data_I1Q
# 
_chem_comp.id                                    I1Q 
_chem_comp.name                                  "6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H7 N3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "7-Methyl(1,2,4)triazolo(3,4-b)(1,3)benzothiazole" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-08 
_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                        189.237 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I1Q 
_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        7R3L 
_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 
I1Q C4 C1 C 0 1 Y N N 0.958  -10.643 17.662 1.038  1.637  -0.000 C4 I1Q 1  
I1Q C5 C2 C 0 1 Y N N 2.178  -9.997  17.701 0.143  0.557  -0.000 C5 I1Q 2  
I1Q C6 C3 C 0 1 Y N N 3.120  -10.294 18.703 0.681  -0.728 -0.000 C6 I1Q 3  
I1Q C7 C4 C 0 1 Y N N 2.834  -11.246 19.671 2.050  -0.940 -0.000 C7 I1Q 4  
I1Q C8 C5 C 0 1 Y N N 3.958  -8.651  17.154 -1.916 -0.567 -0.000 C8 I1Q 5  
I1Q C9 C6 C 0 1 Y N N 2.363  -8.368  15.706 -2.246 1.576  0.000  C9 I1Q 6  
I1Q N1 N1 N 0 1 Y N N 4.391  -7.787  16.281 -3.203 -0.317 0.000  N1 I1Q 7  
I1Q N2 N2 N 0 1 Y N N 3.358  -7.601  15.363 -3.391 0.955  0.001  N2 I1Q 8  
I1Q C3 C7 C 0 1 Y N N 0.690  -11.589 18.642 2.396  1.424  0.000  C3 I1Q 9  
I1Q N3 N3 N 0 1 Y N N 2.694  -9.040  16.823 -1.252 0.616  -0.000 N3 I1Q 10 
I1Q C1 C8 C 0 1 N N N 1.281  -12.928 20.705 4.403  -0.081 0.001  C1 I1Q 11 
I1Q C2 C9 C 0 1 Y N N 1.611  -11.898 19.646 2.912  0.139  -0.001 C2 I1Q 12 
I1Q S1 S1 S 0 1 Y N N 4.620  -9.379  18.585 -0.693 -1.842 -0.000 S1 I1Q 13 
I1Q H1 H1 H 0 1 N N N 0.234  -10.419 16.892 0.656  2.648  -0.005 H1 I1Q 14 
I1Q H2 H2 H 0 1 N N N 3.558  -11.477 20.438 2.442  -1.946 0.000  H2 I1Q 15 
I1Q H3 H3 H 0 1 N N N 1.424  -8.451  15.179 -2.101 2.646  -0.001 H3 I1Q 16 
I1Q H4 H4 H 0 1 N N N -0.260 -12.102 18.628 3.069  2.269  0.001  H4 I1Q 17 
I1Q H5 H5 H 0 1 N N N 1.607  -13.922 20.365 4.761  -0.135 1.029  H5 I1Q 18 
I1Q H6 H6 H 0 1 N N N 1.801  -12.672 21.640 4.634  -1.014 -0.514 H6 I1Q 19 
I1Q H7 H7 H 0 1 N N N 0.195  -12.938 20.881 4.893  0.747  -0.512 H7 I1Q 20 
# 
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 
I1Q N2 C9 DOUB Y N 1  
I1Q N2 N1 SING Y N 2  
I1Q C9 N3 SING Y N 3  
I1Q N1 C8 DOUB Y N 4  
I1Q N3 C8 SING Y N 5  
I1Q N3 C5 SING Y N 6  
I1Q C8 S1 SING Y N 7  
I1Q C4 C5 SING Y N 8  
I1Q C4 C3 DOUB Y N 9  
I1Q C5 C6 DOUB Y N 10 
I1Q S1 C6 SING Y N 11 
I1Q C3 C2 SING Y N 12 
I1Q C6 C7 SING Y N 13 
I1Q C2 C7 DOUB Y N 14 
I1Q C2 C1 SING N N 15 
I1Q C4 H1 SING N N 16 
I1Q C7 H2 SING N N 17 
I1Q C9 H3 SING N N 18 
I1Q C3 H4 SING N N 19 
I1Q C1 H5 SING N N 20 
I1Q C1 H6 SING N N 21 
I1Q C1 H7 SING N N 22 
# 
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 
I1Q InChI            InChI                1.06  "InChI=1S/C9H7N3S/c1-6-2-3-7-8(4-6)13-9-11-10-5-12(7)9/h2-5H,1H3" 
I1Q InChIKey         InChI                1.06  HRBVAEOOKCYONQ-UHFFFAOYSA-N                                       
I1Q SMILES_CANONICAL CACTVS               3.385 Cc1ccc2n3cnnc3sc2c1                                               
I1Q SMILES           CACTVS               3.385 Cc1ccc2n3cnnc3sc2c1                                               
I1Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)sc3n2cnn3"                                           
I1Q SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)sc3n2cnn3"                                           
# 
_pdbx_chem_comp_identifier.comp_id           I1Q 
_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        "6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      I1Q 
_pdbx_chem_comp_synonyms.name         "7-Methyl(1,2,4)triazolo(3,4-b)(1,3)benzothiazole" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
I1Q "Create component"  2022-02-08 PDBE 
I1Q "Modify descriptor" 2022-08-22 RCSB 
I1Q "Initial release"   2023-01-25 RCSB 
# 
