data_I1V
# 
_chem_comp.id                                    I1V 
_chem_comp.name                                  "(2~{R})-2-azanyl-~{N}'-[(2~{S},6~{R})-6,7-bis(azanyl)-1-oxidanyl-7-oxidanylidene-heptan-2-yl]pentanediamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H25 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-25 
_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                        303.358 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I1V 
_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        8PXZ 
_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 
I1V C10 C1  C 0 1 N N S N N N 36.195 32.159 8.027  -0.689 -2.104 0.451  C10 I1V 1  
I1V C13 C2  C 0 1 N N N N N N 39.604 32.468 7.009  -3.962 -0.127 -0.007 C13 I1V 2  
I1V C02 C3  C 0 1 N N R N N N 33.884 35.817 10.783 4.590  1.080  -0.613 C02 I1V 3  
I1V C03 C4  C 0 1 N N N N N N 33.401 35.860 12.242 5.911  1.187  0.105  C03 I1V 4  
I1V C06 C5  C 0 1 N N N N N N 32.878 35.030 9.935  3.647  0.179  0.187  C06 I1V 5  
I1V C07 C6  C 0 1 N N N N N N 33.512 33.958 9.020  2.352  -0.031 -0.601 C07 I1V 6  
I1V C08 C7  C 0 1 N N N N N N 34.523 33.149 9.825  1.423  -0.918 0.186  C08 I1V 7  
I1V C11 C8  C 0 1 N N N N N N 37.109 32.959 7.178  -2.134 -1.831 0.029  C11 I1V 8  
I1V C12 C9  C 0 1 N N N N N N 38.221 32.190 6.381  -2.517 -0.400 0.415  C12 I1V 9  
I1V C14 C10 C 0 1 N N R N N N 40.883 31.859 6.392  -4.344 1.303  0.379  C14 I1V 10 
I1V C16 C11 C 0 1 N N N N N N 40.975 32.047 4.881  -5.802 1.533  0.076  C16 I1V 11 
I1V C19 C12 C 0 1 N N N N N N 37.275 31.319 8.787  -0.347 -3.570 0.179  C19 I1V 12 
I1V N01 N1  N 0 1 N N N N N N 34.034 37.170 10.253 3.996  2.416  -0.746 N01 I1V 13 
I1V N04 N2  N 0 1 N N N N N N 34.120 35.112 13.262 6.819  0.197  -0.003 N04 I1V 14 
I1V N09 N3  N 0 1 N N N N N N 35.675 32.404 9.360  0.214  -1.241 -0.315 N09 I1V 15 
I1V N15 N4  N 0 1 N N N N N N 40.925 30.444 6.772  -3.529 2.252  -0.391 N15 I1V 16 
I1V N17 N5  N 0 1 N N N N N N 42.234 32.515 4.319  -6.746 1.086  0.928  N17 I1V 17 
I1V O05 O1  O 0 1 N N N N N N 32.453 36.507 12.554 6.157  2.164  0.780  O05 I1V 18 
I1V O18 O2  O 0 1 N N N N N N 40.059 31.831 4.195  -6.127 2.118  -0.936 O18 I1V 19 
I1V O26 O3  O 0 1 N N N N N N 38.146 32.052 9.230  -0.607 -3.874 -1.193 O26 I1V 20 
I1V O27 O4  O 0 1 N N N N N N 34.399 33.163 10.983 1.763  -1.341 1.271  O27 I1V 21 
I1V H1  H1  H 0 1 N N N N N N 35.540 31.507 7.430  -0.576 -1.895 1.515  H1  I1V 22 
I1V H2  H2  H 0 1 N N N N N N 39.740 33.560 7.002  -4.055 -0.250 -1.086 H2  I1V 23 
I1V H3  H3  H 0 1 N N N N N N 39.555 32.112 8.049  -4.626 -0.829 0.497  H3  I1V 24 
I1V H4  H4  H 0 1 N N N N N N 34.853 35.298 10.750 4.748  0.652  -1.603 H4  I1V 25 
I1V H5  H5  H 0 1 N N N N N N 32.331 35.743 9.301  4.126  -0.784 0.362  H5  I1V 26 
I1V H6  H6  H 0 1 N N N N N N 32.174 34.528 10.615 3.418  0.650  1.143  H6  I1V 27 
I1V H7  H7  H 0 1 N N N N N N 34.020 34.448 8.176  1.873  0.933  -0.776 H7  I1V 28 
I1V H8  H8  H 0 1 N N N N N N 32.727 33.290 8.637  2.581  -0.502 -1.557 H8  I1V 29 
I1V H9  H9  H 0 1 N N N N N N 37.615 33.684 7.832  -2.227 -1.953 -1.050 H9  I1V 30 
I1V H10 H10 H 0 1 N N N N N N 36.490 33.496 6.444  -2.799 -2.533 0.533  H10 I1V 31 
I1V H11 H11 H 0 1 N N N N N N 38.221 32.529 5.335  -1.852 0.302  -0.089 H11 I1V 32 
I1V H12 H12 H 0 1 N N N N N N 38.015 31.110 6.416  -2.424 -0.278 1.494  H12 I1V 33 
I1V H13 H13 H 0 1 N N N N N N 41.745 32.369 6.847  -4.167 1.452  1.444  H13 I1V 34 
I1V H14 H14 H 0 1 N N N N N N 36.797 30.780 9.618  0.707  -3.743 0.396  H14 I1V 35 
I1V H15 H15 H 0 1 N N N N N N 37.728 30.596 8.093  -0.959 -4.210 0.815  H15 I1V 36 
I1V H16 H16 H 0 1 N N N N N N 34.691 37.676 10.811 3.140  2.380  -1.281 H16 I1V 37 
