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 #