data_0JP # _chem_comp.id 0JP _chem_comp.name "8,9-dimethoxy-1-(1,3-thiazol-5-yl)-5,6-dihydroimidazo[5,1-a]isoquinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-25 _chem_comp.pdbx_modified_date 2012-03-09 _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 313.374 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0JP _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 4DFF _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 0JP C17 C17 C 0 1 Y N N 7.661 38.334 56.997 0.646 0.709 0.167 C17 0JP 1 0JP C2 C2 C 0 1 Y N N 8.575 38.472 59.652 3.039 -0.678 -0.153 C2 0JP 2 0JP C11 C11 C 0 1 Y N N 9.086 37.661 53.935 -1.989 1.190 -1.077 C11 0JP 3 0JP C7 C7 C 0 1 Y N N 10.944 41.491 55.705 -1.811 -3.290 0.132 C7 0JP 4 0JP C13 C13 C 0 1 Y N N 8.825 37.876 51.752 -3.651 2.389 -0.208 C13 0JP 5 0JP C16 C16 C 0 1 Y N N 8.813 39.078 57.308 0.644 -0.669 -0.003 C16 0JP 6 0JP C3 C3 C 0 1 Y N N 9.265 39.138 58.657 1.847 -1.371 -0.183 C3 0JP 7 0JP C18 C18 C 0 1 Y N N 6.928 37.680 57.997 1.849 1.395 0.182 C18 0JP 8 0JP C1 C1 C 0 1 Y N N 7.387 37.736 59.326 3.045 0.697 0.028 C1 0JP 9 0JP C9 C9 C 0 1 Y N N 9.820 39.873 54.918 -1.912 -1.128 -0.086 C9 0JP 10 0JP C15 C15 C 0 1 Y N N 9.570 39.829 56.297 -0.592 -1.466 0.011 C15 0JP 11 0JP C10 C10 C 0 1 Y N N 9.402 38.992 53.824 -2.459 0.235 -0.244 C10 0JP 12 0JP C4 C4 C 0 1 N N N 10.467 39.981 59.002 1.836 -2.855 -0.421 C4 0JP 13 0JP C5 C5 C 0 1 N N N 10.341 41.274 58.186 0.719 -3.563 0.342 C5 0JP 14 0JP C22 C22 C 0 1 N N N 5.143 36.783 56.540 0.599 3.393 0.498 C22 0JP 15 0JP C21 C21 C 0 1 N N N 6.764 36.999 61.596 5.417 0.595 -0.109 C21 0JP 16 0JP N12 N12 N 0 1 Y N N 8.741 36.994 52.765 -2.653 2.324 -1.024 N12 0JP 17 0JP N8 N8 N 0 1 Y N N 10.692 40.891 54.590 -2.625 -2.275 -0.010 N8 0JP 18 0JP N6 N6 N 0 1 Y N N 10.305 40.894 56.758 -0.543 -2.845 0.165 N6 0JP 19 0JP O19 O19 O 0 1 N N N 5.796 36.890 57.812 1.863 2.745 0.347 O19 0JP 20 0JP O20 O20 O 0 1 N N N 6.622 36.973 60.166 4.227 1.369 0.055 O20 0JP 21 0JP S14 S14 S 0 1 Y N N 9.329 39.486 52.166 -3.840 0.906 0.621 S14 0JP 22 0JP H17 H17 H 0 1 N N N 7.335 38.265 55.970 -0.285 1.244 0.281 H17 0JP 23 0JP H2 H2 H 0 1 N N N 8.929 38.505 60.672 3.973 -1.209 -0.271 H2 0JP 24 0JP H11 H11 H 0 1 N N N 9.105 37.154 54.889 -1.140 1.036 -1.727 H11 0JP 25 0JP H7 H7 H 0 1 N N N 11.581 42.358 55.796 -2.112 -4.325 0.212 H7 0JP 26 0JP H13 H13 H 0 1 N N N 8.591 37.597 50.735 -4.278 3.257 -0.069 H13 0JP 27 0JP H42 2H4 H 0 1 N N N 11.393 39.451 58.733 1.707 -3.040 -1.488 2H4 0JP 28 0JP H41 1H4 H 0 1 N N N 10.474 40.210 60.078 2.794 -3.270 -0.106 1H4 0JP 29 