data_HNU
# 
_chem_comp.id                                    HNU 
_chem_comp.name                                  "(2~{S})-2-acetamido-~{N}-prop-2-enyl-pentanediamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H17 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-07 
_chem_comp.pdbx_modified_date                    2022-11-18 
_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                        227.260 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HNU 
_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        7R0Y 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
HNU C4  C1  C 0 1 N N N -26.797 30.181 8.551  -1.266 -0.566 0.306  C4  HNU 1  
HNU C5  C2  C 0 1 N N S -28.234 30.758 8.536  0.100  -0.357 0.905  C5  HNU 2  
HNU C6  C3  C 0 1 N N N -29.073 30.321 9.751  0.883  0.645  0.054  C6  HNU 3  
HNU C7  C4  C 0 1 N N N -28.435 30.655 11.092 2.221  0.952  0.729  C7  HNU 4  
HNU C8  C5  C 0 1 N N N -28.004 29.502 11.970 2.992  1.939  -0.110 C8  HNU 5  
HNU C9  C6  C 0 1 N N N -30.185 29.961 7.132  1.064  -2.301 -0.205 C9  HNU 6  
HNU C10 C7  C 0 1 N N N -31.225 30.789 7.831  1.803  -3.614 -0.168 C10 HNU 7  
HNU N1  N1  N 0 1 N N N -25.674 30.708 8.939  -2.244 0.334  0.527  N1  HNU 8  
HNU N2  N2  N 0 1 N N N -28.976 28.738 12.452 4.208  2.358  0.291  N2  HNU 9  
HNU C3  C8  C 0 1 N N N -24.488 30.523 8.234  -3.573 0.131  -0.056 C3  HNU 10 
HNU N3  N3  N 0 1 N N N -28.899 30.349 7.294  0.818  -1.634 0.941  N3  HNU 11 
HNU C1  C9  C 0 1 N N N -22.651 30.116 9.771  -5.095 1.967  -0.581 C1  HNU 12 
HNU C2  C10 C 0 1 N N N -23.046 30.655 8.612  -4.475 1.271  0.340  C2  HNU 13 
HNU O1  O1  O 0 1 N N N -26.548 29.046 8.060  -1.485 -1.543 -0.380 O1  HNU 14 
HNU O2  O2  O 0 1 N N N -26.814 29.327 12.257 2.517  2.355  -1.145 O2  HNU 15 
HNU O3  O3  O 0 1 N N N -30.494 29.004 6.425  0.690  -1.845 -1.264 O3  HNU 16 
HNU H1  H1  H 0 1 N N N -28.157 31.855 8.554  -0.003 0.030  1.919  H1  HNU 17 
HNU H2  H2  H 0 1 N N N -30.050 30.824 9.697  1.063  0.220  -0.934 H2  HNU 18 
HNU H3  H3  H 0 1 N N N -29.218 29.232 9.698  0.307  1.564  -0.046 H3  HNU 19 
HNU H4  H4  H 0 1 N N N -27.543 31.265 10.889 2.041  1.377  1.716  H4  HNU 20 
HNU H5  H5  H 0 1 N N N -29.163 31.249 11.664 2.797  0.032  0.828  H5  HNU 21 
HNU H6  H6  H 0 1 N N N -32.225 30.395 7.598  1.088  -4.430 -0.060 H6  HNU 22 
HNU H7  H7  H 0 1 N N N -31.058 30.747 8.917  2.362  -3.742 -1.095 H7  HNU 23 
HNU H8  H8  H 0 1 N N N -31.153 31.832 7.490  2.492  -3.620 0.676  H8  HNU 24 
HNU H9  H9  H 0 1 N N N -25.662 31.264 9.770  -2.068 1.117  1.072  H9  HNU 25 
HNU H10 H10 H 0 1 N N N -28.759 27.985 13.074 4.588  2.025  1.119  H10 HNU 26 
HNU H11 H11 H 0 1 N N N -29.926 28.915 12.194 4.704  2.993  -0.249 H11 HNU 27 
HNU H12 H12 H 0 1 N N N -24.590 31.210 7.381  -3.491 0.093  -1.142 H12 HNU 28 
HNU H13 H13 H 0 1 N N N -24.563 29.484 7.880  -3.991 -0.807 0.311  H13 HNU 29 
HNU H14 H14 H 0 1 N N N -28.334 30.358 6.469  1.117  -1.999 1.788  H14 HNU 30 
HNU H15 H15 H 0 1 N N N -23.365 29.606 10.400 -4.959 1.723  -1.624 H15 HNU 31 
HNU H16 H16 H 0 1 N N N -21.618 30.191 10.077 -5.741 2.784  -0.297 H16 HNU 32 
HNU H17 H17 H 0 1 N N N -22.346 31.169 7.970  -4.611 1.515  1.384  H17 HNU 33 
# 
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 
HNU O3  C9  DOUB N N 1  
HNU C9  N3  SING N N 2  
HNU C9  C10 SING N N 3  
HNU N3  C5  SING N N 4  
HNU O1  C4  DOUB N N 5  
HNU C3  C2  SING N N 6  
HNU C3  N1  SING N N 7  
HNU C5  C4  SING N N 8  
HNU C5  C6  SING N N 9  
HNU C4  N1  SING N N 10 
HNU C2  C1  DOUB N N 11 
HNU C6  C7  SING N N 12 
HNU C7  C8  SING N N 13 
HNU C8  O2  DOUB N N 14 
HNU C8  N2  SING N N 15 
HNU C5  H1  SING N N 16 
HNU C6  H2  SING N N 17 
HNU C6  H3  SING N N 18 
HNU C7  H4  SING N N 19 
HNU C7  H5  SING N N 20 
HNU C10 H6  SING N N 21 
HNU C10 H7  SING N N 22 
HNU C10 H8  SING N N 23 
HNU N1  H9  SING N N 24 
HNU N2  H10 SING N N 25 
HNU N2  H11 SING N N 26 
HNU C3  H12 SING N N 27 
HNU C3  H13 SING N N 28 
HNU N3  H14 SING N N 29 
HNU C1  H15 SING N N 30 
HNU C1  H16 SING N N 31 
HNU C2  H17 SING N N 32 
# 
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 
HNU InChI            InChI                1.06  "InChI=1S/C10H17N3O3/c1-3-6-12-10(16)8(13-7(2)14)4-5-9(11)15/h3,8H,1,4-6H2,2H3,(H2,11,15)(H,12,16)(H,13,14)/t8-/m0/s1" 
HNU InChIKey         InChI                1.06  HRGCJYNJCSFORH-QMMMGPOBSA-N                                                                                            
HNU SMILES_CANONICAL CACTVS               3.385 "CC(=O)N[C@@H](CCC(N)=O)C(=O)NCC=C"                                                                                    
HNU SMILES           CACTVS               3.385 "CC(=O)N[CH](CCC(N)=O)C(=O)NCC=C"                                                                                      
HNU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N[C@@H](CCC(=O)N)C(=O)NCC=C"                                                                                    
HNU SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NC(CCC(=O)N)C(=O)NCC=C"                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           HNU 
_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        "(2~{S})-2-acetamido-~{N}-prop-2-enyl-pentanediamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HNU "Create component"  2022-02-07 PDBE 
HNU "Modify descriptor" 2022-08-22 RCSB 
HNU "Initial release"   2022-11-23 RCSB 
# 
