data_IJI
# 
_chem_comp.id                                    IJI 
_chem_comp.name                                  "(2~{S})-2-acetamido-5-carbamimidamido-~{N}-prop-2-enyl-pentanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H19 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-03-22 
_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                        253.301 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IJI 
_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        7Z9S 
_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 
IJI C4  C1  C 0 1 N N N -25.804 30.635 8.297  -2.180 0.444  -0.289 C4  IJI 1  
IJI C5  C2  C 0 1 N N S -27.269 30.320 7.984  -0.950 0.132  0.523  C5  IJI 2  
IJI C6  C3  C 0 1 N N N -28.379 31.219 8.564  0.300  0.440  -0.305 C6  IJI 3  
IJI C11 C4  C 0 1 N N N -27.045 27.760 6.446  -0.963 -3.691 0.307  C11 IJI 4  
IJI C7  C5  C 0 1 N N N -28.605 31.010 10.058 1.546  0.242  0.560  C7  IJI 5  
IJI C8  C6  C 0 1 N N N -29.454 29.820 10.502 2.796  0.551  -0.268 C8  IJI 6  
IJI C9  C7  C 0 1 N N N -28.018 29.032 12.425 5.237  0.582  0.028  C9  IJI 7  
IJI C10 C8  C 0 1 N N N -27.866 27.986 7.674  -0.958 -2.232 -0.071 C10 IJI 8  
IJI N1  N1  N 0 1 N N N -24.941 30.244 7.410  -2.603 1.709  -0.404 N1  IJI 9  
IJI N2  N2  N 0 1 N N N -28.887 28.825 11.428 3.989  0.361  0.560  N2  IJI 10 
IJI C3  C9  C 0 1 N N N -23.668 29.750 7.625  -3.850 2.015  -0.116 C3  IJI 11 
IJI N3  N3  N 0 1 N N N -28.365 28.659 13.649 6.357  0.404  0.805  N3  IJI 12 
IJI C1  C10 C 0 1 N N N -21.917 29.539 9.211  -6.003 1.313  0.630  C1  IJI 13 
IJI C2  C11 C 0 1 N N N -22.649 30.355 8.474  -4.709 1.035  0.436  C2  IJI 14 
IJI O1  O1  O 0 1 N N N -25.472 31.067 9.416  -2.785 -0.451 -0.844 O1  IJI 15 
IJI N4  N4  N 0 1 N N N -26.796 29.508 12.198 5.359  0.959  -1.214 N4  IJI 16 
IJI N5  N5  N 0 1 N N N -27.506 28.980 8.480  -0.954 -1.287 0.890  N5  IJI 17 
IJI O2  O2  O 0 1 N N N -28.875 27.334 7.905  -0.959 -1.908 -1.240 O2  IJI 18 
IJI H1  H1  H 0 1 N N N -27.383 30.317 6.890  -0.946 0.741  1.427  H1  IJI 19 
IJI H2  H2  H 0 1 N N N -28.100 32.270 8.397  0.342  -0.231 -1.163 H2  IJI 20 
IJI H3  H3  H 0 1 N N N -29.318 31.000 8.035  0.259  1.472  -0.653 H3  IJI 21 
IJI H4  H4  H 0 1 N N N -27.496 26.956 5.845  -0.966 -4.300 -0.597 H4  IJI 22 
IJI H5  H5  H 0 1 N N N -27.010 28.686 5.853  -0.073 -3.916 0.895  H5  IJI 23 
IJI H6  H6  H 0 1 N N N -26.024 27.472 6.736  -1.853 -3.910 0.897  H6  IJI 24 
IJI H7  H7  H 0 1 N N N -27.615 30.896 10.524 1.504  0.914  1.418  H7  IJI 25 
IJI H8  H8  H 0 1 N N N -29.090 31.919 10.444 1.587  -0.790 0.908  H8  IJI 26 
IJI H9  H9  H 0 1 N N N -30.352 30.232 10.986 2.838  -0.120 -1.125 H9  IJI 27 
IJI H10 H10 H 0 1 N N N -29.745 29.278 9.590  2.755  1.583  -0.616 H10 IJI 28 
IJI H12 H12 H 0 1 N N N -29.188 27.880 11.296 3.899  0.080  1.484  H12 IJI 29 
IJI H13 H13 H 0 1 N N N -23.405 28.833 7.118  -4.218 3.013  -0.300 H13 IJI 30 
