data_A1I71
# 
_chem_comp.id                                    A1I71 
_chem_comp.name                                  "~{N}-(3-nitropyridin-2-yl)isoquinolin-3-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H15 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2025-03-25 
_chem_comp.pdbx_modified_date                    2025-09-05 
_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                        347.351 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I71 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9QJE 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1I71 C10 C1  C 0 1 Y N N N N N -13.374 9.418  18.741 -0.651 -1.752 -0.075 C10 A1I71 1  
A1I71 C11 C2  C 0 1 Y N N N N N -12.340 9.345  16.431 -2.210 0.062  0.116  C11 A1I71 2  
A1I71 C12 C3  C 0 1 Y N N N N N -13.578 9.007  14.527 -1.421 2.158  0.676  C12 A1I71 3  
A1I71 C13 C4  C 0 1 Y N N N N N -12.489 9.106  13.682 -2.701 2.695  0.696  C13 A1I71 4  
A1I71 C14 C5  C 0 1 Y N N N N N -11.255 9.347  14.261 -3.776 1.898  0.413  C14 A1I71 5  
A1I71 C15 C6  C 0 1 Y N N N N N -11.156 9.468  15.647 -3.544 0.539  0.112  C15 A1I71 6  
A1I71 C16 C7  C 0 1 Y N N N N N -14.700 9.785  18.430 0.411  -0.872 -0.149 C16 A1I71 7  
A1I71 C17 C8  C 0 1 Y N N N N N -15.700 9.754  19.431 1.713  -1.383 -0.042 C17 A1I71 8  
A1I71 C4  C9  C 0 1 Y N N N N N -17.061 10.092 19.186 2.853  -0.552 -0.106 C4  A1I71 9  
A1I71 C5  C10 C 0 1 Y N N N N N -17.960 10.041 20.235 4.109  -1.121 0.007  C5  A1I71 10 
A1I71 C6  C11 C 0 1 Y N N N N N -17.545 9.661  21.524 4.254  -2.493 0.182  C6  A1I71 11 
A1I71 C7  C12 C 0 1 Y N N N N N -16.247 9.333  21.776 3.170  -3.316 0.247  C7  A1I71 12 
A1I71 C8  C13 C 0 1 Y N N N N N -15.292 9.371  20.738 1.877  -2.781 0.137  C8  A1I71 13 
A1I71 C9  C14 C 0 1 Y N N N N N -13.925 9.041  20.948 0.732  -3.592 0.200  C9  A1I71 14 
A1I71 N2  N1  N 0 1 Y N N N N N -13.020 9.077  19.990 -0.461 -3.058 0.093  N2  A1I71 15 
A1I71 N3  N2  N 0 1 N N N N N N -12.346 9.435  17.791 -1.951 -1.259 -0.174 N3  A1I71 16 
A1I71 N4  N3  N 0 1 Y N N N N N -13.510 9.105  15.825 -1.212 0.888  0.395  N4  A1I71 17 
A1I71 N5  N4  N 1 1 N N N N N N -9.833  9.731  16.214 -4.562 -0.282 -0.172 N5  A1I71 18 
A1I71 O1  O1  O 0 1 N N N N N N -8.865  9.716  15.468 -4.502 -1.457 0.140  O1  A1I71 19 
A1I71 O2  O2  O 0 1 N N N N N N -9.746  9.977  17.405 -5.549 0.147  -0.743 O2  A1I71 20 
A1I71 H1  H1  H 0 1 N N N N N N -14.548 8.838  14.083 -0.578 2.795  0.897  H1  A1I71 21 
A1I71 H2  H2  H 0 1 N N N N N N -12.596 9.000  12.613 -2.846 3.739  0.930  H2  A1I71 22 
A1I71 H3  H3  H 0 1 N N N N N N -10.374 9.441  13.643 -4.779 2.298  0.423  H3  A1I71 23 
A1I71 H4  H4  H 0 1 N N N N N N -14.953 10.090 17.425 0.243  0.186  -0.286 H4  A1I71 24 
A1I71 H6  H6  H 0 1 N N N N N N -18.995 10.296 20.062 4.987  -0.493 -0.042 H6  A1I71 25 
A1I71 H7  H7  H 0 1 N N N N N N -18.267 9.629  22.327 5.245  -2.914 0.267  H7  A1I71 26 
A1I71 H9  H9  H 0 1 N N N N N N -13.613 8.747  21.939 0.835  -4.659 0.335  H9  A1I71 27 
A1I71 H10 H10 H 0 1 N N N N N N -11.434 9.533  18.190 -2.672 -1.847 -0.447 H10 A1I71 28 
A1I71 H8  H8  H 0 1 N N N N N N -8.838  10.144 17.629 -6.259 -0.484 -0.927 H8  A1I71 29 
A1I71 C19 C19 C 0 1 Y N N N N N ?       ?      ?      2.706  0.912  -0.293 C19 A1I71 30 
A1I71 C1  C16 C 0 1 Y N N N N N ?       ?      ?      1.926  1.552  -1.277 C1  A1I71 31 
A1I71 N6  N30 N 0 1 Y N N N N N ?       ?      ?      2.052  2.842  -1.119 N6  A1I71 32 
A1I71 N1  N6  N 0 1 Y N N N N N ?       ?      ?      2.910  3.077  -0.038 N1  A1I71 33 
A1I71 C18 C50 C 0 1 Y N N N N N ?       ?      ?      3.297  1.885  0.460  C18 A1I71 34 
