data_I1X
# 
_chem_comp.id                                    I1X 
_chem_comp.name                                  "4-methyl-3-nitro-~{N}-[(2~{E},4~{E})-5-[2-[(oxidanylamino)methyl]pyridin-1-yl]penta-2,4-dienyl]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H23 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2022-02-08 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        371.410 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I1X 
_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        7QYN 
_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 
I1X C10 C1  C 0  1 Y N N 5.649  -4.093  -37.643 -6.345 -2.100 -0.044 C10 I1X 1  
I1X C13 C2  C 0  1 Y N N 5.789  -1.398  -38.216 -7.552 0.113  0.998  C13 I1X 2  
I1X C14 C3  C 0  1 Y N N 6.935  -2.192  -38.179 -6.421 0.196  0.186  C14 I1X 3  
I1X C15 C4  C 0  1 N N N 8.257  -1.587  -38.413 -5.839 1.517  -0.126 C15 I1X 4  
I1X C18 C5  C 0  1 Y N N 13.607 -8.031  -38.662 3.929  -0.109 -0.049 C18 I1X 5  
I1X C20 C6  C 0  1 Y N N 13.560 -9.529  -40.556 4.945  -0.086 2.127  C20 I1X 6  
I1X C22 C7  C 0  1 N N N 15.296 -9.580  -42.312 7.424  0.109  2.406  C22 I1X 7  
I1X O01 O1  O 0  1 N N N 13.424 -6.673  -36.670 2.825  -0.142 -2.109 O01 I1X 8  
I1X C02 C8  C 0  1 N N N 12.932 -7.539  -37.393 2.721  -0.184 -0.898 C02 I1X 9  
I1X N03 N1  N 0  1 N N N 11.626 -8.110  -37.021 1.505  -0.300 -0.330 N03 I1X 10 
I1X C04 C9  C 0  1 N N N 11.002 -7.613  -35.829 0.307  -0.374 -1.171 C04 I1X 11 
I1X C05 C10 C 0  1 N N N 9.714  -6.924  -36.060 -0.933 -0.501 -0.284 C05 I1X 12 
I1X C06 C11 C 0  1 N N N 9.813  -5.448  -36.307 -2.183 -0.579 -1.162 C06 I1X 13 
I1X C07 C12 C 0  1 N N N 8.527  -4.705  -36.416 -3.423 -0.705 -0.275 C07 I1X 14 
I1X C08 C13 C 0  1 N N N 8.014  -4.371  -37.818 -4.673 -0.783 -1.153 C08 I1X 15 
I1X N09 N2  N 1  1 Y N N 6.822  -3.508  -37.882 -5.860 -0.904 -0.304 N09 I1X 16 
I1X C11 C14 C 0  1 Y N N 4.479  -3.351  -37.673 -7.468 -2.255 0.750  C11 I1X 17 
I1X C12 C15 C 0  1 Y N N 4.559  -1.984  -37.967 -8.086 -1.133 1.282  C12 I1X 18 
I1X N16 N3  N 0  1 N N N 8.388  -0.354  -38.087 -6.377 2.591  0.352  N16 I1X 19 
I1X O17 O2  O 0  1 N N N 9.549  0.193   -38.479 -5.819 3.857  0.053  O17 I1X 20 
I1X C19 C16 C 0  1 Y N N 12.990 -9.047  -39.384 3.813  -0.157 1.340  C19 I1X 21 
I1X C21 C17 C 0  1 Y N N 14.747 -9.001  -41.024 6.192  0.033  1.541  C21 I1X 22 
I1X C23 C18 C 0  1 Y N N 15.371 -7.981  -40.318 6.315  0.075  0.163  C23 I1X 23 
I1X N24 N4  N 1  1 N N N 16.600 -7.365  -40.742 7.654  0.196  -0.456 N24 I1X 24 
I1X O25 O3  O 0  1 N N N 17.649 -8.041  -41.115 7.801  0.866  -1.462 O25 I1X 25 
I1X O26 O4  O -1 1 N N N 16.673 -6.154  -40.748 8.608  -0.375 0.041  O26 I1X 26 
I1X C27 C19 C 0  1 Y N N 14.783 -7.498  -39.125 5.192  0.005  -0.635 C27 I1X 27 
I1X H1  H1  H 0  1 N N N 5.610  -5.150  -37.425 -5.862 -2.972 -0.460 H1  I1X 28 
I1X H2  H2  H 0  1 N N N 5.860  -0.343  -38.435 -8.007 1.008  1.397  H2  I1X 29 
I1X H3  H3  H 0  1 N N N 9.074  -2.152  -38.837 -4.963 1.587  -0.754 H3  I1X 30 
I1X H5  H5  H 0  1 N N N 13.072 -10.321 -41.104 4.856  -0.123 3.203  H5  I1X 31 
I1X H6  H6  H 0  1 N N N 14.898 -9.015  -43.168 7.862  -0.884 2.503  H6  I1X 32 
I1X H7  H7  H 0  1 N N N 16.394 -9.511  -42.306 8.148  0.784  1.948  H7  I1X 33 
I1X H8  H8  H 0  1 N N N 14.995 -10.635 -42.397 7.151  0.484  3.393  H8  I1X 34 
I1X H9  H9  H 0  1 N N N 11.191 -8.817  -37.578 1.421  -0.333 0.636  H9  I1X 35 
I1X H10 H10 H 0  1 N N N 10.822 -8.463  -35.154 0.231  0.529  -1.776 H10 I1X 36 
I1X H11 H11 H 0  1 N N N 11.692 -6.903  -35.349 0.376  -1.244 -1.825 H11 I1X 37 
I1X H12 H12 H 0  1 N N N 9.082  -7.079  -35.173 -0.856 -1.404 0.321  H12 I1X 38 
I1X H13 H13 H 0  1 N N N 10.364 -5.303  -37.248 -2.259 0.325  -1.767 H13 I1X 39 
