data_NQK # _chem_comp.id NQK _chem_comp.name "2-chloranyl-4-[(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 H12 Cl 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 313.742 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NQK _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 6TOH _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 NQK N1 N1 N 0 1 Y N N 25.817 -9.278 11.460 -3.465 -1.791 -0.838 N1 NQK 1 NQK C2 C1 C 0 1 Y N N 26.173 -9.909 14.155 -1.785 0.279 -0.179 C2 NQK 2 NQK N3 N2 N 0 1 N N N 22.503 -9.307 19.330 4.517 0.429 -0.250 N3 NQK 3 NQK C4 C2 C 0 1 Y N N 24.905 -8.956 12.380 -2.174 -1.892 -1.104 C4 NQK 4 NQK N4 N3 N 0 1 N N N 23.136 -11.410 19.002 3.301 -1.215 0.568 N4 NQK 5 NQK C5 C3 C 0 1 Y N N 26.890 -9.909 11.884 -3.980 -0.724 -0.262 C5 NQK 6 NQK C6 C4 C 0 1 Y N N 25.435 -9.903 16.495 0.450 1.166 0.020 C6 NQK 7 NQK C14 C5 C 0 1 N N N 21.890 -8.112 19.902 5.675 1.198 -0.711 C14 NQK 8 NQK C13 C6 C 0 1 N N N 23.236 -12.862 19.079 2.931 -2.513 1.137 C13 NQK 9 NQK C12 C7 C 0 1 Y N N 24.872 -10.939 17.233 1.053 -0.021 0.408 C12 NQK 10 NQK C10 C8 C 0 1 N N N 22.264 -10.616 19.734 4.548 -0.822 0.247 C10 NQK 11 NQK C11 C9 C 0 1 Y N N 23.899 -10.615 18.159 2.424 -0.173 0.276 C11 NQK 12 NQK N2 N4 N 0 1 N N N 26.358 -10.205 15.485 -0.935 1.323 0.152 N2 NQK 13 NQK C9 C10 C 0 1 Y N N 23.498 -9.300 18.363 3.193 0.869 -0.246 C9 NQK 14 NQK C8 C11 C 0 1 Y N N 24.065 -8.270 17.634 2.585 2.053 -0.632 C8 NQK 15 NQK C1 C12 C 0 1 Y N N 27.134 -10.270 13.206 -3.166 0.356 0.092 C1 NQK 16 NQK C3 C13 C 0 1 Y N N 25.032 -9.243 13.723 -1.298 -0.877 -0.789 C3 NQK 17 NQK C7 C14 C 0 1 Y N N 25.038 -8.582 16.701 1.219 2.202 -0.499 C7 NQK 18 NQK O O1 O 0 1 N N N 21.446 -10.993 20.545 5.552 -1.496 0.385 O NQK 19 NQK CL CL1 CL 0 0 N N N 28.086 -10.275 10.692 -5.684 -0.657 0.059 CL NQK 20 NQK C C15 C 0 1 N N N 28.297 -11.004 13.607 -3.724 1.516 0.717 C NQK 21 NQK N N5 N 0 1 N N N 29.237 -11.584 13.875 -4.166 2.437 1.214 N NQK 22 NQK H1 H1 H 0 1 N N N 24.014 -8.440 12.053 -1.799 -2.788 -1.577 H1 NQK 23 NQK H2 H2 H 0 1 N N N 21.133 -8.407 20.644 6.579 0.601 -0.591 H2 NQK 24 NQK H3 H3 H 0 1 N N N 22.663 -7.501 20.391 5.546 1.455 -1.762 H3 NQK 25 NQK H4 H4 H 0 1 N N N 21.412 -7.527 19.103 5.762 2.111 -0.122 H4 NQK 26 NQK H5 H5 H 0 1 N N N 22.521 -13.240 19.825 3.826 -3.122 1.264 H5 NQK 27 NQK H6 H6 H 0 1 N N N 23.005 -13.298 18.096 2.454 -2.363 2.105 H6 NQK 28 NQK H7 H7 H 0 1 N N N 24.257 -13.144 19.374 2.239 -3.020 0.465 H7 NQK 29 NQK H8 H8 H 0 1 N N N 25.185 -11.962 17.087 0.455 -0.826 0.812 H8 NQK 30 NQK H9 H9 H 0 1 N N N 27.206 -10.665 15.748 -1.299 2.162 0.475 H9 NQK 31 NQK H10 H10 H 0 1 N N N 23.756 -7.247 17.789 3.179 2.860 -1.036 H10 NQK 32 NQK H11 H11 H 0 1 N N N 24.262 -8.957 14.424 -0.246 -0.974 -1.013 H11 NQK 33 NQK H12 H12 H 0 1 N N N 25.496 -7.792 16.125 0.746 3.125 -0.800 H12 NQK 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 NQK CL C5 SING N N 1 NQK N1 C5 DOUB Y N 2 NQK N1 C4 SING Y N 3 NQK C5 C1 SING Y N 4 NQK C4 C3 DOUB Y N 5 NQK C1 C SING N N 6 NQK C1 C2 DOUB Y N 7 NQK C N TRIP N N 8 NQK C3 C2 SING Y N 9 NQK C2 N2 SING N N 10 NQK N2 C6 SING N N 11 NQK C6 C7 DOUB Y N 12 NQK C6 C12 SING Y N 13 NQK C7 C8 SING Y N 14 NQK C12 C11 DOUB Y N 15 NQK C8 C9 DOUB Y N 16 NQK C11 C9 SING Y N 17 NQK C11 N4 SING N N 18 NQK C9 N3 SING N N 19 NQK N4 C13 SING N N 20 NQK N4 C10 SING N N 21 NQK N3 C10 SING N N 22 NQK N3 C14 SING N N 23 NQK C10 O DOUB N N 24 NQK C4 H1 SING N N 25 NQK C14 H2 SING N N 26 NQK C14 H3 SING N N 27 NQK C14 H4 SING N N 28 NQK C13 H5 SING N N 29 NQK C13 H6 SING N N 30 NQK C13 H7 SING N N 31 NQK C12 H8 SING N N 32 NQK N2 H9 SING N N 33 NQK C8 H10 SING N N 34 NQK C3 H11 SING N N 35 NQK C7 H12 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 NQK InChI InChI 1.03 "InChI=1S/C15H12ClN5O/c1-20-12-4-3-9(7-13(12)21(2)15(20)22)19-11-5-6-18-14(16)10(11)8-17/h3-7H,1-2H3,(H,18,19)" NQK InChIKey InChI 1.03 OTSZAULBNXSOMT-UHFFFAOYSA-N NQK SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)N(C)c2cc(Nc3ccnc(Cl)c3C#N)ccc12" NQK SMILES CACTVS 3.385 "CN1C(=O)N(C)c2cc(Nc3ccnc(Cl)c3C#N)ccc12" NQK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2ccc(cc2N(C1=O)C)Nc3ccnc(c3C#N)Cl" NQK SMILES "OpenEye OEToolkits" 2.0.7 "CN1c2ccc(cc2N(C1=O)C)Nc3ccnc(c3C#N)Cl" # _pdbx_chem_comp_identifier.comp_id NQK _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-chloranyl-4-[(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 NQK "Create component" 2019-12-11 PDBE NQK "Initial release" 2020-04-22 RCSB ##