data_KSF # _chem_comp.id KSF _chem_comp.name "N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H13 Cl N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-04-14 _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 320.776 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KSF _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 2ZM1 _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 KSF CL23 CL23 CL 0 0 N N N 21.026 38.793 5.523 -4.686 -1.371 0.766 CL23 KSF 1 KSF C18 C18 C 0 1 Y N N 19.775 37.624 6.076 -4.197 0.188 0.181 C18 KSF 2 KSF C17 C17 C 0 1 Y N N 19.882 37.066 7.457 -2.890 0.392 -0.249 C17 KSF 3 KSF C22 C22 C 0 1 Y N N 18.903 36.169 7.891 -2.503 1.641 -0.716 C22 KSF 4 KSF C21 C21 C 0 1 Y N N 17.848 35.840 7.030 -3.416 2.676 -0.753 C21 KSF 5 KSF C20 C20 C 0 1 Y N N 17.740 36.363 5.735 -4.715 2.471 -0.325 C20 KSF 6 KSF C19 C19 C 0 1 Y N N 18.696 37.273 5.255 -5.107 1.227 0.135 C19 KSF 7 KSF N16 N16 N 0 1 N N N 20.941 37.420 8.252 -1.968 -0.659 -0.210 N16 KSF 8 KSF C2 C2 C 0 1 Y N N 22.239 36.971 8.093 -0.614 -0.387 -0.130 C2 KSF 9 KSF N3 N3 N 0 1 Y N N 22.558 35.924 7.300 -0.194 0.855 0.025 N3 KSF 10 KSF C4 C4 C 0 1 Y N N 23.824 35.504 7.178 1.106 1.147 0.105 C4 KSF 11 KSF C5 C5 C 0 1 Y N N 24.900 36.075 7.828 2.058 0.178 0.030 C5 KSF 12 KSF N6 N6 N 0 1 Y N N 24.657 37.122 8.659 1.677 -1.143 -0.134 N6 KSF 13 KSF C7 C7 C 0 1 Y N N 25.473 37.877 9.405 2.342 -2.304 -0.241 C7 KSF 14 KSF N8 N8 N 0 1 Y N N 24.749 38.804 10.058 1.484 -3.285 -0.383 N8 KSF 15 KSF C9 C9 C 0 1 Y N N 23.448 38.680 9.742 0.240 -2.804 -0.373 C9 KSF 16 KSF C1 C1 C 0 1 Y N N 23.387 37.592 8.816 0.327 -1.440 -0.209 C1 KSF 17 KSF C10 C10 C 0 1 Y N N 26.260 35.461 7.566 3.488 0.533 0.120 C10 KSF 18 KSF C11 C11 C 0 1 Y N N 26.570 34.972 6.270 4.004 1.071 1.302 C11 KSF 19 KSF C12 C12 C 0 1 Y N N 27.809 34.359 5.977 5.341 1.400 1.379 C12 KSF 20 KSF C13 C13 C 0 1 Y N N 28.748 34.218 7.007 6.171 1.199 0.290 C13 KSF 21 KSF C14 C14 C 0 1 Y N N 28.434 34.665 8.316 5.667 0.666 -0.883 C14 KSF 22 KSF C15 C15 C 0 1 Y N N 27.202 35.285 8.587 4.333 0.327 -0.973 C15 KSF 23 KSF H22 H22 H 0 1 N N N 18.959 35.734 8.878 -1.489 1.803 -1.050 H22 KSF 24 KSF H21 H21 H 0 1 N N N 17.088 35.156 7.378 -3.115 3.648 -1.117 H21 KSF 25 KSF H20 H20 H 0 1 N N N 16.917 36.065 5.102 -5.427 3.283 -0.354 H20 KSF 26 KSF H19 H19 H 0 1 N N N 18.600 37.696 4.266 -6.123 1.069 0.464 H19 KSF 27 KSF HN16 HN16 H 0 0 N N N 20.761 38.052 9.006 -2.278 -1.577 -0.238 HN16 KSF 28 KSF H4 H4 H 0 1 N N N 24.016 34.663 