data_KSL # _chem_comp.id KSL _chem_comp.name "N-(2,6-dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H18 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-05-13 _chem_comp.pdbx_modified_date 2011-06-04 _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 314.384 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KSL _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 2ZOB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 KSL C8 C8 C 0 1 N N N 19.183 35.385 8.815 -3.705 1.064 -2.148 C8 KSL 1 KSL C7 C7 C 0 1 Y N N 19.065 36.221 7.548 -3.949 0.065 -1.047 C7 KSL 2 KSL C5 C5 C 0 1 Y N N 18.012 35.988 6.664 -4.953 -0.875 -1.176 C5 KSL 3 KSL C4 C4 C 0 1 Y N N 17.857 36.717 5.482 -5.178 -1.792 -0.166 C4 KSL 4 KSL C3 C3 C 0 1 Y N N 18.781 37.711 5.141 -4.398 -1.772 0.977 C3 KSL 5 KSL C6 C6 C 0 1 Y N N 20.068 37.274 7.233 -3.160 0.083 0.097 C6 KSL 6 KSL C2 C2 C 0 1 Y N N 19.882 38.026 5.969 -3.393 -0.836 1.112 C2 KSL 7 KSL C1 C1 C 0 1 N N N 20.867 39.110 5.611 -2.545 -0.814 2.358 C1 KSL 8 KSL N9 N9 N 0 1 N N N 21.133 37.565 8.039 -2.140 1.029 0.228 N9 KSL 9 KSL C10 C10 C 0 1 Y N N 22.397 37.048 7.894 -0.816 0.635 0.142 C10 KSL 10 KSL C18 C18 C 0 1 Y N N 23.533 37.599 8.685 0.216 1.600 0.170 C18 KSL 11 KSL C17 C17 C 0 1 Y N N 23.631 38.649 9.665 0.253 2.973 0.271 C17 KSL 12 KSL N16 N16 N 0 1 Y N N 24.918 38.705 10.057 1.535 3.341 0.244 N16 KSL 13 KSL C15 C15 C 0 1 Y N N 25.578 37.749 9.371 2.300 2.282 0.132 C15 KSL 14 KSL N14 N14 N 0 1 Y N N 24.753 37.075 8.546 1.532 1.182 0.083 N14 KSL 15 KSL C13 C13 C 0 1 Y N N 24.962 36.050 7.670 1.792 -0.174 -0.029 C13 KSL 16 KSL C12 C12 C 0 1 Y N N 23.894 35.526 6.919 0.757 -1.056 -0.051 C12 KSL 17 KSL N11 N11 N 0 1 Y N N 22.657 36.029 7.045 -0.511 -0.646 0.038 N11 KSL 18 KSL C19 C19 C 0 1 Y N N 26.303 35.409 7.490 3.183 -0.659 -0.126 C19 KSL 19 KSL C24 C24 C 0 1 Y N N 27.228 35.425 8.525 3.628 -1.289 -1.291 C24 KSL 20 KSL C23 C23 C 0 1 Y N N 28.467 34.813 8.381 4.929 -1.739 -1.373 C23 KSL 21 KSL C22 C22 C 0 1 Y N N 28.777 34.145 7.190 5.793 -1.568 -0.306 C22 KSL 22 KSL C21 C21 C 0 1 Y N N 27.857 34.120 6.141 5.359 -0.945 0.851 C21 KSL 23 KSL C20 C20 C 0 1 Y N N 26.610 34.739 6.303 4.062 -0.484 0.946 C20 KSL 24 KSL H8 H8 H 0 1 N N N 19.211 34.318 8.549 -4.310 1.954 -1.972 H8 KSL 25 KSL H8A H8A H 0 1 N N N 20.107 35.655 9.347 -2.650 1.339 -2.162 H8A KSL 26 KSL H8B H8B H 0 1 N N N 18.316 35.578 9.464 -3.978 0.623 -3.106 H8B KSL 27 KSL H5 H5 H 0 1 N N N 17.292 35.218 6.901 -5.564 -0.892 -2.066 H5 KSL 28 KSL H4 H4 H 0 1 N N N 17.021 36.513 4.829 -5.964 -2.526 -0.269 H4 KSL 29 KSL H3 H3 H 0 1 N N N 18.649 38.254 4.217 -4.577 -2.490 1.764 H3 KSL 30 KSL H1 H1 H 0 1 N N N 21.107 39.699 6.508 -1.723 -1.523 2.250 H1 KSL 31 KSL H1A H1A H 0 1 N N N 21.786 38.654 5.216 -2.143 0.188 2.506 H1A KSL 32 KSL H1B H1B H 0 1 N N N 20.426 39.768 4.848 -3.154 -1.093 