A1I71 C2  C18 C 0 1 N N N N N N ?       ?      ?      3.314  4.391  0.468  C2  A1I71 35 
A1I71 H5  H5  H 0 1 N N N N N N -15.948 9.043  22.773 3.306  -4.378 0.384  H5  A1I71 36 
A1I71 H11 H11 H 0 1 N N N N N N ?       ?      ?      1.328  1.061  -2.031 H11 A1I71 37 
A1I71 H12 H12 H 0 1 N N N N N N ?       ?      ?      3.960  1.729  1.298  H12 A1I71 38 
A1I71 H13 H13 H 0 1 N N N N N N ?       ?      ?      2.610  4.718  1.233  H13 A1I71 39 
A1I71 H14 H14 H 0 1 N N N N N N ?       ?      ?      4.313  4.323  0.900  H14 A1I71 40 
A1I71 H15 H15 H 0 1 N N N N N N ?       ?      ?      3.320  5.110  -0.351 H15 A1I71 41 
# 
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 
A1I71 C13 C14 DOUB Y N 1  
A1I71 C13 C12 SING Y N 2  
A1I71 C14 C15 SING Y N 3  
A1I71 C12 N4  DOUB Y N 4  
A1I71 O1  N5  DOUB N N 5  
A1I71 C15 N5  SING N N 6  
A1I71 C15 C11 DOUB Y N 7  
A1I71 N4  C11 SING Y N 8  
A1I71 N5  O2  SING N N 9  
A1I71 C11 N3  SING N N 10 
A1I71 N3  C10 SING N N 11 
A1I71 C16 C10 DOUB Y N 12 
A1I71 C16 C17 SING Y N 13 
A1I71 C10 N2  SING Y N 14 
A1I71 C4  C17 DOUB Y N 15 
A1I71 C4  C5  SING Y N 16 
A1I71 C17 C8  SING Y N 17 
A1I71 N2  C9  DOUB Y N 18 
A1I71 C5  C6  DOUB Y N 19 
A1I71 C8  C9  SING Y N 20 
A1I71 C8  C7  DOUB Y N 21 
A1I71 C6  C7  SING Y N 22 
A1I71 C12 H1  SING N N 23 
A1I71 C13 H2  SING N N 24 
A1I71 C14 H3  SING N N 25 
A1I71 C16 H4  SING N N 26 
A1I71 C5  H6  SING N N 27 
A1I71 C6  H7  SING N N 28 
A1I71 C9  H9  SING N N 29 
A1I71 N3  H10 SING N N 30 
A1I71 O2  H8  SING N N 31 
A1I71 C4  C19 SING N N 32 
A1I71 C19 C1  SING Y N 33 
A1I71 C1  N6  DOUB Y N 34 
A1I71 N6  N1  SING Y N 35 
A1I71 N1  C18 SING Y N 36 
A1I71 C18 C19 DOUB Y N 37 
A1I71 N1  C2  SING N N 38 
A1I71 C7  H5  SING N N 39 
A1I71 C1  H11 SING N N 40 
A1I71 C18 H12 SING N N 41 
A1I71 C2  H13 SING N N 42 
A1I71 C2  H14 SING N N 43 
A1I71 C2  H15 SING N N 44 
# 
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 
A1I71 InChI            InChI                1.06  "InChI=1S/C18H15N6O2/c1-23-11-13(10-21-23)14-5-2-4-12-9-20-17(8-15(12)14)22-18-16(24(25)26)6-3-7-19-18/h2-11H,1H3,(H,25,26)(H,19,20,22)/q+1" 
A1I71 InChIKey         InChI                1.06  FLMRXTCBMHGQAU-UHFFFAOYSA-N                                                                                                                  
A1I71 SMILES_CANONICAL CACTVS               3.385 "Cn1cc(cn1)c2cccc3cnc(Nc4ncccc4[N+](O)=O)cc23"                                                                                               
A1I71 SMILES           CACTVS               3.385 "Cn1cc(cn1)c2cccc3cnc(Nc4ncccc4[N+](O)=O)cc23"                                                                                               
A1I71 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc(cn1)c2cccc3c2cc(nc3)Nc4c(cccn4)[N+](=O)O"                                                                                             
A1I71 SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1cc(cn1)c2cccc3c2cc(nc3)Nc4c(cccn4)[N+](=O)O"                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1I71 
_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-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]pyridin-3-yl]-oxidanyl-oxidanylidene-azanium" 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1I71 
_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               C12 
_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      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I71 "Create component"  2025-03-25 PDBE 
A1I71 "Modify formula"    2025-03-26 PDBE 
A1I71 "Modify PCM"        2025-04-03 PDBE 
A1I71 "Modify descriptor" 2025-09-04 PDBE 
A1I71 "Initial release"   2025-09-10 RCSB 
# 