0JP H52 2H5 H 0 1 N N N 11.205 41.927 58.380 0.611 -4.580 -0.035 2H5 0JP 30 0JP H51 1H5 H 0 1 N N N 9.415 41.802 58.458 0.969 -3.595 1.402 1H5 0JP 31 0JP H223 3H22 H 0 0 N N N 4.277 36.110 56.627 -0.010 3.212 -0.387 3H22 0JP 32 0JP H221 1H22 H 0 0 N N N 4.803 37.778 56.218 0.090 2.996 1.377 1H22 0JP 33 0JP H222 2H22 H 0 0 N N N 5.848 36.379 55.799 0.753 4.465 0.621 2H22 0JP 34 0JP H213 3H21 H 0 0 N N N 6.042 36.304 62.049 6.286 1.252 -0.068 3H21 0JP 35 0JP H212 2H21 H 0 0 N N N 7.786 36.696 61.868 5.483 -0.144 0.689 2H21 0JP 36 0JP H211 1H21 H 0 0 N N N 6.573 38.018 61.965 5.391 0.088 -1.073 1H21 0JP 37 # 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 0JP C13 S14 SING Y N 1 0JP C13 N12 DOUB Y N 2 0JP S14 C10 SING Y N 3 0JP N12 C11 SING Y N 4 0JP C10 C11 DOUB Y N 5 0JP C10 C9 SING N N 6 0JP N8 C9 SING Y N 7 0JP N8 C7 DOUB Y N 8 0JP C9 C15 DOUB Y N 9 0JP C7 N6 SING Y N 10 0JP C15 N6 SING Y N 11 0JP C15 C16 SING N N 12 0JP C22 O19 SING N N 13 0JP N6 C5 SING N N 14 0JP C17 C16 DOUB Y N 15 0JP C17 C18 SING Y N 16 0JP C16 C3 SING Y N 17 0JP O19 C18 SING N N 18 0JP C18 C1 DOUB Y N 19 0JP C5 C4 SING N N 20 0JP C3 C4 SING N N 21 0JP C3 C2 DOUB Y N 22 0JP C1 C2 SING Y N 23 0JP C1 O20 SING N N 24 0JP O20 C21 SING N N 25 0JP C17 H17 SING N N 26 0JP C2 H2 SING N N 27 0JP C11 H11 SING N N 28 0JP C7 H7 SING N N 29 0JP C13 H13 SING N N 30 0JP C4 H42 SING N N 31 0JP C4 H41 SING N N 32 0JP C5 H52 SING N N 33 0JP C5 H51 SING N N 34 0JP C22 H223 SING N N 35 0JP C22 H221 SING N N 36 0JP C22 H222 SING N N 37 0JP C21 H213 SING N N 38 0JP C21 H212 SING N N 39 0JP C21 H211 SING N N 40 # 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 0JP SMILES ACDLabs 12.01 "n1cn4c(c1c2scnc2)c3cc(OC)c(OC)cc3CC4" 0JP InChI InChI 1.03 "InChI=1S/C16H15N3O2S/c1-20-12-5-10-3-4-19-8-18-15(14-7-17-9-22-14)16(19)11(10)6-13(12)21-2/h5-9H,3-4H2,1-2H3" 0JP InChIKey InChI 1.03 GFIAXSKRRKHJBD-UHFFFAOYSA-N 0JP SMILES_CANONICAL CACTVS 3.370 "COc1cc2CCn3cnc(c4scnc4)c3c2cc1OC" 0JP SMILES CACTVS 3.370 "COc1cc2CCn3cnc(c4scnc4)c3c2cc1OC" 0JP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc2c(cc1OC)-c3c(ncn3CC2)c4cncs4" 0JP SMILES "OpenEye OEToolkits" 1.7.6 "COc1cc2c(cc1OC)-c3c(ncn3CC2)c4cncs4" # 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 0JP "SYSTEMATIC NAME" ACDLabs 12.01 "8,9-dimethoxy-1-(1,3-thiazol-5-yl)-5,6-dihydroimidazo[5,1-a]isoquinoline" 0JP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-(8,9-dimethoxy-5,6-dihydroimidazo[5,1-a]isoquinolin-1-yl)-1,3-thiazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0JP "Create component" 2012-01-25 RCSB #