data_AJ1
# 
_chem_comp.id                                    AJ1 
_chem_comp.name                                  "N-(2-METHYLAMINO)-1,3-BENZOTHIAZOL-6-YL)ACETAMIDE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 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                     2012-02-15 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        221.279 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AJ1 
_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        4AJ1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
AJ1 C1   C1   C 0 1 N N N 13.246 0.239  60.824 5.326  -0.535 -0.064 C1   AJ1 1  
AJ1 C2   C2   C 0 1 N N N 12.030 -0.365 61.460 3.842  -0.396 0.159  C2   AJ1 2  
AJ1 O3   O3   O 0 1 N N N 12.067 -1.399 62.122 3.235  -1.260 0.757  O3   AJ1 3  
AJ1 N4   N4   N 0 1 N N N 10.892 0.345  61.226 3.189  0.687  -0.306 N4   AJ1 4  
AJ1 C5   C5   C 0 1 Y N N 9.601  0.206  61.828 1.795  0.765  -0.198 C5   AJ1 5  
AJ1 C6   C6   C 0 1 Y N N 8.443  0.481  61.092 1.178  1.998  -0.002 C6   AJ1 6  
AJ1 C7   C7   C 0 1 Y N N 7.191  0.344  61.659 -0.177 2.088  0.105  C7   AJ1 7  
AJ1 C8   C8   C 0 1 Y N N 7.054  -0.066 62.977 -0.983 0.933  0.021  C8   AJ1 8  
AJ1 C9   C9   C 0 1 Y N N 8.218  -0.333 63.696 -0.359 -0.303 -0.176 C9   AJ1 9  
AJ1 C10  C10  C 0 1 Y N N 9.481  -0.203 63.133 1.026  -0.382 -0.290 C10  AJ1 10 
AJ1 S11  S11  S 0 1 Y N N 7.821  -0.827 65.317 -1.601 -1.550 -0.241 S11  AJ1 11 
AJ1 C12  C12  C 0 1 Y N N 6.121  -0.635 64.916 -2.852 -0.338 -0.002 C12  AJ1 12 
AJ1 N13  N13  N 0 1 Y N N 5.864  -0.249 63.706 -2.326 0.834  0.105  N13  AJ1 13 
AJ1 N14  N14  N 0 1 N N N 5.173  -0.875 65.841 -4.205 -0.603 0.062  N14  AJ1 14 
AJ1 C15  C15  C 0 1 N N N 4.818  0.106  66.864 -5.157 0.491  0.266  C15  AJ1 15 
AJ1 H11C H11C H 0 0 N N N 14.125 -0.382 61.049 5.505  -1.057 -1.004 H11C AJ1 16 
AJ1 H12C H12C H 0 0 N N N 13.103 0.290  59.735 5.781  0.454  -0.105 H12C AJ1 17 
AJ1 H13C H13C H 0 0 N N N 13.402 1.253  61.221 5.765  -1.104 0.757  H13C AJ1 18 
AJ1 H4   H4   H 0 1 N N N 10.969 1.065  60.536 3.685  1.413  -0.717 H4   AJ1 19 
AJ1 H6   H6   H 0 1 N N N 8.530  0.805  60.065 1.779  2.892  0.065  H6   AJ1 20 
AJ1 H10  H10  H 0 1 N N N 10.362 -0.422 63.718 1.502  -1.339 -0.446 H10  AJ1 21 
AJ1 H7   H7   H 0 1 N N N 6.311  0.558  61.071 -0.638 3.052  0.257  H7   AJ1 22 
AJ1 H14  H14  H 0 1 N N N 4.332  -1.068 65.335 -4.525 -1.515 -0.027 H14  AJ1 23 
AJ1 H151 H151 H 0 0 N N N 4.025  -0.304 67.506 -6.171 0.091  0.289  H151 AJ1 24 
AJ1 H152 H152 H 0 0 N N N 5.703  0.334  67.476 -4.942 0.990  1.211  H152 AJ1 25 
AJ1 H153 H153 H 0 0 N N N 4.459  1.026  66.380 -5.068 1.207  -0.552 H153 AJ1 26 
# 
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 
AJ1 C1  C2   SING N N 1  
AJ1 C2  O3   DOUB N N 2  
AJ1 C2  N4   SING N N 3  
AJ1 N4  C5   SING N N 4  
AJ1 C5  C6   SING Y N 5  
AJ1 C5  C10  DOUB Y N 6  
AJ1 C6  C7   DOUB Y N 7  
AJ1 C7  C8   SING Y N 8  
AJ1 C8  C9   DOUB Y N 9  
AJ1 C8  N13  SING Y N 10 
AJ1 C9  C10  SING Y N 11 
AJ1 C9  S11  SING Y N 12 
AJ1 S11 C12  SING Y N 13 
AJ1 C12 N13  DOUB Y N 14 
AJ1 C12 N14  SING N N 15 
AJ1 N14 C15  SING N N 16 
AJ1 C1  H11C SING N N 17 
AJ1 C1  H12C SING N N 18 
AJ1 C1  H13C SING N N 19 
AJ1 N4  H4   SING N N 20 
AJ1 C6  H6   SING N N 21 
AJ1 C10 H10  SING N N 22 
AJ1 C7  H7   SING N N 23 
AJ1 N14 H14  SING N N 24 
AJ1 C15 H151 SING N N 25 
AJ1 C15 H152 SING N N 26 
AJ1 C15 H153 SING N N 27 
# 
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 
AJ1 SMILES           ACDLabs              12.01 "O=C(Nc1ccc2nc(sc2c1)NC)C"                                                                    
AJ1 InChI            InChI                1.03  "InChI=1S/C10H11N3OS/c1-6(14)12-7-3-4-8-9(5-7)15-10(11-2)13-8/h3-5H,1-2H3,(H,11,13)(H,12,14)" 
AJ1 InChIKey         InChI                1.03  YPYAGNMJHWIZMQ-UHFFFAOYSA-N                                                                   
AJ1 SMILES_CANONICAL CACTVS               3.385 "CNc1sc2cc(NC(C)=O)ccc2n1"                                                                    
AJ1 SMILES           CACTVS               3.385 "CNc1sc2cc(NC(C)=O)ccc2n1"                                                                    
AJ1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)Nc1ccc2c(c1)sc(n2)NC"                                                                  
AJ1 SMILES           "OpenEye OEToolkits" 1.9.2 "CC(=O)Nc1ccc2c(c1)sc(n2)NC"                                                                  
# 
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 
AJ1 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[2-(methylamino)-1,3-benzothiazol-6-yl]acetamide"  
AJ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[2-(methylamino)-1,3-benzothiazol-6-yl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
AJ1 "Create component"  2012-02-15 EBI  
AJ1 "Modify descriptor" 2014-09-05 RCSB 
# 