I1X H14 H14 H 0  1 N N N 8.650  -3.754  -35.876 -3.346 -1.609 0.330  H14 I1X 40 
I1X H15 H15 H 0  1 N N N 7.771  -5.318  -38.322 -4.749 0.121  -1.758 H15 I1X 41 
I1X H16 H16 H 0  1 N N N 3.525  -3.817  -37.474 -7.860 -3.240 0.953  H16 I1X 42 
I1X H17 H17 H 0  1 N N N 3.660  -1.386  -38.000 -8.961 -1.229 1.908  H17 I1X 43 
I1X H19 H19 H 0  1 N N N 9.579  1.102   -38.206 -6.290 4.600  0.455  H19 I1X 44 
I1X H20 H20 H 0  1 N N N 12.059 -9.465  -39.030 2.840  -0.249 1.799  H20 I1X 45 
I1X H21 H21 H 0  1 N N N 15.264 -6.703  -38.574 5.288  0.038  -1.710 H21 I1X 46 
I1X H22 H22 H 0  1 N N N 9.235  -7.384  -36.937 -1.001 0.369  0.370  H22 I1X 47 
I1X H23 H23 H 0  1 N N N 10.384 -5.008  -35.476 -2.114 -1.448 -1.816 H23 I1X 48 
I1X H24 H24 H 0  1 N N N 7.755  -5.311  -35.920 -3.491 0.165  0.379  H24 I1X 49 
I1X H25 H25 H 0  1 N N N 8.825  -3.865  -38.361 -4.604 -1.652 -1.807 H25 I1X 50 
# 
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 
I1X C22 C21 SING N N 1  
I1X O25 N24 DOUB N N 2  
I1X C21 C20 DOUB Y N 3  
I1X C21 C23 SING Y N 4  
I1X O26 N24 SING N N 5  
I1X N24 C23 SING N N 6  
I1X C20 C19 SING Y N 7  
I1X C23 C27 DOUB Y N 8  
I1X C19 C18 DOUB Y N 9  
I1X C27 C18 SING Y N 10 
I1X C18 C02 SING N N 11 
I1X O17 N16 SING N N 12 
I1X C15 C14 SING N N 13 
I1X C15 N16 DOUB N E 14 
I1X C13 C14 DOUB Y N 15 
I1X C13 C12 SING Y N 16 
I1X C14 N09 SING Y N 17 
I1X C12 C11 DOUB Y N 18 
I1X N09 C08 SING N N 19 
I1X N09 C10 DOUB Y N 20 
I1X C08 C07 SING N N 21 
I1X C11 C10 SING Y N 22 
I1X C02 N03 SING N N 23 
I1X C02 O01 DOUB N N 24 
I1X N03 C04 SING N N 25 
I1X C07 C06 SING N N 26 
I1X C06 C05 SING N N 27 
I1X C05 C04 SING N N 28 
I1X C10 H1  SING N N 29 
I1X C13 H2  SING N N 30 
I1X C15 H3  SING N N 31 
I1X C20 H5  SING N N 32 
I1X C22 H6  SING N N 33 
I1X C22 H7  SING N N 34 
I1X C22 H8  SING N N 35 
I1X N03 H9  SING N N 36 
I1X C04 H10 SING N N 37 
I1X C04 H11 SING N N 38 
I1X C05 H12 SING N N 39 
I1X C06 H13 SING N N 40 
I1X C07 H14 SING N N 41 
I1X C08 H15 SING N N 42 
I1X C11 H16 SING N N 43 
I1X C12 H17 SING N N 44 
I1X O17 H19 SING N N 45 
I1X C19 H20 SING N N 46 
I1X C27 H21 SING N N 47 
I1X C05 H22 SING N N 48 
I1X C06 H23 SING N N 49 
I1X C07 H24 SING N N 50 
I1X C08 H25 SING N N 51 
# 
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 
I1X InChI            InChI                1.06  "InChI=1S/C19H22N4O4/c1-15-8-9-16(13-18(15)23(26)27)19(24)20-10-4-2-5-11-22-12-6-3-7-17(22)14-21-25/h3,6-9,12-14H,2,4-5,10-11H2,1H3,(H,20,24)/p+1" 
I1X InChIKey         InChI                1.06  GLQZXKLUIAIZJA-UHFFFAOYSA-O                                                                                                                        
I1X SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(cc1[N+]([O-])=O)C(=O)NCCCCC[n+]2ccccc2\C=N\O"                                                                                              
I1X SMILES           CACTVS               3.385 "Cc1ccc(cc1[N+]([O-])=O)C(=O)NCCCCC[n+]2ccccc2C=NO"                                                                                                
I1X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1[N+](=O)[O-])C(=O)NCCCCC[n+]2ccccc2/C=N/O"                                                                                              
I1X SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1[N+](=O)[O-])C(=O)NCCCCC[n+]2ccccc2C=NO"                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           I1X 
_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}-[5-[2-[(~{E})-hydroxyiminomethyl]pyridin-1-ium-1-yl]pentyl]-4-methyl-3-nitro-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
I1X "Create component"   2022-02-08 PDBE 
I1X "Modify coordinates" 2022-03-17 PDBE 
I1X "Initial release"    2022-04-27 RCSB 
I1X "Modify descriptor"  2022-08-22 RCSB 
# 
