data_1AJ
# 
_chem_comp.id                                    1AJ 
_chem_comp.name                                  "6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl(1H-imidazol-1-yl)methanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 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                     2012-11-15 
_chem_comp.pdbx_modified_date                    2013-03-29 
_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                        233.290 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1AJ 
_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        4HXK 
_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 
1AJ CAH CAH C 0 1 N N N -12.710 -6.309 0.215  -0.534 2.001  0.809  CAH 1AJ 1  
1AJ CAG CAG C 0 1 N N N -13.252 -5.351 -0.776 -1.753 1.855  -0.106 CAG 1AJ 2  
1AJ CAN CAN C 0 1 Y N N -12.259 -4.515 -1.505 -2.227 0.417  -0.073 CAN 1AJ 3  
1AJ SAK SAK S 0 1 Y N N -12.516 -3.240 -2.476 -3.818 -0.135 -0.580 SAK 1AJ 4  
1AJ CAC CAC C 0 1 Y N N -10.975 -2.871 -2.898 -3.401 -1.798 -0.197 CAC 1AJ 5  
1AJ CAD CAD C 0 1 Y N N -10.050 -3.796 -2.263 -2.157 -1.850 0.269  CAD 1AJ 6  
1AJ CAM CAM C 0 1 Y N N -10.847 -4.796 -1.413 -1.493 -0.630 0.348  CAM 1AJ 7  
1AJ CAI CAI C 0 1 N N N -10.355 -5.939 -0.588 -0.068 -0.479 0.869  CAI 1AJ 8  
1AJ NAO NAO N 0 1 N N N -11.300 -6.545 0.299  0.385  0.882  0.548  NAO 1AJ 9  
1AJ CAL CAL C 0 1 N N N -10.896 -7.458 1.366  1.609  1.099  0.029  CAL 1AJ 10 
1AJ OAA OAA O 0 1 N N N -11.800 -7.907 2.060  1.923  2.213  -0.342 OAA 1AJ 11 
1AJ NAP NAP N 0 1 Y N N -9.527  -7.883 1.698  2.485  0.081  -0.080 NAP 1AJ 12 
1AJ CAE CAE C 0 1 Y N N -9.246  -8.737 2.714  3.519  -0.016 -0.982 CAE 1AJ 13 
1AJ CAB CAB C 0 1 Y N N -7.867  -8.925 2.745  4.136  -1.186 -0.740 CAB 1AJ 14 
1AJ NAJ NAJ N 0 1 Y N N -7.341  -8.186 1.757  3.505  -1.794 0.278  NAJ 1AJ 15 
1AJ CAF CAF C 0 1 Y N N -8.357  -7.558 1.128  2.519  -1.046 0.686  CAF 1AJ 16 
1AJ H1  H1  H 0 1 N N N -13.030 -5.953 1.206  -0.030 2.945  0.599  H1  1AJ 17 
1AJ H2  H2  H 0 1 N N N -13.935 -4.672 -0.245 -2.551 2.510  0.243  H2  1AJ 18 
1AJ H3  H3  H 0 1 N N N -10.689 -2.060 -3.552 -4.056 -2.648 -0.320 H3  1AJ 19 
1AJ H4  H4  H 0 1 N N N -8.976  -3.782 -2.372 -1.693 -2.778 0.567  H4  1AJ 20 
1AJ H5  H5  H 0 1 N N N -9.998  -6.718 -1.277 -0.051 -0.629 1.948  H5  1AJ 21 
1AJ H6  H6  H 0 1 N N N -9.965  -9.191 3.381  3.784  0.707  -1.738 H6  1AJ 22 
1AJ H7  H7  H 0 1 N N N -7.322  -9.550 3.437  4.992  -1.572 -1.274 H7  1AJ 23 
1AJ H8  H8  H 0 1 N N N -8.244  -6.890 0.287  1.842  -1.280 1.494  H8  1AJ 24 
1AJ H9  H9  H 0 1 N N N -13.181 -7.281 0.005  -0.850 1.979  1.852  H9  1AJ 25 
1AJ H10 H10 H 0 1 N N N -13.816 -5.927 -1.524 -1.479 2.126  -1.126 H10 1AJ 26 
1AJ H11 H11 H 0 1 N N N -9.514  -5.574 0.020  0.582  -1.207 0.384  H11 1AJ 27 
# 
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 
1AJ CAC SAK SING Y N 1  
1AJ CAC CAD DOUB Y N 2  
1AJ SAK CAN SING Y N 3  
1AJ CAD CAM SING Y N 4  
1AJ CAN CAM DOUB Y N 5  
1AJ CAN CAG SING N N 6  
1AJ CAM CAI SING N N 7  
1AJ CAG CAH SING N N 8  
1AJ CAI NAO SING N N 9  
1AJ CAH NAO SING N N 10 
1AJ NAO CAL SING N N 11 
1AJ CAF NAP SING Y N 12 
1AJ CAF NAJ DOUB Y N 13 
1AJ CAL NAP SING N N 14 
1AJ CAL OAA DOUB N N 15 
1AJ NAP CAE SING Y N 16 
1AJ NAJ CAB SING Y N 17 
1AJ CAE CAB DOUB Y N 18 
1AJ CAH H1  SING N N 19 
1AJ CAG H2  SING N N 20 
1AJ CAC H3  SING N N 21 
1AJ CAD H4  SING N N 22 
1AJ CAI H5  SING N N 23 
1AJ CAE H6  SING N N 24 
1AJ CAB H7  SING N N 25 
1AJ CAF H8  SING N N 26 
1AJ CAH H9  SING N N 27 
1AJ CAG H10 SING N N 28 
1AJ CAI H11 SING N N 29 
# 
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 
1AJ SMILES           ACDLabs              12.01 "O=C(N2CCc1sccc1C2)n3ccnc3"                                                                
1AJ InChI            InChI                1.03  "InChI=1S/C11H11N3OS/c15-11(14-5-3-12-8-14)13-4-1-10-9(7-13)2-6-16-10/h2-3,5-6,8H,1,4,7H2" 
1AJ InChIKey         InChI                1.03  APSNVRPXZYEUPY-UHFFFAOYSA-N                                                                
1AJ SMILES_CANONICAL CACTVS               3.370 "O=C(N1CCc2sccc2C1)n3ccnc3"                                                                
1AJ SMILES           CACTVS               3.370 "O=C(N1CCc2sccc2C1)n3ccnc3"                                                                
1AJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1csc2c1CN(CC2)C(=O)n3ccnc3"                                                              
1AJ SMILES           "OpenEye OEToolkits" 1.7.6 "c1csc2c1CN(CC2)C(=O)n3ccnc3"                                                              
# 
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 
1AJ "SYSTEMATIC NAME" ACDLabs              12.01 "6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl(1H-imidazol-1-yl)methanone" 
1AJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl(imidazol-1-yl)methanone"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1AJ "Create component" 2012-11-15 RCSB 
1AJ "Initial release"  2013-04-03 RCSB 
# 
