data_A0U
# 
_chem_comp.id                                    A0U 
_chem_comp.name                                  "~{tert}-butyl ~{N}-[iminomethyl-[2-[methyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]amino]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H24 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-11-23 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        320.387 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A0U 
_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        7QBM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A0U C4  C1  C 0 1 Y N N N N N -1.232 28.841 -7.604  4.726  -0.020 0.591  C4  A0U 1  
A0U C14 C2  C 0 1 N N N N N N 2.742  34.261 -7.056  -3.260 -1.829 1.840  C14 A0U 2  
A0U C5  C3  C 0 1 Y N N N N N -1.855 29.910 -8.241  5.630  -0.429 -0.372 C5  A0U 3  
A0U C6  C4  C 0 1 Y N N N N N -1.124 31.025 -8.602  5.240  -1.324 -1.350 C6  A0U 4  
A0U C11 C5  C 0 1 N N N N N N 6.341  29.026 -7.074  -1.261 1.540  -2.069 C11 A0U 5  
A0U C7  C6  C 0 1 Y N N N N N 0.228  31.069 -8.340  3.946  -1.810 -1.366 C7  A0U 6  
A0U C8  C7  C 0 1 Y N N N N N 0.854  30.004 -7.710  3.043  -1.402 -0.402 C8  A0U 7  
A0U C9  C8  C 0 1 N N N N N N 3.228  28.037 -6.306  0.597  1.013  0.468  C9  A0U 8  
A0U C10 C9  C 0 1 N N N N N N 4.241  29.010 -5.735  -0.128 2.245  -0.007 C10 A0U 9  
A0U C12 C10 C 0 1 N N N N N N 4.322  31.666 -7.277  -3.099 0.594  0.254  C12 A0U 10 
A0U C13 C11 C 0 1 N N N N N N 3.580  33.846 -8.248  -3.078 -1.792 0.321  C13 A0U 11 
A0U N1  N1  N 0 1 N N N N N N 1.967  28.060 -5.805  1.744  1.133  1.167  N1  A0U 12 
A0U N2  N2  N 0 1 N N N N N N 5.072  29.496 -6.849  -1.336 1.850  -0.736 N2  A0U 13 
A0U C3  C12 C 0 1 Y N N N N N 0.130  28.881 -7.324  3.432  -0.506 0.576  C3  A0U 14 
A0U N3  N3  N 0 1 N N N N N N 6.981  28.178 -6.309  -2.327 1.192  -2.712 N3  A0U 15 
A0U C1  C13 C 0 1 N N N N N N 1.672  28.419 -4.419  2.284  2.462  1.464  C1  A0U 16 
A0U C2  C14 C 0 1 N N N N N N 0.803  27.709 -6.635  2.449  -0.065 1.629  C2  A0U 17 
A0U O1  O1  O 0 1 N N N N N N 3.563  27.315 -7.246  0.150  -0.087 0.222  O1  A0U 18 
A0U N4  N4  N 0 1 N N N N N N 4.552  30.420 -7.739  -2.568 1.789  -0.071 N4  A0U 19 
A0U O2  O2  O 0 1 N N N N N N 4.636  32.031 -6.175  -4.167 0.541  0.831  O2  A0U 20 
A0U O3  O3  O 0 1 N N N N N N 3.738  32.376 -8.256  -2.447 -0.541 -0.060 O3  A0U 21 
A0U C15 C15 C 0 1 N N N N N N 2.875  34.203 -9.529  -2.196 -2.963 -0.116 C15 A0U 22 
A0U C16 C16 C 0 1 N N N N N N 4.934  34.512 -8.218  -4.444 -1.901 -0.359 C16 A0U 23 
A0U H1  H1  H 0 1 N N N N N N -1.811 27.973 -7.325  5.032  0.677  1.358  H1  A0U 24 
A0U H2  H2  H 0 1 N N N N N N 3.268  33.995 -6.127  -3.734 -2.768 2.126  H2  A0U 25 
A0U H3  H3  H 0 1 N N N N N N 2.576  35.348 -7.085  -2.287 -1.751 2.324  H3  A0U 26 
A0U H4  H4  H 0 1 N N N N N N 1.773  33.742 -7.090  -3.889 -0.995 2.151  H4  A0U 27 
A0U H5  H5  H 0 1 N N N N N N -2.913 29.868 -8.454  6.641  -0.049 -0.359 H5  A0U 28 
A0U H6  H6  H 0 1 N N N N N N -1.610 31.858 -9.087  5.946  -1.643 -2.103 H6  A0U 29 
A0U H7  H7  H 0 1 N N N N N N 6.854  29.385 -7.954  -0.312 1.588  -2.582 H7  A0U 30 
A0U H8  H8  H 0 1 N N N N N N 0.803  31.937 -8.627  3.641  -2.509 -2.131 H8  A0U 31 
A0U H9  H9  H 0 1 N N N N N N 1.916  30.047 -7.517  2.032  -1.781 -0.414 H9  A0U 32 
A0U H10 H10 H 0 1 N N N N N N 4.872  28.501 -4.991  -0.406 2.857  0.851  H10 A0U 33 
A0U H11 H11 H 0 1 N N N N N N 3.722  29.855 -5.259  0.523  2.819  -0.666 H11 A0U 34 
A0U H12 H12 H 0 1 N N N N N N 7.894  27.972 -6.661  -2.274 0.972  -3.656 H12 A0U 35 
A0U H13 H13 H 0 1 N N N N N N 2.608  28.661 -3.895  1.882  2.814  2.414  H13 A0U 36 
A0U H14 H14 H 0 1 N N N N N N 1.005  29.294 -4.401  3.371  2.406  1.528  H14 A0U 37 