I1V H17 H17 H 0 1 N N N N N N 34.364 37.124 9.310  3.839  2.834  0.159  H17 I1V 38 
I1V H19 H19 H 0 1 N N N N N N 33.816 35.145 14.214 6.622  -0.585 -0.543 H19 I1V 39 
I1V H20 H20 H 0 1 N N N N N N 34.918 34.565 13.011 7.669  0.266  0.459  H20 I1V 40 
I1V H21 H21 H 0 1 N N N N N N 36.210 31.981 10.091 -0.058 -0.903 -1.182 H21 I1V 41 
I1V H22 H22 H 0 1 N N N N N N 40.862 30.364 7.767  -3.675 2.134  -1.382 H22 I1V 42 
I1V H23 H23 H 0 1 N N N N N N 40.157 29.963 6.350  -3.716 3.202  -0.108 H23 I1V 43 
I1V H25 H25 H 0 1 N N N N N N 42.320 32.655 3.333  -6.487 0.618  1.737  H25 I1V 44 
I1V H26 H26 H 0 1 N N N N N N 43.013 32.697 4.919  -7.685 1.234  0.733  H26 I1V 45 
I1V H27 H27 H 0 1 N N N N N N 38.795 31.532 9.689  -0.412 -4.789 -1.437 H27 I1V 46 
# 
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 
I1V O18 C16 DOUB N N 1  
I1V N17 C16 SING N N 2  
I1V C16 C14 SING N N 3  
I1V C12 C13 SING N N 4  
I1V C12 C11 SING N N 5  
I1V C14 N15 SING N N 6  
I1V C14 C13 SING N N 7  
I1V C11 C10 SING N N 8  
I1V C10 C19 SING N N 9  
I1V C10 N09 SING N N 10 
I1V C19 O26 SING N N 11 
I1V C07 C08 SING N N 12 
I1V C07 C06 SING N N 13 
I1V N09 C08 SING N N 14 
I1V C08 O27 DOUB N N 15 
I1V C06 C02 SING N N 16 
I1V N01 C02 SING N N 17 
I1V C02 C03 SING N N 18 
I1V C03 O05 DOUB N N 19 
I1V C03 N04 SING N N 20 
I1V C10 H1  SING N N 21 
I1V C13 H2  SING N N 22 
I1V C13 H3  SING N N 23 
I1V C02 H4  SING N N 24 
I1V C06 H5  SING N N 25 
I1V C06 H6  SING N N 26 
I1V C07 H7  SING N N 27 
I1V C07 H8  SING N N 28 
I1V C11 H9  SING N N 29 
I1V C11 H10 SING N N 30 
I1V C12 H11 SING N N 31 
I1V C12 H12 SING N N 32 
I1V C14 H13 SING N N 33 
I1V C19 H14 SING N N 34 
I1V C19 H15 SING N N 35 
I1V N01 H16 SING N N 36 
I1V N01 H17 SING N N 37 
I1V N04 H19 SING N N 38 
I1V N04 H20 SING N N 39 
I1V N09 H21 SING N N 40 
I1V N15 H22 SING N N 41 
I1V N15 H23 SING N N 42 
I1V N17 H25 SING N N 43 
I1V N17 H26 SING N N 44 
I1V O26 H27 SING N N 45 
# 
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 
I1V InChI            InChI                1.06  "InChI=1S/C12H25N5O4/c13-8(11(15)20)3-1-2-7(6-18)17-10(19)5-4-9(14)12(16)21/h7-9,18H,1-6,13-14H2,(H2,15,20)(H2,16,21)(H,17,19)/t7-,8+,9+/m0/s1" 
I1V InChIKey         InChI                1.06  JJMJHAUQDTZOGG-DJLDLDEBSA-N                                                                                                                     
I1V SMILES_CANONICAL CACTVS               3.385 "N[C@H](CCC[C@@H](CO)NC(=O)CC[C@@H](N)C(N)=O)C(N)=O"                                                                                            
I1V SMILES           CACTVS               3.385 "N[CH](CCC[CH](CO)NC(=O)CC[CH](N)C(N)=O)C(N)=O"                                                                                                 
I1V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(C[C@@H](CO)NC(=O)CC[C@H](C(=O)N)N)C[C@H](C(=O)N)N"                                                                                           
I1V SMILES           "OpenEye OEToolkits" 2.0.7 "C(CC(CO)NC(=O)CCC(C(=O)N)N)CC(C(=O)N)N"                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           I1V 
_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~{R})-2-azanyl-~{N}'-[(2~{S},6~{R})-6,7-bis(azanyl)-1-oxidanyl-7-oxidanylidene-heptan-2-yl]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 
I1V "Create component" 2023-07-25 PDBE 
I1V "Initial release"  2024-08-07 RCSB 
I1V "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            I1V 
_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               C19 
_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      ? 
# 
