data_YK9 # _chem_comp.id YK9 _chem_comp.name "4-(1H-IMIDAZO[4,5-C]PYRIDIN-2-YL)FLUOREN-9-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H11 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-26 _chem_comp.pdbx_modified_date 2011-10-21 _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 297.310 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YK9 _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 2YK9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 YK9 C15 C15 C 0 1 Y N N 8.565 10.336 23.442 -0.933 -3.151 -0.114 C15 YK9 1 YK9 C19 C19 C 0 1 Y N N 7.489 9.742 22.797 -2.272 -3.492 -0.131 C19 YK9 2 YK9 C8 C8 C 0 1 Y N N 8.402 11.524 24.148 -0.549 -1.820 -0.067 C8 YK9 3 YK9 C14 C14 C 0 1 Y N N 6.227 10.304 22.868 -3.245 -2.507 -0.101 C14 YK9 4 YK9 C20 C20 C 0 1 Y N N 11.569 14.683 28.145 4.641 0.874 -0.378 C20 YK9 5 YK9 C22 C22 C 0 1 Y N N 12.856 14.708 27.650 5.419 -0.245 -0.168 C22 YK9 6 YK9 C21 C21 C 0 1 Y N N 12.146 14.446 25.487 3.588 -1.536 0.409 C21 YK9 7 YK9 C3 C3 C 0 1 Y N N 7.137 12.110 24.223 -1.512 -0.819 -0.035 C3 YK9 8 YK9 C7 C7 C 0 1 Y N N 6.039 11.481 23.595 -2.873 -1.168 -0.053 C7 YK9 9 YK9 C17 C17 C 0 1 Y N N 10.545 14.528 27.213 3.268 0.782 -0.185 C17 YK9 10 YK9 C18 C18 C 0 1 Y N N 10.800 14.388 25.850 2.724 -0.455 0.220 C18 YK9 11 YK9 C5 C5 C 0 1 Y N N 8.659 14.316 26.082 1.075 0.955 0.036 C5 YK9 12 YK9 C1 C1 C 0 1 Y N N 6.639 13.304 24.940 -1.402 0.660 0.016 C1 YK9 13 YK9 C9 C9 C 0 1 N N N 4.797 12.244 23.890 -3.662 0.086 -0.012 C9 YK9 14 YK9 C2 C2 C 0 1 Y N N 7.208 14.269 25.792 -0.292 1.514 0.050 C2 YK9 15 YK9 C6 C6 C 0 1 Y N N 6.400 15.249 26.395 -0.485 2.899 0.096 C6 YK9 16 YK9 C13 C13 C 0 1 Y N N 5.028 15.286 26.172 -1.759 3.424 0.110 C13 YK9 17 YK9 C10 C10 C 0 1 Y N N 4.441 14.362 25.329 -2.863 2.586 0.078 C10 YK9 18 YK9 N23 N23 N 0 1 Y N N 13.153 14.598 26.350 4.882 -1.393 0.211 N23 YK9 19 YK9 N11 N11 N 0 1 Y N N 9.165 14.493 27.334 2.209 1.652 -0.293 N11 YK9 20 YK9 C30 C30 C 0 1 Y N N 5.231 13.381 24.739 -2.694 1.207 0.031 C30 YK9 21 YK9 N12 N12 N 0 1 Y N N 9.605 14.243 25.155 1.387 -0.283 0.336 N12 YK9 22 YK9 O16 O16 O 0 1 N N N 3.648 11.992 23.505 -4.873 0.177 -0.013 O16 YK9 23 YK9 H15 H15 H 0 1 N N N 9.539 9.871 23.395 -0.182 -3.926 -0.134 H15 YK9 24 YK9 H19 H19 H 0 1 N N N 7.639 8.832 22.234 -2.561 -4.532 -0.169 H19 YK9 25 YK9 H8 H8 H 0 1 N N N 9.247 11.989 24.634 0.500 -1.561 -0.054 H8 YK9 26 YK9 H14 H14 H 0 1 N N N 5.394 9.836 22.365 -4.290 -2.778 -0.115 H14 YK9 27 YK9 H20 H20 H 0 1 N N N 