data_A1EGD
# 
_chem_comp.id                                    A1EGD 
_chem_comp.name                                  6-methyl-1,3-benzothiazole-2,4-diamine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H9 N3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-22 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        179.242 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EGD 
_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        9KNG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EGD C1 C1 C 0 1 N N N N N N -14.688 -3.602 -29.968 3.747  1.268  -0.001 C1 A1EGD 1  
A1EGD C2 C2 C 0 1 Y N N N N N -15.252 -4.193 -28.832 2.392  0.610  -0.001 C2 A1EGD 2  
A1EGD C3 C3 C 0 1 Y N N N N N -16.250 -3.581 -28.133 2.293  -0.773 -0.001 C3 A1EGD 3  
A1EGD C4 C4 C 0 1 Y N N N N N -16.762 -4.246 -27.031 1.059  -1.387 -0.000 C4 A1EGD 4  
A1EGD N1 N1 N 0 1 N N N N N N -17.733 -3.672 -26.346 0.976  -2.782 0.001  N1 A1EGD 5  
A1EGD C5 C5 C 0 1 Y N N N N N -16.330 -5.434 -26.602 -0.125 -0.610 -0.001 C5 A1EGD 6  
A1EGD N2 N2 N 0 1 Y N N N N N -16.739 -6.191 -25.528 -1.408 -1.028 0.000  N2 A1EGD 7  
A1EGD C6 C6 C 0 1 Y N N N N N -16.093 -7.354 -25.356 -2.333 -0.131 0.000  C6 A1EGD 8  
A1EGD N3 N3 N 0 1 N N N N N N -16.232 -8.247 -24.376 -3.689 -0.395 0.001  N3 A1EGD 9  
A1EGD S1 S1 S 0 1 Y N N N N N -14.900 -7.525 -26.519 -1.624 1.478  -0.001 S1 A1EGD 10 
A1EGD C7 C7 C 0 1 Y N N N N N -15.307 -6.010 -27.296 -0.006 0.780  -0.001 C7 A1EGD 11 
A1EGD C8 C8 C 0 1 Y N N N N N -14.783 -5.410 -28.382 1.252  1.382  0.004  C8 A1EGD 12 
A1EGD H1 H1 H 0 1 N N N N N N -15.239 -3.927 -30.863 4.076  1.423  1.027  H1 A1EGD 13 
A1EGD H2 H2 H 0 1 N N N N N N -14.746 -2.507 -29.879 4.462  0.629  -0.518 H2 A1EGD 14 
A1EGD H3 H3 H 0 1 N N N N N N -13.635 -3.907 -30.055 3.685  2.230  -0.511 H3 A1EGD 15 
A1EGD H4 H4 H 0 1 N N N N N N -16.628 -2.613 -28.428 3.191  -1.375 -0.001 H4 A1EGD 16 
A1EGD H5 H5 H 0 1 N N N N N N -17.999 -4.263 -25.585 1.786  -3.316 0.001  H5 A1EGD 17 
A1EGD H6 H6 H 0 1 N N N N N N -17.415 -2.793 -25.990 0.108  -3.216 0.001  H6 A1EGD 18 
A1EGD H7 H7 H 0 1 N N N N N N -15.542 -8.964 -24.477 -4.004 -1.313 0.001  H7 A1EGD 19 
A1EGD H8 H8 H 0 1 N N N N N N -16.114 -7.793 -23.493 -4.326 0.336  0.001  H8 A1EGD 20 
A1EGD H9 H9 H 0 1 N N N N N N -13.976 -5.893 -28.913 1.332  2.459  0.008  H9 A1EGD 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 
A1EGD C1 C2 SING N N 1  
A1EGD C2 C8 DOUB Y N 2  
A1EGD C2 C3 SING Y N 3  
A1EGD C8 C7 SING Y N 4  
A1EGD C3 C4 DOUB Y N 5  
A1EGD C7 C5 DOUB Y N 6  
A1EGD C7 S1 SING Y N 7  
A1EGD C4 C5 SING Y N 8  
A1EGD C4 N1 SING N N 9  
A1EGD C5 N2 SING Y N 10 
A1EGD S1 C6 SING Y N 11 
A1EGD N2 C6 DOUB Y N 12 
A1EGD C6 N3 SING N N 13 
A1EGD C1 H1 SING N N 14 
A1EGD C1 H2 SING N N 15 
A1EGD C1 H3 SING N N 16 
A1EGD C3 H4 SING N N 17 
A1EGD N1 H5 SING N N 18 
A1EGD N1 H6 SING N N 19 
A1EGD N3 H7 SING N N 20 
A1EGD N3 H8 SING N N 21 
A1EGD C8 H9 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 
A1EGD InChI            InChI                1.06  "InChI=1S/C8H9N3S/c1-4-2-5(9)7-6(3-4)12-8(10)11-7/h2-3H,9H2,1H3,(H2,10,11)" 
A1EGD InChIKey         InChI                1.06  ATMSLSAMHWYQBB-UHFFFAOYSA-N                                                 
A1EGD SMILES_CANONICAL CACTVS               3.385 "Cc1cc(N)c2nc(N)sc2c1"                                                      
A1EGD SMILES           CACTVS               3.385 "Cc1cc(N)c2nc(N)sc2c1"                                                      
A1EGD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c2c(c1)sc(n2)N)N"                                                    
A1EGD SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(c2c(c1)sc(n2)N)N"                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1EGD 
_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-1,3-benzothiazole-2,4-diamine 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EGD "Create component" 2024-11-22 PDBC 
A1EGD "Initial release"  2025-04-16 RCSB 
# 
