data_AJG
# 
_chem_comp.id                                    AJG 
_chem_comp.name                                  "N-(6-CYANO-3H-1,3-BENZOTHIAZOL-2-YLIDENE)ETHANAMIDE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H7 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                     2015-06-15 
_chem_comp.pdbx_modified_date                    2016-06-24 
_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                        217.247 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AJG 
_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        5A4T 
_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 
AJG NAH  NAH  N 0 1 N N N -46.445 -5.691 24.502 0.665  -1.512 -0.000 NAH  AJG 1  
AJG CAN  CAN  C 0 1 Y N N -45.111 -5.496 24.582 -0.649 -1.096 -0.000 CAN  AJG 2  
AJG CAF  CAF  C 0 1 Y N N -44.132 -6.319 24.189 -1.814 -1.882 -0.000 CAF  AJG 3  
AJG CAE  CAE  C 0 1 Y N N -42.792 -5.973 24.341 -3.055 -1.299 0.000  CAE  AJG 4  
AJG CAL  CAL  C 0 1 Y N N -42.489 -4.747 24.919 -3.188 0.094  -0.000 CAL  AJG 5  
AJG CAD  CAD  C 0 1 N N N -41.145 -4.319 25.106 -4.487 0.697  0.000  CAD  AJG 6  
AJG NAB  NAB  N 0 1 N N N -40.078 -3.979 25.255 -5.517 1.175  0.000  NAB  AJG 7  
AJG CAG  CAG  C 0 1 Y N N -43.531 -3.920 25.314 -2.041 0.889  -0.000 CAG  AJG 8  
AJG CAO  CAO  C 0 1 Y N N -44.793 -4.306 25.139 -0.795 0.294  0.000  CAO  AJG 9  
AJG SAJ  SAJ  S 0 1 N N N -46.171 -3.548 25.513 0.844  0.958  0.000  SAJ  AJG 10 
AJG CAM  CAM  C 0 1 N N N -47.179 -4.676 24.959 1.632  -0.571 -0.000 CAM  AJG 11 
AJG NAI  NAI  N 0 1 N N N -48.515 -4.683 25.017 2.945  -0.784 0.000  NAI  AJG 12 
AJG CAK  CAK  C 0 1 N N N -49.300 -3.604 24.795 3.786  0.245  0.000  CAK  AJG 13 
AJG OAC  OAC  O 0 1 N N N -50.522 -3.666 24.911 3.355  1.382  -0.000 OAC  AJG 14 
AJG CAA  CAA  C 0 1 N N N -48.673 -2.289 24.336 5.273  0.003  0.000  CAA  AJG 15 
AJG HAH  HAH  H 0 1 N N N -46.849 -6.527 24.131 0.889  -2.456 0.004  HAH  AJG 16 
AJG HAF  HAF  H 0 1 N N N -44.386 -7.270 23.745 -1.731 -2.959 -0.001 HAF  AJG 17 
AJG HAE  HAE  H 0 1 N N N -42.008 -6.641 24.018 -3.938 -1.921 0.000  HAE  AJG 18 
AJG HAG  HAG  H 0 1 N N N -43.318 -2.962 25.764 -2.127 1.966  -0.001 HAG  AJG 19 
AJG HAA1 HAA1 H 0 0 N N N -49.465 -1.544 24.167 5.467  -1.070 0.001  HAA1 AJG 20 
AJG HAA2 HAA2 H 0 0 N N N -47.984 -1.922 25.110 5.715  0.452  -0.890 HAA2 AJG 21 
AJG HAA3 HAA3 H 0 0 N N N -48.119 -2.454 23.400 5.714  0.452  0.890  HAA3 AJG 22 
# 
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 
AJG NAH CAN  SING N N 1  
AJG NAH CAM  SING N N 2  
AJG CAN CAF  SING Y N 3  
AJG CAN CAO  DOUB Y N 4  
AJG CAF CAE  DOUB Y N 5  
AJG CAE CAL  SING Y N 6  
AJG CAL CAD  SING N N 7  
AJG CAL CAG  DOUB Y N 8  
AJG CAD NAB  TRIP N N 9  
AJG CAG CAO  SING Y N 10 
AJG CAO SAJ  SING N N 11 
AJG SAJ CAM  SING N N 12 
AJG CAM NAI  DOUB N N 13 
AJG NAI CAK  SING N N 14 
AJG CAK OAC  DOUB N N 15 
AJG CAK CAA  SING N N 16 
AJG NAH HAH  SING N N 17 
AJG CAF HAF  SING N N 18 
AJG CAE HAE  SING N N 19 
AJG CAG HAG  SING N N 20 
AJG CAA HAA1 SING N N 21 
AJG CAA HAA2 SING N N 22 
AJG CAA HAA3 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 
AJG InChI            InChI                1.03  "InChI=1S/C10H7N3OS/c1-6(14)12-10-13-8-3-2-7(5-11)4-9(8)15-10/h2-4H,1H3,(H,12,13,14)" 
AJG InChIKey         InChI                1.03  JGSLDMQYARUFDJ-UHFFFAOYSA-N                                                           
AJG SMILES_CANONICAL CACTVS               3.385 "CC(=O)N=C1Nc2ccc(cc2S1)C#N"                                                          
AJG SMILES           CACTVS               3.385 "CC(=O)N=C1Nc2ccc(cc2S1)C#N"                                                          
AJG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N=C1Nc2ccc(cc2S1)C#N"                                                          
AJG SMILES           "OpenEye OEToolkits" 1.7.6 "CC(=O)N=C1Nc2ccc(cc2S1)C#N"                                                          
# 
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 
AJG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(6-cyano-3H-1,3-benzothiazol-2-ylidene)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 
AJG "Create component" 2015-06-15 EBI  
AJG "Initial release"  2016-06-29 RCSB 
# 