11.365 14.779 29.201 5.092 1.807 -0.683 H20 YK9 28 YK9 H22 H22 H 0 1 N N N 13.670 14.823 28.351 6.487 -0.183 -0.315 H22 YK9 29 YK9 H21 H21 H 0 1 N N N 12.389 14.362 24.438 3.194 -2.492 0.718 H21 YK9 30 YK9 H11 H11 H 0 1 N N N 8.640 14.581 28.181 2.255 2.585 -0.553 H11 YK9 31 YK9 H6 H6 H 0 1 N N N 6.853 15.986 27.042 0.369 3.560 0.122 H6 YK9 32 YK9 H13 H13 H 0 1 N N N 4.422 16.036 26.657 -1.898 4.494 0.146 H13 YK9 33 YK9 H10 H10 H 0 1 N N N 3.380 14.401 25.130 -3.858 3.007 0.089 H10 YK9 34 # 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 YK9 C15 C19 SING Y N 1 YK9 C15 C8 DOUB Y N 2 YK9 C19 C14 DOUB Y N 3 YK9 C8 C3 SING Y N 4 YK9 C14 C7 SING Y N 5 YK9 C20 C22 SING Y N 6 YK9 C20 C17 DOUB Y N 7 YK9 C22 N23 DOUB Y N 8 YK9 C21 C18 DOUB Y N 9 YK9 C21 N23 SING Y N 10 YK9 C3 C7 DOUB Y N 11 YK9 C3 C1 SING Y N 12 YK9 C7 C9 SING N N 13 YK9 C17 C18 SING Y N 14 YK9 C17 N11 SING Y N 15 YK9 C18 N12 SING Y N 16 YK9 C5 C2 SING Y N 17 YK9 C5 N11 SING Y N 18 YK9 C5 N12 DOUB Y N 19 YK9 C1 C2 SING Y N 20 YK9 C1 C30 DOUB Y N 21 YK9 C9 C30 SING N N 22 YK9 C9 O16 DOUB N N 23 YK9 C2 C6 DOUB Y N 24 YK9 C6 C13 SING Y N 25 YK9 C13 C10 DOUB Y N 26 YK9 C10 C30 SING Y N 27 YK9 C15 H15 SING N N 28 YK9 C19 H19 SING N N 29 YK9 C8 H8 SING N N 30 YK9 C14 H14 SING N N 31 YK9 C20 H20 SING N N 32 YK9 C22 H22 SING N N 33 YK9 C21 H21 SING N N 34 YK9 N11 H11 SING N N 35 YK9 C6 H6 SING N N 36 YK9 C13 H13 SING N N 37 YK9 C10 H10 SING N N 38 # 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 YK9 SMILES ACDLabs 12.01 "O=C4c3cccc(c2nc1cnccc1n2)c3c5ccccc45" YK9 SMILES_CANONICAL CACTVS 3.370 "O=C1c2ccccc2c3c(cccc13)c4[nH]c5ccncc5n4" YK9 SMILES CACTVS 3.370 "O=C1c2ccccc2c3c(cccc13)c4[nH]c5ccncc5n4" YK9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)-c3c(cccc3C2=O)c4[nH]c5ccncc5n4" YK9 SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)-c3c(cccc3C2=O)c4[nH]c5ccncc5n4" YK9 InChI InChI 1.03 "InChI=1S/C19H11N3O/c23-18-12-5-2-1-4-11(12)17-13(18)6-3-7-14(17)19-21-15-8-9-20-10-16(15)22-19/h1-10H,(H,21,22)" YK9 InChIKey InChI 1.03 MAPDUHHTXROZLC-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 YK9 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(1H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-one" YK9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "4-(1H-imidazo[4,5-c]pyridin-2-yl)fluoren-9-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YK9 "Create component" 2011-05-26 EBI YK9 "Modify aromatic_flag" 2011-06-04 RCSB YK9 "Modify descriptor" 2011-06-04 RCSB #