IJI H15 H15 H 0 1 N N N -27.709 28.736 14.400 6.267  0.123  1.729  H15 IJI 31 
IJI H16 H16 H 0 1 N N N -29.283 28.301 13.821 7.238  0.559  0.429  H16 IJI 32 
IJI H17 H17 H 0 1 N N N -22.087 28.473 9.168  -6.659 0.565  1.051  H17 IJI 33 
IJI H18 H18 H 0 1 N N N -21.149 29.938 9.857  -6.392 2.285  0.366  H18 IJI 34 
IJI H19 H19 H 0 1 N N N -22.499 31.424 8.499  -4.320 0.063  0.700  H19 IJI 35 
IJI H20 H20 H 0 1 N N N -26.243 29.532 13.031 6.239  1.115  -1.590 H20 IJI 36 
IJI H21 H21 H 0 1 N N N -27.396 28.797 9.457  -0.953 -1.546 1.825  H21 IJI 37 
# 
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 
IJI C11 C10 SING N N 1  
IJI N1  C3  DOUB N N 2  
IJI N1  C4  SING N N 3  
IJI C3  C2  SING N N 4  
IJI C10 O2  DOUB N N 5  
IJI C10 N5  SING N N 6  
IJI C5  C4  SING N N 7  
IJI C5  N5  SING N N 8  
IJI C5  C6  SING N N 9  
IJI C4  O1  DOUB N N 10 
IJI C2  C1  DOUB N N 11 
IJI C6  C7  SING N N 12 
IJI C7  C8  SING N N 13 
IJI C8  N2  SING N N 14 
IJI N2  C9  SING N N 15 
IJI N4  C9  DOUB N N 16 
IJI C9  N3  SING N N 17 
IJI C5  H1  SING N N 18 
IJI C6  H2  SING N N 19 
IJI C6  H3  SING N N 20 
IJI C11 H4  SING N N 21 
IJI C11 H5  SING N N 22 
IJI C11 H6  SING N N 23 
IJI C7  H7  SING N N 24 
IJI C7  H8  SING N N 25 
IJI C8  H9  SING N N 26 
IJI C8  H10 SING N N 27 
IJI N2  H12 SING N N 28 
IJI C3  H13 SING N N 29 
IJI N3  H15 SING N N 30 
IJI N3  H16 SING N N 31 
IJI C1  H17 SING N N 32 
IJI C1  H18 SING N N 33 
IJI C2  H19 SING N N 34 
IJI N4  H20 SING N N 35 
IJI N5  H21 SING N N 36 
# 
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 
IJI InChI            InChI                1.06  "InChI=1S/C11H19N5O2/c1-3-6-14-10(18)9(16-8(2)17)5-4-7-15-11(12)13/h3,6,9H,1,4-5,7H2,2H3,(H,16,17)(H4,12,13,15)/b14-6-/t9-/m0/s1" 
IJI InChIKey         InChI                1.06  SPVSLQNYRIRMJN-VYJZUSIPSA-N                                                                                                       
IJI SMILES_CANONICAL CACTVS               3.385 "CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N=CC=C"                                                                                            
IJI SMILES           CACTVS               3.385 "CC(=O)N[CH](CCCNC(N)=N)C(=O)N=CC=C"                                                                                              
IJI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\N)/NCCC[C@@H](C(=O)N=CC=C)NC(=O)C"                                                                                      
IJI SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NC(CCCNC(=N)N)C(=O)N=CC=C"                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           IJI 
_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-5-carbamimidamido-~{N}-prop-2-enylidene-pentanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IJI "Create component"  2022-03-22 PDBE 
IJI "Modify descriptor" 2022-08-22 RCSB 
IJI "Initial release"   2022-11-23 RCSB 
# 
