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 
# 
