data_SJ2
# 
_chem_comp.id                                    SJ2 
_chem_comp.name                                  "~{N}-[(2~{S})-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-~{N}-methyl-ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H20 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-11-16 
_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                        216.281 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SJ2 
_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        7AZ7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              N 
# 
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 
SJ2 C1  C1  C 0 1 N N N N N N 2.629  16.228 26.206 2.325  -0.037 -1.657 C1  SJ2 1  
SJ2 C2  C2  C 0 1 N N N N N N 3.598  18.231 27.273 2.424  1.612  0.135  C2  SJ2 2  
SJ2 C3  C3  C 0 1 N N N N N N 4.151  18.918 28.491 2.840  2.641  -0.885 C3  SJ2 3  
SJ2 O4  O1  O 0 1 N N N N N N 3.575  18.856 26.219 2.306  1.926  1.300  O4  SJ2 4  
SJ2 O   O2  O 0 1 N N N N N N 4.250  14.937 30.251 2.786  -2.477 -0.488 O   SJ2 5  
SJ2 N   N1  N 0 1 N N N N N N 3.164  16.949 27.371 2.182  0.343  -0.249 N   SJ2 6  
SJ2 CA  C4  C 0 1 N N S N N N 3.157  16.266 28.694 1.777  -0.658 0.742  CA  SJ2 7  
SJ2 C   C5  C 0 1 N N N N N N 4.208  15.196 28.920 2.801  -1.794 0.767  C   SJ2 8  
SJ2 CB  C6  C 0 1 N N N N N N 1.749  15.740 28.987 0.403  -1.218 0.370  CB  SJ2 9  
SJ2 CG  C7  C 0 1 N N N N N N 0.867  16.890 29.464 -0.644 -0.106 0.465  CG  SJ2 10 
SJ2 CD  C8  C 0 1 N N N N N N -0.518 16.525 29.775 -2.018 -0.666 0.093  CD  SJ2 11 
SJ2 NE  N2  N 0 1 N N N N N N -1.295 16.477 30.761 -3.020 0.398  0.185  NE  SJ2 12 
SJ2 CZ  C9  C 0 1 N N N N N N -2.132 17.246 31.465 -4.337 0.130  -0.106 CZ  SJ2 13 
SJ2 NH1 N3  N 0 1 N N N N N N -3.164 16.691 32.158 -5.278 1.129  -0.020 NH1 SJ2 14 
SJ2 NH2 N4  N 0 1 N N N N N N -2.039 18.589 31.579 -4.693 -1.072 -0.464 NH2 SJ2 15 
SJ2 H1  H1  H 0 1 N N N N N N 2.338  15.211 26.506 3.346  -0.368 -1.842 H1  SJ2 16 
SJ2 H2  H2  H 0 1 N N N N N N 1.749  16.762 25.817 1.633  -0.847 -1.886 H2  SJ2 17 
SJ2 H3  H3  H 0 1 N N N N N N 3.400  16.173 25.423 2.101  0.822  -2.289 H3  SJ2 18 
SJ2 H4  H4  H 0 1 N N N N N N 4.467  19.938 28.226 2.062  2.738  -1.642 H4  SJ2 19 
SJ2 H5  H5  H 0 1 N N N N N N 3.375  18.966 29.269 2.989  3.601  -0.391 H5  SJ2 20 
SJ2 H6  H6  H 0 1 N N N N N N 5.015  18.353 28.870 3.770  2.327  -1.358 H6  SJ2 21 
SJ2 H7  H7  H 0 1 N N N N N N 4.902  14.268 30.423 3.412  -3.212 -0.543 H7  SJ2 22 
SJ2 H8  H8  H 0 1 N N N N N N 3.350  17.045 29.446 1.725  -0.193 1.727  H8  SJ2 23 
SJ2 H9  H9  H 0 1 N N N N N N 3.939  14.283 28.369 2.549  -2.493 1.565  H9  SJ2 24 
SJ2 H10 H10 H 0 1 N N N N N N 5.189  15.556 28.577 3.795  -1.383 0.945  H10 SJ2 25 
SJ2 H11 H11 H 0 1 N N N N N N 1.322  15.305 28.071 0.432  -1.603 -0.650 H11 SJ2 26 
SJ2 H12 H12 H 0 1 N N N N N N 1.801  14.969 29.769 0.141  -2.024 1.055  H12 SJ2 27 