3.217 H1B KSL 33 KSL HN9 HN9 H 0 1 N N N 20.980 38.204 8.793 -2.359 1.962 0.379 HN9 KSL 34 KSL H17 H17 H 0 1 N N N 22.824 39.274 10.019 -0.599 3.630 0.356 H17 KSL 35 KSL H15 H15 H 0 1 N N N 26.635 37.549 9.471 3.379 2.294 0.086 H15 KSL 36 KSL H12 H12 H 0 1 N N N 24.072 34.710 6.234 0.965 -2.112 -0.138 H12 KSL 37 KSL H24 H24 H 0 1 N N N 26.982 35.919 9.453 2.954 -1.423 -2.124 H24 KSL 38 KSL H23 H23 H 0 1 N N N 29.188 34.852 9.184 5.273 -2.227 -2.273 H23 KSL 39 KSL H22 H22 H 0 1 N N N 29.730 33.648 7.083 6.810 -1.923 -0.377 H22 KSL 40 KSL H21 H21 H 0 1 N N N 28.104 33.628 5.212 6.039 -0.815 1.680 H21 KSL 41 KSL H20 H20 H 0 1 N N N 25.882 34.698 5.506 3.727 0.006 1.847 H20 KSL 42 # 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 KSL C8 C7 SING N N 1 KSL C7 C5 DOUB Y N 2 KSL C7 C6 SING Y N 3 KSL C5 C4 SING Y N 4 KSL C4 C3 DOUB Y N 5 KSL C3 C2 SING Y N 6 KSL C6 C2 DOUB Y N 7 KSL C6 N9 SING N N 8 KSL C2 C1 SING N N 9 KSL N9 C10 SING N N 10 KSL C10 C18 SING Y N 11 KSL C10 N11 DOUB Y N 12 KSL C18 C17 DOUB Y N 13 KSL C18 N14 SING Y N 14 KSL C17 N16 SING Y N 15 KSL N16 C15 DOUB Y N 16 KSL C15 N14 SING Y N 17 KSL N14 C13 SING Y N 18 KSL C13 C12 DOUB Y N 19 KSL C13 C19 SING Y N 20 KSL C12 N11 SING Y N 21 KSL C19 C24 DOUB Y N 22 KSL C19 C20 SING Y N 23 KSL C24 C23 SING Y N 24 KSL C23 C22 DOUB Y N 25 KSL C22 C21 SING Y N 26 KSL C21 C20 DOUB Y N 27 KSL C8 H8 SING N N 28 KSL C8 H8A SING N N 29 KSL C8 H8B SING N N 30 KSL C5 H5 SING N N 31 KSL C4 H4 SING N N 32 KSL C3 H3 SING N N 33 KSL C1 H1 SING N N 34 KSL C1 H1A SING N N 35 KSL C1 H1B SING N N 36 KSL N9 HN9 SING N N 37 KSL C17 H17 SING N N 38 KSL C15 H15 SING N N 39 KSL C12 H12 SING N N 40 KSL C24 H24 SING N N 41 KSL C23 H23 SING N N 42 KSL C22 H22 SING N N 43 KSL C21 H21 SING N N 44 KSL C20 H20 SING N N 45 # 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 KSL SMILES ACDLabs 10.04 "n2cc(n1c(cnc1)c2Nc3c(cccc3C)C)c4ccccc4" KSL SMILES_CANONICAL CACTVS 3.341 "Cc1cccc(C)c1Nc2ncc(n3cncc23)c4ccccc4" KSL SMILES CACTVS 3.341 "Cc1cccc(C)c1Nc2ncc(n3cncc23)c4ccccc4" KSL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1Nc2c3cncn3c(cn2)c4ccccc4)C" KSL SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1Nc2c3cncn3c(cn2)c4ccccc4)C" KSL InChI InChI 1.03 "InChI=1S/C20H18N4/c1-14-7-6-8-15(2)19(14)23-20-18-11-21-13-24(18)17(12-22-20)16-9-4-3-5-10-16/h3-13H,1-2H3,(H,22,23)" KSL InChIKey InChI 1.03 KKYYLKPGILUPOA-UHFFFAOYSA-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 KSL "SYSTEMATIC NAME" ACDLabs 10.04 "N-(2,6-dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine" KSL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(2,6-dimethylphenyl)-5-phenyl-imidazo[5,1-c]pyrazin-8-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KSL "Create component" 2008-05-13 PDBJ KSL "Modify aromatic_flag" 2011-06-04 RCSB KSL "Modify descriptor" 2011-06-04 RCSB #