data_BEA
# 
_chem_comp.id                                    BEA 
_chem_comp.name                                  5-METHYL-1,2,4-TRIAZOLO[3,4-B]BENZOTHIAZOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8 N3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         TRICYCLAZOLE 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        190.245 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BEA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1YBV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
BEA C1  C1  C 0 1 Y N N 59.185 0.568  42.951 1.511  1.216  -0.001 C1  BEA 1  
BEA C2  C2  C 0 1 N N N 57.760 1.107  43.121 1.143  2.677  -0.001 C2  BEA 2  
BEA C3  C3  C 0 1 Y N N 59.901 0.076  44.066 2.836  0.850  0.000  C3  BEA 3  
BEA C4  C4  C 0 1 Y N N 61.212 -0.429 43.945 3.214  -0.482 0.000  C4  BEA 4  
BEA C5  C5  C 0 1 Y N N 61.853 -0.460 42.700 2.235  -1.460 0.000  C5  BEA 5  
BEA C6  C6  C 0 1 Y N N 61.140 0.034  41.585 0.910  -1.093 0.000  C6  BEA 6  
BEA C7  C7  C 0 1 Y N N 60.231 0.784  39.495 -1.723 -0.603 0.000  C7  BEA 7  
BEA C8  C8  C 0 1 Y N N 59.846 0.532  41.708 0.497  0.245  0.005  C8  BEA 8  
BEA C9  C9  C 0 1 Y N N 58.346 1.426  39.962 -1.739 1.562  0.000  C9  BEA 9  
BEA N1  N1  N 0 1 Y N N 59.424 0.921  40.477 -0.883 0.475  0.000  N1  BEA 10 
BEA N2  N2  N 0 1 Y N N 58.459 1.637  38.716 -2.959 1.107  0.000  N2  BEA 11 
BEA N3  N3  N 1 1 Y N N 59.768 1.171  38.389 -2.952 -0.180 0.000  N3  BEA 12 
BEA S   S   S 0 1 Y N N 61.803 0.073  39.942 -0.621 -1.995 0.000  S   BEA 13 
BEA H21 1H2 H 0 1 N N N 57.195 1.495  42.241 1.054  3.029  -1.028 H21 BEA 14 
BEA H22 2H2 H 0 1 N N N 57.143 0.318  43.612 0.191  2.811  0.513  H22 BEA 15 
BEA H23 3H2 H 0 1 N N N 57.776 1.900  43.904 1.917  3.247  0.514  H23 BEA 16 
BEA H3  H3  H 0 1 N N N 59.422 0.086  45.059 3.598  1.616  0.000  H3  BEA 17 
BEA H4  H4  H 0 1 N N N 61.743 -0.804 44.835 4.259  -0.754 -0.001 H4  BEA 18 
BEA H5  H5  H 0 1 N N N 62.877 -0.857 42.601 2.510  -2.505 -0.001 H5  BEA 19 
BEA H9  H9  H 0 1 N N N 57.426 1.653  40.526 -1.448 2.601  0.000  H9  BEA 20 
BEA HN3 HN3 H 0 1 N N N 60.286 1.122  37.511 -3.740 -0.745 0.000  HN3 BEA 21 
# 
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 
BEA C1 C2  SING N N 1  
BEA C1 C3  DOUB Y N 2  
BEA C1 C8  SING Y N 3  
BEA C2 H21 SING N N 4  
BEA C2 H22 SING N N 5  
BEA C2 H23 SING N N 6  
BEA C3 C4  SING Y N 7  
BEA C3 H3  SING N N 8  
BEA C4 C5  DOUB Y N 9  
BEA C4 H4  SING N N 10 
BEA C5 C6  SING Y N 11 
BEA C5 H5  SING N N 12 
BEA C6 C8  DOUB Y N 13 
BEA C6 S   SING Y N 14 
BEA C7 N1  SING Y N 15 
BEA C7 N3  DOUB Y N 16 
BEA C7 S   SING Y N 17 
BEA C8 N1  SING Y N 18 
BEA C9 N1  SING Y N 19 
BEA C9 N2  DOUB Y N 20 
BEA C9 H9  SING N N 21 
BEA N2 N3  SING Y N 22 
BEA N3 HN3 SING N N 23 
# 
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 
BEA SMILES           ACDLabs              10.04 n2[nH+]c3sc1c(c(ccc1)C)n3c2                                                           
BEA InChI            InChI                1.02b InChI=1/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3/p+1/fC9H8N3S/h11H/q+1 
BEA InChIKey         InChI                1.02b DQJCHOQLCLEDLL-QIEMDRARCA                                                             
BEA SMILES_CANONICAL CACTVS               3.341 Cc1cccc2sc3[nH+]ncn3c12                                                               
BEA SMILES           CACTVS               3.341 Cc1cccc2sc3[nH+]ncn3c12                                                               
BEA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cccc2c1n3cn[nH+]c3s2                                                               
BEA SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cccc2c1n3cn[nH+]c3s2                                                               
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
BEA "SYSTEMATIC NAME" ACDLabs              10.04 5-methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ium  
BEA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 8-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ium 
# 
