data_NQE # _chem_comp.id NQE _chem_comp.name "2-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-11 _chem_comp.pdbx_modified_date 2020-04-17 _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 279.297 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NQE _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 6TOF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 NQE C1 C1 C 0 1 N N N -28.070 32.449 -8.133 -3.873 -0.673 -0.198 C1 NQE 1 NQE C2 C2 C 0 1 N N N -29.710 30.566 -8.519 -2.350 -2.520 -0.929 C2 NQE 2 NQE C3 C3 C 0 1 Y N N -27.478 30.858 -9.637 -1.712 -0.159 -0.227 C3 NQE 3 NQE C4 C4 C 0 1 Y N N -27.395 29.757 -10.468 -0.332 -0.102 -0.336 C4 NQE 4 NQE C6 C5 C 0 1 Y N N -25.189 30.502 -11.104 -0.374 2.187 0.405 C6 NQE 5 NQE C7 C6 C 0 1 Y N N -25.298 31.619 -10.298 -1.749 2.134 0.515 C7 NQE 6 NQE C9 C7 C 0 1 Y N N -26.046 28.811 -13.671 2.496 0.007 0.134 C9 NQE 7 NQE C10 C8 C 0 1 Y N N -26.034 29.993 -15.646 2.606 -2.182 0.861 C10 NQE 8 NQE C12 C9 C 0 1 Y N N -25.830 27.646 -15.762 4.634 -1.113 0.184 C12 NQE 9 NQE N4 N1 N 0 1 N N N -25.901 25.212 -13.352 5.019 2.160 -0.980 N4 NQE 10 NQE C14 C10 C 0 1 N N N -25.904 26.263 -13.776 4.517 1.221 -0.586 C14 NQE 11 NQE C13 C11 C 0 1 Y N N -25.915 27.569 -14.375 3.883 0.036 -0.089 C13 NQE 12 NQE C11 C12 C 0 1 Y N N -25.883 28.867 -16.399 3.974 -2.231 0.662 C11 NQE 13 NQE N3 N2 N 0 1 Y N N -26.123 29.982 -14.315 1.916 -1.089 0.599 N3 NQE 14 NQE N2 N3 N 0 1 N N N -25.963 28.849 -12.336 1.732 1.131 -0.128 N2 NQE 15 NQE C5 C13 C 0 1 Y N N -26.235 29.585 -11.209 0.338 1.071 -0.020 C5 NQE 16 NQE C8 C14 C 0 1 Y N N -26.451 31.788 -9.560 -2.424 0.965 0.200 C8 NQE 17 NQE N N4 N 0 1 N N N -26.827 32.760 -8.644 -3.772 0.607 0.208 N NQE 18 NQE C C15 C 0 1 N N N -26.036 33.937 -8.310 -4.888 1.475 0.592 C NQE 19 NQE N1 N5 N 0 1 N N N -28.459 31.273 -8.753 -2.648 -1.163 -0.465 N1 NQE 20 NQE O O1 O 0 1 N N N -28.700 33.085 -7.320 -4.914 -1.294 -0.303 O NQE 21 NQE H1 H1 H 0 1 N N N -30.305 31.111 -7.771 -2.187 -3.170 -0.069 H1 NQE 22 NQE H2 H2 H 0 1 N N N -30.275 30.500 -9.460 -3.189 -2.896 -1.515 H2 NQE 23 NQE H3 H3 H 0 1 N N N -29.495 29.553 -8.149 -1.453 -2.503 -1.547 H3 NQE 24 NQE H4 H4 H 0 1 N N N -28.209 29.051 -10.538 0.222 -0.970 -0.665 H4 NQE 25 NQE H5 H5 H 0 1 N N N -24.279 30.336 -11.662 0.151 3.099 0.650 H5 NQE 26 NQE H6 H6 H 0 1 N N N -24.499 32.343 -10.247 -2.299 3.002 0.847 H6 NQE 27 NQE H7 H7 H 0 1 N N N -26.084 30.945 -16.154 2.094 -3.055 1.239 H7 NQE 28 NQE H8 H8 H 0 1 N N N -25.722 26.742 -16.343 5.702 -1.126 0.025 H8 NQE 29 NQE H9 H9 H 0 1 N N N -25.806 28.930 -17.474 4.524 -3.134 0.883 H9 NQE 30 NQE H10 H10 H 0 1 N N N -25.527 27.999 -12.040 2.163 1.961 -0.387 H10 NQE 31 NQE H11 H11 H 0 1 N N N -26.569 34.536 -7.558 -5.254 2.006 -0.287 H11 NQE 32 NQE H12 H12 H 0 1 N N N -25.063 33.622 -7.905 -5.691 0.871 1.012 H12 NQE 33 NQE H13 H13 H 0 1 N N N -25.878 34.541 -9.215 -4.548 2.196 1.336 H13 NQE 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 NQE C11 C12 DOUB Y N 1 NQE C11 C10 SING Y N 2 NQE C12 C13 SING Y N 3 NQE C10 N3 DOUB Y N 4 NQE C13 C14 SING N N 5 NQE C13 C9 DOUB Y N 6 NQE N3 C9 SING Y N 7 NQE C14 N4 TRIP N N 8 NQE C9 N2 SING N N 9 NQE N2 C5 SING N N 10 NQE C5 C6 DOUB Y N 11 NQE C5 C4 SING Y N 12 NQE C6 C7 SING Y N 13 NQE C4 C3 DOUB Y N 14 NQE C7 C8 DOUB Y N 15 NQE C3 C8 SING Y N 16 NQE C3 N1 SING N N 17 NQE C8 N SING N N 18 NQE N1 C2 SING N N 19 NQE N1 C1 SING N N 20 NQE N C SING N N 21 NQE N C1 SING N N 22 NQE C1 O DOUB N N 23 NQE C2 H1 SING N N 24 NQE C2 H2 SING N N 25 NQE C2 H3 SING N N 26 NQE C4 H4 SING N N 27 NQE C6 H5 SING N N 28 NQE C7 H6 SING N N 29 NQE C10 H7 SING N N 30 NQE C12 H8 SING N N 31 NQE C11 H9 SING N N 32 NQE N2 H10 SING N N 33 NQE C H11 SING N N 34 NQE C H12 SING N N 35 NQE C H13 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 NQE InChI InChI 1.03 "InChI=1S/C15H13N5O/c1-19-12-6-5-11(8-13(12)20(2)15(19)21)18-14-10(9-16)4-3-7-17-14/h3-8H,1-2H3,(H,17,18)" NQE InChIKey InChI 1.03 PLONIHFWCNPQPN-UHFFFAOYSA-N NQE SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)N(C)c2cc(Nc3ncccc3C#N)ccc12" NQE SMILES CACTVS 3.385 "CN1C(=O)N(C)c2cc(Nc3ncccc3C#N)ccc12" NQE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2ccc(cc2N(C1=O)C)Nc3c(cccn3)C#N" NQE SMILES "OpenEye OEToolkits" 2.0.7 "CN1c2ccc(cc2N(C1=O)C)Nc3c(cccn3)C#N" # _pdbx_chem_comp_identifier.comp_id NQE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NQE "Create component" 2019-12-11 PDBE NQE "Initial release" 2020-04-22 RCSB ##