SING N N 1 A5U C9 C7 SING N N 2 A5U O2 C12 SING N N 3 A5U O4 C13 DOUB N N 4 A5U C15 C11 SING N N 5 A5U C13 N5 SING N N 6 A5U C13 O1 SING N N 7 A5U N5 C7 SING N N 8 A5U C7 C8 SING N N 9 A5U C7 C10 SING N N 10 A5U C12 C8 SING N N 11 A5U C12 O3 DOUB N N 12 A5U C8 N6 SING N N 13 A5U C14 C11 SING N N 14 A5U C11 O1 SING N N 15 A5U C11 C16 SING N N 16 A5U C10 H1 SING N N 17 A5U C10 H2 SING N N 18 A5U C10 H3 SING N N 19 A5U C14 H4 SING N N 20 A5U C14 H5 SING N N 21 A5U C14 H6 SING N N 22 A5U C15 H7 SING N N 23 A5U C15 H8 SING N N 24 A5U C15 H9 SING N N 25 A5U C16 H10 SING N N 26 A5U C16 H11 SING N N 27 A5U C16 H12 SING N N 28 A5U C17 H13 SING N N 29 A5U C17 H14 SING N N 30 A5U C17 H15 SING N N 31 A5U C8 H16 SING N N 32 A5U C9 H17 SING N N 33 A5U C9 H18 SING N N 34 A5U C9 H19 SING N N 35 A5U N5 H20 SING N N 36 A5U N6 H21 SING N N 37 A5U N6 H22 SING N N 38 # 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 A5U InChI InChI 1.03 "InChI=1S/C11H22N2O4/c1-10(2,3)17-9(15)13-11(4,5)7(12)8(14)16-6/h7H,12H2,1-6H3,(H,13,15)/t7-/m1/s1" A5U InChIKey InChI 1.03 UTWVEOUYCGZORL-SSDOTTSWSA-N A5U SMILES_CANONICAL CACTVS 3.385 "COC(=O)[C@@H](N)C(C)(C)NC(=O)OC(C)(C)C" A5U SMILES CACTVS 3.385 "COC(=O)[CH](N)C(C)(C)NC(=O)OC(C)(C)C" A5U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(=O)NC(C)(C)[C@@H](C(=O)OC)N" A5U SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(=O)NC(C)(C)C(C(=O)OC)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 A5U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl (2~{S})-2-azanyl-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A5U "Create component" 2018-10-02 PDBJ A5U "Initial release" 2019-01-30 RCSB #