data_I5F
# 
_chem_comp.id                                    I5F 
_chem_comp.name                                  "[1,2,4]triazolo[3,4-b][1,3]benzothiazol-6-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H5 N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-11 
_chem_comp.pdbx_modified_date                    2023-01-20 
_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                        191.210 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I5F 
_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        7R59 
_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 
I5F C4 C1 C 0 1 Y N N 2.042  4.007 10.535 0.116  -0.554 -0.009 C4 I5F 1  
I5F C5 C2 C 0 1 Y N N 1.282  4.651 11.524 0.650  0.732  -0.009 C5 I5F 2  
I5F C6 C3 C 0 1 Y N N 1.799  4.843 12.800 2.018  0.948  -0.012 C6 I5F 3  
I5F C7 C4 C 0 1 Y N N 0.070  4.502 9.448  -1.947 0.565  0.002  C7 I5F 4  
I5F C8 C5 C 0 1 Y N N 1.421  3.550 8.048  -2.272 -1.579 0.008  C8 I5F 5  
I5F N1 N1 N 0 1 Y N N -0.562 4.410 8.308  -3.233 0.312  0.007  N1 I5F 6  
I5F N2 N2 N 0 1 Y N N 0.323  3.822 7.405  -3.418 -0.960 0.014  N2 I5F 7  
I5F C3 C6 C 0 1 Y N N 3.335  3.576 10.797 1.011  -1.634 -0.013 C3 I5F 8  
I5F N3 N3 N 0 1 Y N N 1.304  3.928 9.343  -1.280 -0.617 0.000  N3 I5F 9  
I5F O1 O1 O 0 1 N N N 3.596  4.601 14.309 4.231  0.069  -0.018 O1 I5F 10 
I5F C1 C7 C 0 1 Y N N 3.090  4.426 13.057 2.886  -0.132 -0.015 C1 I5F 11 
I5F C2 C8 C 0 1 Y N N 3.860  3.787 12.071 2.370  -1.421 -0.015 C2 I5F 12 
I5F S1 S1 S 0 1 Y N N -0.336 5.106 11.020 -0.726 1.842  -0.004 S1 I5F 13 
I5F H1 H1 H 0 1 N N N 1.205  5.308 13.573 2.407  1.956  -0.012 H1 I5F 14 
I5F H2 H2 H 0 1 N N N 2.296  3.091 7.613  -2.124 -2.648 0.009  H2 I5F 15 
I5F H3 H3 H 0 1 N N N 3.921  3.089 10.032 0.630  -2.644 -0.013 H3 I5F 16 
I5F H4 H4 H 0 1 N N N 2.955  5.046 14.851 4.622  0.125  0.865  H4 I5F 17 
I5F H5 H5 H 0 1 N N N 4.863  3.458 12.301 3.043  -2.266 -0.018 H5 I5F 18 
# 
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 
I5F N2 C8 DOUB Y N 1  
I5F N2 N1 SING Y N 2  
I5F C8 N3 SING Y N 3  
I5F N1 C7 DOUB Y N 4  
I5F N3 C7 SING Y N 5  
I5F N3 C4 SING Y N 6  
I5F C7 S1 SING Y N 7  
I5F C4 C3 DOUB Y N 8  
I5F C4 C5 SING Y N 9  
I5F C3 C2 SING Y N 10 
I5F S1 C5 SING Y N 11 
I5F C5 C6 DOUB Y N 12 
I5F C2 C1 DOUB Y N 13 
I5F C6 C1 SING Y N 14 
I5F C1 O1 SING N N 15 
I5F C6 H1 SING N N 16 
I5F C8 H2 SING N N 17 
I5F C3 H3 SING N N 18 
I5F O1 H4 SING N N 19 
I5F C2 H5 SING N N 20 
# 
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 
I5F InChI            InChI                1.06  "InChI=1S/C8H5N3OS/c12-5-1-2-6-7(3-5)13-8-10-9-4-11(6)8/h1-4,12H" 
I5F InChIKey         InChI                1.06  IWIXTZQBCXYDRG-UHFFFAOYSA-N                                       
I5F SMILES_CANONICAL CACTVS               3.385 Oc1ccc2n3cnnc3sc2c1                                               
I5F SMILES           CACTVS               3.385 Oc1ccc2n3cnnc3sc2c1                                               
I5F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1O)sc3n2cnn3"                                           
I5F SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1O)sc3n2cnn3"                                           
# 
_pdbx_chem_comp_identifier.comp_id           I5F 
_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        "[1,2,4]triazolo[3,4-b][1,3]benzothiazol-6-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
I5F "Create component"  2022-02-11 PDBE 
I5F "Modify descriptor" 2022-08-22 RCSB 
I5F "Initial release"   2023-01-25 RCSB 
# 
