data_X8E # _chem_comp.id X8E _chem_comp.name "5-METHYL-8-PYRIDIN-4-YL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-03-09 _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 276.293 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X8E _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 2X8E _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 X8E C13 C13 C 0 1 Y N N 1.548 -5.181 18.641 1.125 -1.984 -0.001 C13 X8E 1 X8E C12 C12 C 0 1 Y N N 2.659 -5.592 17.937 -0.169 -2.416 -0.001 C12 X8E 2 X8E C17 C17 C 0 1 Y N N -0.497 -4.467 20.564 3.876 -1.077 0.000 C17 X8E 3 X8E C21 C21 C 0 1 Y N N 0.306 -2.254 20.706 3.135 1.205 0.000 C21 X8E 4 X8E C15 C15 C 0 1 Y N N 2.785 -3.364 19.533 0.380 0.318 0.000 C15 X8E 5 X8E C18 C18 C 0 1 Y N N -1.626 -3.960 21.367 5.174 -0.608 0.000 C18 X8E 6 X8E C20 C20 C 0 1 Y N N -0.730 -1.875 21.451 4.461 1.587 0.000 C20 X8E 7 X8E C14 C14 C 0 1 Y N N 1.598 -4.061 19.448 1.413 -0.616 -0.000 C14 X8E 8 X8E C16 C16 C 0 1 Y N N 0.449 -3.591 20.227 2.823 -0.158 0.000 C16 X8E 9 X8E C11 C11 C 0 1 Y N N 3.842 -4.891 18.022 -1.218 -1.490 -0.000 C11 X8E 10 X8E C10 C10 C 0 1 Y N N 3.889 -3.777 18.826 -0.938 -0.113 0.000 C10 X8E 11 X8E C3 C3 C 0 1 N N N 6.179 -4.628 17.434 -3.609 -1.039 0.001 C3 X8E 12 X8E C2 C2 C 0 1 N N N 5.036 -5.307 17.297 -2.612 -1.949 0.000 C2 X8E 13 X8E C4 C4 C 0 1 N N N 6.152 -3.437 18.294 -3.291 0.391 0.000 C4 X8E 14 X8E C7 C7 C 0 1 N N N 5.497 -1.789 19.667 -1.964 2.163 -0.000 C7 X8E 15 X8E C1 C1 C 0 1 N N N 4.964 -6.522 16.452 -2.927 -3.422 -0.001 C1 X8E 16 X8E N19 N19 N 0 1 Y N N -1.660 -2.650 21.785 5.425 0.687 0.000 N19 X8E 17 X8E N5 N5 N 0 1 N N N 7.166 -2.653 18.497 -4.065 1.451 0.001 N5 X8E 18 X8E N6 N6 N 0 1 N N N 6.805 -1.644 19.340 -3.244 2.586 -0.000 N6 X8E 19 X8E N9 N9 N 0 1 N N N 5.094 -3.073 18.910 -1.975 0.814 0.000 N9 X8E 20 X8E O8 O8 O 0 1 N N N 4.727 -1.132 20.351 -0.974 2.873 -0.001 O8 X8E 21 X8E H13 H13 H 0 1 N N N 0.628 -5.741 18.561 1.931 -2.702 0.004 H13 X8E 22 X8E H12 H12 H 0 1 N N N 2.602 -6.472 17.313 -0.384 -3.475 -0.001 H12 X8E 23 X8E H17 H17 H 0 1 N N N -0.440 -5.502 20.263 3.678 -2.139 -0.004 H17 X8E 24 X8E H18 H18 H 0 1 N N N -2.435 -4.625 21.630 5.994 -1.310 0.001 H18 X8E 25 X8E H21 H21 H 0 1 N N N 1.063 -1.526 20.456 2.351 1.947 0.000 H21 X8E 26 X8E H20 H20 H 0 1 N N N -0.773 -0.849 21.785 4.712 2.638 -0.000 H20 X8E 27 X8E H15 H15 H 0 1 N N N 2.848 -2.487 20.160 0.605 1.374 0.001 H15 X8E 28 X8E H3 H3 H 0 1 N N N 7.084 -4.941 16.934 -4.638 -1.364 0.002 H3 X8E 29 X8E H11C H11C H 0 0 N N N 4.946 -6.231 15.391 -3.003 -3.778 1.027 H11C X8E 30 X8E H12C H12C H 0 0 N N N 5.843 -7.154 16.644 -3.874 -3.591 -0.514 H12C X8E 31 X8E H13C H13C H 0 0 N N N 4.049 -7.083 16.694 -2.134 -3.963 -0.515 H13C X8E 32 X8E H6 H6 H 0 1 N N N 7.407 -0.915 19.665 -3.543 3.509 -0.000 H6 X8E 33 # 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 X8E C13 C12 SING Y N 1 X8E C13 C14 DOUB Y N 2 X8E C12 C11 DOUB Y N 3 X8E C17 C18 DOUB Y N 4 X8E C17 C16 SING Y N 5 X8E C21 C20 SING Y N 6 X8E C21 C16 DOUB Y N 7 X8E C15 C14 SING Y N 8 X8E C15 C10 DOUB Y N 9 X8E C18 N19 SING Y N 10 X8E C20 N19 DOUB Y N 11 X8E C14 C16 SING Y N 12 X8E C11 C10 SING Y N 13 X8E C11 C2 SING N N 14 X8E C10 N9 SING N N 15 X8E C3 C2 DOUB N N 16 X8E C3 C4 SING N N 17 X8E C2 C1 SING N N 18 X8E C4 N5 DOUB N N 19 X8E C4 N9 SING N N 20 X8E C7 N6 SING N N 21 X8E C7 N9 SING N N 22 X8E C7 O8 DOUB N N 23 X8E N5 N6 SING N N 24 X8E C13 H13 SING N N 25 X8E C12 H12 SING N N 26 X8E C17 H17 SING N N 27 X8E C18 H18 SING N N 28 X8E C21 H21 SING N N 29 X8E C20 H20 SING N N 30 X8E C15 H15 SING N N 31 X8E C3 H3 SING N N 32 X8E C1 H11C SING N N 33 X8E C1 H12C SING N N 34 X8E C1 H13C SING N N 35 X8E N6 H6 SING N N 36 # 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 X8E SMILES ACDLabs 10.04 "O=C1N2c4c(C(=CC2=NN1)C)ccc(c3ccncc3)c4" X8E SMILES_CANONICAL CACTVS 3.352 "CC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccncc4" X8E SMILES CACTVS 3.352 "CC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccncc4" X8E SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC1=CC2=NNC(=O)N2c3c1ccc(c3)c4ccncc4" X8E SMILES "OpenEye OEToolkits" 1.6.1 "CC1=CC2=NNC(=O)N2c3c1ccc(c3)c4ccncc4" X8E InChI InChI 1.03 "InChI=1S/C16H12N4O/c1-10-8-15-18-19-16(21)20(15)14-9-12(2-3-13(10)14)11-4-6-17-7-5-11/h2-9H,1H3,(H,19,21)" X8E InChIKey InChI 1.03 PKZCGWBROCHAKF-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 X8E "SYSTEMATIC NAME" ACDLabs 10.04 "5-methyl-8-pyridin-4-yl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one" X8E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "5-methyl-8-pyridin-4-yl-2H-[1,2,4]triazolo[4,5-a]quinolin-1-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 X8E "Create component" 2010-03-09 EBI X8E "Modify aromatic_flag" 2011-06-04 RCSB X8E "Modify descriptor" 2011-06-04 RCSB #