data_I1B
# 
_chem_comp.id                                    I1B 
_chem_comp.name                                  "6,8-dimethyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H9 N3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "5,7-Dimethyl(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                        203.264 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I1B 
_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        7R4A 
_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 
I1B C4  C1  C 0 1 Y N N 13.701 84.027 170.931 -1.050 -1.388 0.001  C4  I1B 1  
I1B C5  C2  C 0 1 N N N 13.999 84.352 172.374 -0.562 -2.813 0.001  C5  I1B 2  
I1B C6  C3  C 0 1 Y N N 14.715 83.731 169.990 -0.121 -0.336 0.000  C6  I1B 3  
I1B C7  C4  C 0 1 Y N N 14.370 83.459 168.665 -0.618 0.965  -0.000 C7  I1B 4  
I1B C8  C5  C 0 1 Y N N 13.039 83.410 168.258 -1.980 1.220  0.000  C8  I1B 5  
I1B C9  C6  C 0 1 Y N N 16.789 83.520 168.973 1.973  0.722  -0.000 C9  I1B 6  
I1B C10 C7  C 0 1 Y N N 17.076 84.051 171.071 2.234  -1.430 0.001  C10 I1B 7  
I1B N1  N1  N 0 1 Y N N 18.081 83.630 169.150 3.250  0.431  -0.000 N1  I1B 8  
I1B N2  N2  N 0 1 Y N N 18.255 83.963 170.505 3.398  -0.846 0.001  N2  I1B 9  
I1B C3  C8  C 0 1 Y N N 12.371 83.963 170.499 -2.401 -1.131 -0.004 C3  I1B 10 
I1B N3  N3  N 0 1 Y N N 16.123 83.767 170.140 1.270  -0.440 0.000  N3  I1B 11 
I1B C1  C9  C 0 1 N N N 10.574 83.631 168.720 -4.359 0.437  0.001  C1  I1B 12 
I1B C2  C10 C 0 1 Y N N 12.021 83.668 169.168 -2.876 0.170  0.001  C2  I1B 13 
I1B S1  S1  S 0 1 Y N N 15.759 83.154 167.621 0.790  2.035  -0.000 S1  I1B 14 
I1B H1  H1  H 0 1 N N N 14.119 85.439 172.488 -0.444 -3.157 1.028  H1  I1B 15 
I1B H2  H2  H 0 1 N N N 13.168 84.006 173.007 -1.287 -3.445 -0.513 H2  I1B 16 
I1B H3  H3  H 0 1 N N N 14.927 83.847 172.679 0.397  -2.869 -0.514 H3  I1B 17 
I1B H4  H4  H 0 1 N N N 12.797 83.171 167.233 -2.340 2.239  0.001  H4  I1B 18 
I1B H5  H5  H 0 1 N N N 16.891 84.306 172.104 2.055  -2.495 0.001  H5  I1B 19 
I1B H6  H6  H 0 1 N N N 11.583 84.147 171.214 -3.100 -1.954 -0.008 H6  I1B 20 
I1B H7  H7  H 0 1 N N N 10.176 82.613 168.846 -4.717 0.501  -1.026 H7  I1B 21 
I1B H8  H8  H 0 1 N N N 9.984  84.333 169.328 -4.874 -0.374 0.516  H8  I1B 22 
I1B H9  H9  H 0 1 N N N 10.511 83.920 167.661 -4.559 1.377  0.515  H9  I1B 23 
# 
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 
I1B S1  C7  SING Y N 1  
I1B S1  C9  SING Y N 2  
I1B C8  C7  SING Y N 3  
I1B C8  C2  DOUB Y N 4  
I1B C7  C6  DOUB Y N 5  
I1B C1  C2  SING N N 6  
I1B C9  N1  DOUB Y N 7  
I1B C9  N3  SING Y N 8  
I1B N1  N2  SING Y N 9  
I1B C2  C3  SING Y N 10 
I1B C6  N3  SING Y N 11 
I1B C6  C4  SING Y N 12 
I1B N3  C10 SING Y N 13 
I1B C3  C4  DOUB Y N 14 
I1B N2  C10 DOUB Y N 15 
I1B C4  C5  SING N N 16 
I1B C5  H1  SING N N 17 
I1B C5  H2  SING N N 18 
I1B C5  H3  SING N N 19 
I1B C8  H4  SING N N 20 
I1B C10 H5  SING N N 21 
I1B C3  H6  SING N N 22 
I1B C1  H7  SING N N 23 
I1B C1  H8  SING N N 24 
I1B C1  H9  SING N N 25 
# 
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 
I1B InChI            InChI                1.06  "InChI=1S/C10H9N3S/c1-6-3-7(2)9-8(4-6)14-10-12-11-5-13(9)10/h3-5H,1-2H3" 
I1B InChIKey         InChI                1.06  OSXXJJFPJYFCPT-UHFFFAOYSA-N                                              
I1B SMILES_CANONICAL CACTVS               3.385 "Cc1cc(C)c2n3cnnc3sc2c1"                                                 
I1B SMILES           CACTVS               3.385 "Cc1cc(C)c2n3cnnc3sc2c1"                                                 
I1B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c2c(c1)sc3n2cnn3)C"                                               
I1B SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(c2c(c1)sc3n2cnn3)C"                                               
# 
_pdbx_chem_comp_identifier.comp_id           I1B 
_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        "6,8-dimethyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      I1B 
_pdbx_chem_comp_synonyms.name         "5,7-Dimethyl(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 
I1B "Create component"  2022-02-08 PDBE 
I1B "Modify descriptor" 2022-08-22 RCSB 
I1B "Initial release"   2023-01-25 RCSB 
# 
