data_A1L37
# 
_chem_comp.id                                    A1L37 
_chem_comp.name                                  ioxynil 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H3 I2 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-12 
_chem_comp.pdbx_modified_date                    2025-01-17 
_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                        370.914 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L37 
_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        9JIR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1L37 CAA C1 C 0 1 Y N N N N N -22.301 0.597  -3.919 1.205  -0.381 -0.003 CAA A1L37 1  
A1L37 CAB C2 C 0 1 Y N N N N N -22.458 0.488  -5.302 1.209  -1.759 -0.007 CAB A1L37 2  
A1L37 CAC C3 C 0 1 Y N N N N N -21.211 -0.008 -3.315 -0.000 0.312  0.001  CAC A1L37 3  
A1L37 CAD C4 C 0 1 Y N N N N N -21.517 -0.229 -6.042 0.000  -2.460 -0.006 CAD A1L37 4  
A1L37 CAE C5 C 0 1 Y N N N N N -20.278 -0.713 -4.047 -1.205 -0.381 -0.003 CAE A1L37 5  
A1L37 CAF C6 C 0 1 Y N N N N N -20.440 -0.818 -5.411 -1.209 -1.759 -0.001 CAF A1L37 6  
A1L37 CAJ C7 C 0 1 N N N N N N -21.605 -0.391 -7.456 0.000  -3.892 -0.004 CAJ A1L37 7  
A1L37 IAH I1 I 0 1 N N N N N N -18.648 -1.617 -3.159 -3.017 0.671  0.004  IAH A1L37 8  
A1L37 IAI I2 I 0 1 N N N N N N -23.662 1.656  -2.754 3.017  0.671  0.004  IAI A1L37 9  
A1L37 NAK N1 N 0 1 N N N N N N -21.647 -0.538 -8.586 0.000  -5.028 -0.003 NAK A1L37 10 
A1L37 OAG O1 O 0 1 N N N N N N -21.050 0.092  -1.967 -0.000 1.670  0.010  OAG A1L37 11 
A1L37 H1  H1 H 0 1 N N N N N N -23.299 0.954  -5.794 2.146  -2.297 -0.010 H1  A1L37 12 
A1L37 H2  H2 H 0 1 N N N N N N -19.716 -1.368 -5.994 -2.146 -2.297 -0.001 H2  A1L37 13 
A1L37 H3  H3 H 0 1 N N N N N N -21.763 0.602  -1.599 0.000  2.069  -0.871 H3  A1L37 14 
# 
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 
A1L37 NAK CAJ TRIP N N 1  
A1L37 CAJ CAD SING N N 2  
A1L37 CAD CAF DOUB Y N 3  
A1L37 CAD CAB SING Y N 4  
A1L37 CAF CAE SING Y N 5  
A1L37 CAB CAA DOUB Y N 6  
A1L37 CAE CAC DOUB Y N 7  
A1L37 CAE IAH SING N N 8  
A1L37 CAA CAC SING Y N 9  
A1L37 CAA IAI SING N N 10 
A1L37 CAC OAG SING N N 11 
A1L37 CAB H1  SING N N 12 
A1L37 CAF H2  SING N N 13 
A1L37 OAG H3  SING N N 14 
# 
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 
A1L37 InChI            InChI                1.06  "InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H" 
A1L37 InChIKey         InChI                1.06  NRXQIUSYPAHGNM-UHFFFAOYSA-N                             
A1L37 SMILES_CANONICAL CACTVS               3.385 "Oc1c(I)cc(cc1I)C#N"                                    
A1L37 SMILES           CACTVS               3.385 "Oc1c(I)cc(cc1I)C#N"                                    
A1L37 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cc(c(c1I)O)I)C#N"                                  
A1L37 SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(cc(c(c1I)O)I)C#N"                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1L37 
_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        "3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L37 "Create component" 2024-09-12 PDBJ 
A1L37 "Initial release"  2025-01-22 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1L37 
_pdbx_chem_comp_synonyms.name         "3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