6.528 1.410 2.176 0.232 H4 KSF 29 KSF H7 H7 H 0 1 N N N 26.545 37.760 9.472 3.416 -2.414 -0.215 H7 KSF 30 KSF H9 H9 H 0 1 N N N 22.625 39.275 10.109 -0.669 -3.379 -0.471 H9 KSF 31 KSF H11 H11 H 0 1 N N N 25.836 35.072 5.484 3.358 1.230 2.152 H11 KSF 32 KSF H12 H12 H 0 1 N N N 28.028 34.007 4.980 5.741 1.817 2.292 H12 KSF 33 KSF H13 H13 H 0 1 N N N 29.709 33.770 6.805 7.217 1.459 0.356 H13 KSF 34 KSF H14 H14 H 0 1 N N N 29.149 34.527 9.113 6.320 0.511 -1.729 H14 KSF 35 KSF H15 H15 H 0 1 N N N 26.981 35.627 9.587 3.942 -0.093 -1.888 H15 KSF 36 # 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 KSF CL23 C18 SING N N 1 KSF C18 C17 DOUB Y N 2 KSF C18 C19 SING Y N 3 KSF C17 C22 SING Y N 4 KSF C17 N16 SING N N 5 KSF C22 C21 DOUB Y N 6 KSF C21 C20 SING Y N 7 KSF C20 C19 DOUB Y N 8 KSF N16 C2 SING N N 9 KSF C2 N3 DOUB Y N 10 KSF C2 C1 SING Y N 11 KSF N3 C4 SING Y N 12 KSF C4 C5 DOUB Y N 13 KSF C5 N6 SING Y N 14 KSF C5 C10 SING Y N 15 KSF N6 C7 SING Y N 16 KSF N6 C1 SING Y N 17 KSF C7 N8 DOUB Y N 18 KSF N8 C9 SING Y N 19 KSF C9 C1 DOUB Y N 20 KSF C10 C11 DOUB Y N 21 KSF C10 C15 SING Y N 22 KSF C11 C12 SING Y N 23 KSF C12 C13 DOUB Y N 24 KSF C13 C14 SING Y N 25 KSF C14 C15 DOUB Y N 26 KSF C22 H22 SING N N 27 KSF C21 H21 SING N N 28 KSF C20 H20 SING N N 29 KSF C19 H19 SING N N 30 KSF N16 HN16 SING N N 31 KSF C4 H4 SING N N 32 KSF C7 H7 SING N N 33 KSF C9 H9 SING N N 34 KSF C11 H11 SING N N 35 KSF C12 H12 SING N N 36 KSF C13 H13 SING N N 37 KSF C14 H14 SING N N 38 KSF C15 H15 SING N N 39 # 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 KSF SMILES ACDLabs 10.04 "Clc1ccccc1Nc3ncc(n2c3cnc2)c4ccccc4" KSF SMILES_CANONICAL CACTVS 3.341 "Clc1ccccc1Nc2ncc(n3cncc23)c4ccccc4" KSF SMILES CACTVS 3.341 "Clc1ccccc1Nc2ncc(n3cncc23)c4ccccc4" KSF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2cnc(c3n2cnc3)Nc4ccccc4Cl" KSF SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2cnc(c3n2cnc3)Nc4ccccc4Cl" KSF InChI InChI 1.03 "InChI=1S/C18H13ClN4/c19-14-8-4-5-9-15(14)22-18-17-10-20-12-23(17)16(11-21-18)13-6-2-1-3-7-13/h1-12H,(H,21,22)" KSF InChIKey InChI 1.03 NNBICZMPIJMWGC-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 KSF "SYSTEMATIC NAME" ACDLabs 10.04 "N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine" KSF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(2-chlorophenyl)-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 KSF "Create component" 2008-04-14 PDBJ KSF "Modify aromatic_flag" 2011-06-04 RCSB KSF "Modify descriptor" 2011-06-04 RCSB #