SJ2 H13 H13 H 0 1 N N N N N N 1.320  17.312 30.373 -0.673 0.279  1.485  H13 SJ2 28 
SJ2 H14 H14 H 0 1 N N N N N N 0.848  17.655 28.674 -0.382 0.700  -0.220 H14 SJ2 29 
SJ2 H15 H15 H 0 1 N N N N N N -1.077 17.176 29.086 -1.989 -1.051 -0.927 H15 SJ2 30 
SJ2 H16 H16 H 0 1 N N N N N N -0.558 15.487 29.413 -2.280 -1.472 0.778  H16 SJ2 31 
SJ2 H17 H17 H 0 1 N N N N N N -1.284 15.555 31.149 -2.755 1.293  0.451  H17 SJ2 32 
SJ2 H18 H18 H 0 1 N N N N N N -3.777 17.272 32.694 -5.012 2.023  0.246  H18 SJ2 33 
SJ2 H19 H19 H 0 1 N N N N N N -3.310 15.702 32.131 -6.207 0.939  -0.225 H19 SJ2 34 
SJ2 H20 H20 H 0 1 N N N N N N -2.756 18.966 32.165 -5.622 -1.262 -0.669 H20 SJ2 35 
# 
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 
SJ2 C1  N   SING N N 1  
SJ2 O4  C2  DOUB N N 2  
SJ2 C2  N   SING N N 3  
SJ2 C2  C3  SING N N 4  
SJ2 N   CA  SING N N 5  
SJ2 CA  C   SING N N 6  
SJ2 CA  CB  SING N N 7  
SJ2 C   O   SING N N 8  
SJ2 CB  CG  SING N N 9  
SJ2 CG  CD  SING N N 10 
SJ2 CD  NE  SING N N 11 
SJ2 NE  CZ  SING N N 12 
SJ2 CZ  NH2 DOUB N N 13 
SJ2 CZ  NH1 SING N N 14 
SJ2 C1  H1  SING N N 15 
SJ2 C1  H2  SING N N 16 
SJ2 C1  H3  SING N N 17 
SJ2 C3  H4  SING N N 18 
SJ2 C3  H5  SING N N 19 
SJ2 C3  H6  SING N N 20 
SJ2 O   H7  SING N N 21 
SJ2 CA  H8  SING N N 22 
SJ2 C   H9  SING N N 23 
SJ2 C   H10 SING N N 24 
SJ2 CB  H11 SING N N 25 
SJ2 CB  H12 SING N N 26 
SJ2 CG  H13 SING N N 27 
SJ2 CG  H14 SING N N 28 
SJ2 CD  H15 SING N N 29 
SJ2 CD  H16 SING N N 30 
SJ2 NE  H17 SING N N 31 
SJ2 NH1 H18 SING N N 32 
SJ2 NH1 H19 SING N N 33 
SJ2 NH2 H20 SING N N 34 
# 
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 
SJ2 InChI            InChI                1.03  "InChI=1S/C9H20N4O2/c1-7(15)13(2)8(6-14)4-3-5-12-9(10)11/h8,14H,3-6H2,1-2H3,(H4,10,11,12)/t8-/m0/s1" 
SJ2 InChIKey         InChI                1.03  FVJAWAIBRGBBJT-QMMMGPOBSA-N                                                                          
SJ2 SMILES_CANONICAL CACTVS               3.385 "CN([C@H](CO)CCCNC(N)=N)C(C)=O"                                                                      
SJ2 SMILES           CACTVS               3.385 "CN([CH](CO)CCCNC(N)=N)C(C)=O"                                                                       
SJ2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/N)\NCCC[C@@H](CO)N(C)C(=O)C"                                                               
SJ2 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)N(C)C(CCCNC(=N)N)CO"                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           SJ2 
_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        "~{N}-[(2~{S})-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-~{N}-methyl-ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
SJ2 "Create component" 2020-11-16 PDBE 
SJ2 "Initial release"  2021-12-01 RCSB 
SJ2 "Modify PCM"       2024-09-27 PDBE 
# 