A0U H15 H15 H 0 1 N N N N N N 1.180  27.572 -3.918  2.002  3.155  0.671  H15 A0U 38 
A0U H16 H16 H 0 1 N N N N N N 0.059  27.219 -5.990  2.982  0.161  2.552  H16 A0U 39 
A0U H17 H17 H 0 1 N N N N N N 1.137  27.003 -7.410  1.729  -0.863 1.811  H17 A0U 40 
A0U H18 H18 H 0 1 N N N N N N 4.355  30.173 -8.688  -3.038 2.607  0.155  H18 A0U 41 
A0U H19 H19 H 0 1 N N N N N N 2.730  35.292 -9.577  -2.066 -2.936 -1.198 H19 A0U 42 
A0U H20 H20 H 0 1 N N N N N N 3.483  33.876 -10.385 -1.222 -2.885 0.368  H20 A0U 43 
A0U H21 H21 H 0 1 N N N N N N 1.897  33.701 -9.561  -2.670 -3.902 0.170  H21 A0U 44 
A0U H22 H22 H 0 1 N N N N N N 5.450  34.252 -7.282  -5.073 -1.067 -0.048 H22 A0U 45 
A0U H23 H23 H 0 1 N N N N N N 5.531  34.167 -9.075  -4.315 -1.875 -1.441 H23 A0U 46 
A0U H24 H24 H 0 1 N N N N N N 4.807  35.603 -8.276  -4.918 -2.840 -0.073 H24 A0U 47 
# 
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 
A0U C15 C13 SING N N 1  
A0U C6  C7  DOUB Y N 2  
A0U C6  C5  SING Y N 3  
A0U C7  C8  SING Y N 4  
A0U O3  C13 SING N N 5  
A0U O3  C12 SING N N 6  
A0U C13 C16 SING N N 7  
A0U C13 C14 SING N N 8  
A0U C5  C4  DOUB Y N 9  
A0U N4  C12 SING N N 10 
A0U N4  N2  SING N N 11 
A0U C8  C3  DOUB Y N 12 
A0U C4  C3  SING Y N 13 
A0U C3  C2  SING N N 14 
A0U C12 O2  DOUB N N 15 
A0U O1  C9  DOUB N N 16 
A0U C11 N2  SING N N 17 
A0U C11 N3  DOUB N N 18 
A0U N2  C10 SING N N 19 
A0U C2  N1  SING N N 20 
A0U C9  N1  SING N N 21 
A0U C9  C10 SING N N 22 
A0U N1  C1  SING N N 23 
A0U C4  H1  SING N N 24 
A0U C14 H2  SING N N 25 
A0U C14 H3  SING N N 26 
A0U C14 H4  SING N N 27 
A0U C5  H5  SING N N 28 
A0U C6  H6  SING N N 29 
A0U C11 H7  SING N N 30 
A0U C7  H8  SING N N 31 
A0U C8  H9  SING N N 32 
A0U C10 H10 SING N N 33 
A0U C10 H11 SING N N 34 
A0U N3  H12 SING N N 35 
A0U C1  H13 SING N N 36 
A0U C1  H14 SING N N 37 
A0U C1  H15 SING N N 38 
A0U C2  H16 SING N N 39 
A0U C2  H17 SING N N 40 
A0U N4  H18 SING N N 41 
A0U C15 H19 SING N N 42 
A0U C15 H20 SING N N 43 
A0U C15 H21 SING N N 44 
A0U C16 H22 SING N N 45 
A0U C16 H23 SING N N 46 
A0U C16 H24 SING N N 47 
# 
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 
A0U InChI            InChI                1.06  "InChI=1S/C16H24N4O3/c1-16(2,3)23-15(22)18-20(12-17)11-14(21)19(4)10-13-8-6-5-7-9-13/h5-9,12,17H,10-11H2,1-4H3,(H,18,22)/b17-12+" 
A0U InChIKey         InChI                1.06  NNHMMRHKBKUPKO-SFQUDFHCSA-N                                                                                                       
A0U SMILES_CANONICAL CACTVS               3.385 "CN(Cc1ccccc1)C(=O)CN(NC(=O)OC(C)(C)C)C=N"                                                                                        
A0U SMILES           CACTVS               3.385 "CN(Cc1ccccc1)C(=O)CN(NC(=O)OC(C)(C)C)C=N"                                                                                        
A0U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C/N(CC(=O)N(C)Cc1ccccc1)NC(=O)OC(C)(C)C"                                                                                   
A0U SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)NN(CC(=O)N(C)Cc1ccccc1)C=N"                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A0U 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{tert}-butyl ~{N}-[iminomethyl-[2-[methyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]amino]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A0U "Create component"  2021-11-23 PDBE 
A0U "Initial release"   2022-01-26 RCSB 
A0U "Modify descriptor" 2022-08-22 RCSB 
A0U "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A0U 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C11 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
