data_X8D # _chem_comp.id X8D _chem_comp.name "5-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-03-08 _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 199.209 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X8D _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 2X8D _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 X8D C13 C13 C 0 1 Y N N 3.439 -7.076 17.040 2.948 -1.540 -0.001 C13 X8D 1 X8D C14 C14 C 0 1 Y N N 4.756 -6.696 17.054 1.886 -2.431 -0.000 C14 X8D 2 X8D C12 C12 C 0 1 Y N N 2.491 -6.301 17.679 2.718 -0.182 -0.000 C12 X8D 3 X8D C15 C15 C 0 1 Y N N 5.129 -5.539 17.707 0.585 -1.970 0.000 C15 X8D 4 X8D C11 C11 C 0 1 Y N N 2.850 -5.139 18.340 1.405 0.299 0.000 C11 X8D 5 X8D C10 C10 C 0 1 Y N N 4.177 -4.776 18.349 0.332 -0.604 0.000 C10 X8D 6 X8D C3 C3 C 0 1 N N N 2.230 -3.199 19.679 -0.131 2.185 0.000 C3 X8D 7 X8D C2 C2 C 0 1 N N N 1.855 -4.305 19.027 1.144 1.744 -0.000 C2 X8D 8 X8D C4 C4 C 0 1 N N N 3.669 -2.845 19.622 -1.236 1.222 0.000 C4 X8D 9 X8D C7 C7 C 0 1 N N N 5.870 -2.853 19.175 -2.158 -0.790 -0.000 C7 X8D 10 X8D C1 C1 C 0 1 N N N 0.436 -4.728 19.007 2.288 2.724 -0.000 C1 X8D 11 X8D N5 N5 N 0 1 N N N 4.185 -1.769 20.145 -2.536 1.396 0.000 N5 X8D 12 X8D N6 N6 N 0 1 N N N 5.530 -1.748 19.882 -3.141 0.133 0.000 N6 X8D 13 X8D N9 N9 N 0 1 N N N 4.529 -3.584 19.018 -0.978 -0.136 -0.000 N9 X8D 14 X8D O8 O8 O 0 1 N N N 6.934 -3.265 18.733 -2.309 -1.999 0.000 O8 X8D 15 X8D H13 H13 H 0 1 N N N 3.143 -7.981 16.530 3.962 -1.913 0.004 H13 X8D 16 X8D H14 H14 H 0 1 N N N 5.499 -7.300 16.555 2.078 -3.493 -0.000 H14 X8D 17 X8D H12 H12 H 0 1 N N N 1.455 -6.606 17.663 3.549 0.508 -0.000 H12 X8D 18 X8D H15 H15 H 0 1 N N N 6.164 -5.232 17.715 -0.236 -2.671 -0.000 H15 X8D 19 X8D H3 H3 H 0 1 N N N 1.519 -2.593 20.221 -0.337 3.245 -0.000 H3 X8D 20 X8D H11C H11C H 0 0 N N N 0.070 -4.833 20.039 2.564 2.961 -1.028 H11C X8D 21 X8D H12C H12C H 0 0 N N N -0.164 -3.972 18.480 1.985 3.637 0.513 H12C X8D 22 X8D H13C H13C H 0 0 N N N 0.349 -5.694 18.487 3.143 2.285 0.514 H13C X8D 23 X8D H6 H6 H 0 1 N N N 6.163 -1.028 20.168 -4.095 -0.046 -0.000 H6 X8D 24 # 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 X8D C13 C14 SING Y N 1 X8D C13 C12 DOUB Y N 2 X8D C14 C15 DOUB Y N 3 X8D C12 C11 SING Y N 4 X8D C15 C10 SING Y N 5 X8D C11 C10 DOUB Y N 6 X8D C11 C2 SING N N 7 X8D C10 N9 SING N N 8 X8D C3 C2 DOUB N N 9 X8D C3 C4 SING N N 10 X8D C2 C1 SING N N 11 X8D C4 N5 DOUB N N 12 X8D C4 N9 SING N N 13 X8D C7 N6 SING N N 14 X8D C7 N9 SING N N 15 X8D C7 O8 DOUB N N 16 X8D N5 N6 SING N N 17 X8D C13 H13 SING N N 18 X8D C14 H14 SING N N 19 X8D C12 H12 SING N N 20 X8D C15 H15 SING N N 21 X8D C3 H3 SING N N 22 X8D C1 H11C SING N N 23 X8D C1 H12C SING N N 24 X8D C1 H13C SING N N 25 X8D N6 H6 SING N N 26 # 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 X8D SMILES ACDLabs 10.04 "O=C1N2c3c(C(=CC2=NN1)C)cccc3" X8D SMILES_CANONICAL CACTVS 3.352 "CC1=CC2=NNC(=O)N2c3ccccc13" X8D SMILES CACTVS 3.352 "CC1=CC2=NNC(=O)N2c3ccccc13" X8D SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC1=CC2=NNC(=O)N2c3c1cccc3" X8D SMILES "OpenEye OEToolkits" 1.6.1 "CC1=CC2=NNC(=O)N2c3c1cccc3" X8D InChI InChI 1.03 "InChI=1S/C11H9N3O/c1-7-6-10-12-13-11(15)14(10)9-5-3-2-4-8(7)9/h2-6H,1H3,(H,13,15)" X8D InChIKey InChI 1.03 VPUMZLVLKCMKFQ-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 X8D "SYSTEMATIC NAME" ACDLabs 10.04 "5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one" X8D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "5-methyl-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 X8D "Create component" 2010-03-08 EBI X8D "Modify aromatic_flag" 2011-06-04 RCSB X8D "Modify descriptor" 2011-06-04 RCSB #