data_QAR # _chem_comp.id QAR _chem_comp.name "1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3-yl)-1H-benzimidazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 N9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3-yl)-1H-benzo[d]imidazol-2-amine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-01-13 _chem_comp.pdbx_modified_date 2020-06-17 _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 307.313 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QAR _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 3QAR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 QAR N1 N1 N 0 1 Y N N 19.680 12.281 24.259 3.272 -2.408 -0.000 N1 QAR 1 QAR N3 N3 N 0 1 Y N N 21.733 12.974 23.402 1.063 -1.800 -0.001 N3 QAR 2 QAR C4 C4 C 0 1 Y N N 21.551 15.945 21.452 0.646 1.841 0.001 C4 QAR 3 QAR C5 C5 C 0 1 Y N N 22.637 16.397 20.701 -0.627 2.434 -0.007 C5 QAR 4 QAR C6 C6 C 0 1 Y N N 23.124 14.451 21.478 -0.922 0.271 0.000 C6 QAR 5 QAR C7 C7 C 0 1 Y N N 20.410 16.749 21.580 1.780 2.638 0.003 C7 QAR 6 QAR C8 C8 C 0 1 Y N N 20.361 18.001 20.960 1.655 4.012 0.004 C8 QAR 7 QAR C10 C10 C 0 1 Y N N 22.592 17.650 20.084 -0.738 3.826 -0.012 C10 QAR 8 QAR C13 C13 C 0 1 Y N N 25.704 11.997 22.102 -3.830 0.049 0.010 C13 QAR 9 QAR C14 C14 C 0 1 Y N N 26.930 12.011 21.591 -5.089 -0.443 0.006 C14 QAR 10 QAR N8 N8 N 0 1 Y N N 26.994 13.017 20.718 -5.008 -1.790 -0.001 N8 QAR 11 QAR N9 N9 N 0 1 Y N N 25.904 13.598 20.670 -3.652 -2.143 -0.001 N9 QAR 12 QAR C12 C12 C 0 1 Y N N 25.065 13.004 21.516 -2.942 -1.039 -0.000 C12 QAR 13 QAR N6 N6 N 0 1 N N N 23.777 13.310 21.759 -1.544 -0.960 -0.001 N6 QAR 14 QAR N5 N5 N 0 1 Y N N 23.579 15.457 20.738 -1.539 1.426 -0.007 N5 QAR 15 QAR C9 C9 C 0 1 Y N N 21.456 18.452 20.211 0.400 4.602 0.004 C9 QAR 16 QAR N4 N4 N 0 1 Y N N 21.891 14.740 21.913 0.434 0.469 -0.000 N4 QAR 17 QAR C2 C2 C 0 1 Y N N 21.138 13.939 22.685 1.412 -0.517 0.000 C2 QAR 18 QAR N2 N2 N 0 1 Y N N 19.801 14.072 22.765 2.695 -0.179 0.002 N2 QAR 19 QAR C3 C3 C 0 1 Y N N 21.008 12.155 24.179 1.992 -2.740 -0.001 C3 QAR 20 QAR C11 C11 C 0 1 N N N 21.699 11.071 24.981 1.592 -4.193 -0.003 C11 QAR 21 QAR C1 C1 C 0 1 Y N N 19.079 13.246 23.551 3.628 -1.126 0.001 C1 QAR 22 QAR N7 N7 N 0 1 N N N 17.764 13.365 23.638 4.964 -0.780 0.003 N7 QAR 23 QAR H7 H7 H 0 1 N N N 19.567 16.401 22.159 2.760 2.184 0.005 H7 QAR 24 QAR H8 H8 H 0 1 N N N 19.481 18.619 21.058 2.539 4.632 0.006 H8 QAR 25 QAR H10 H10 H 0 1 N N N 23.437 17.998 19.508 -1.712 4.292 -0.018 H10 QAR 26 QAR H13 H13 H 0 1 N N N 25.310 11.312 22.838 -3.555 1.094 0.015 H13 QAR 27 QAR H14 H14 H 0 1 N N N 27.731 11.330 21.838 -5.999 0.139 0.008 H14 QAR 28 QAR HN6 HN6 H 0 1 N N N 23.236 12.597 22.206 -1.012 -1.772 -0.001 HN6 QAR 29 QAR H9 H9 H 0 1 N N N 21.421 19.419 19.732 0.314 5.679 -0.000 H9 QAR 30 QAR H11 H11 H 0 1 N N N 20.950 10.505 25.554 1.497 -4.542 -1.031 H11 QAR 31 QAR H11A H11A H 0 0 N N N 22.229 10.391 24.298 2.353 -4.780 0.511 H11A QAR 32 QAR H11B H11B H 0 0 N N N 22.420 11.530 25.673 0.637 -4.307 0.510 H11B QAR 33 QAR HN7 HN7 H 0 1 N N N 17.406 12.669 24.260 5.223 0.155 0.004 HN7 QAR 34 QAR HN7A HN7A H 0 0 N N N 17.534 14.273 23.987 5.644 -1.472 0.002 HN7A QAR 35 QAR HN8 HN8 H 0 1 N N N 27.802 13.264 20.183 -5.757 -2.406 -0.005 HN8 QAR 36 # # 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 QAR C1 N1 DOUB Y N 1 QAR C3 N1 SING Y N 2 QAR C2 N3 SING Y N 3 QAR N3 C3 DOUB Y N 4 QAR C5 C4 DOUB Y N 5 QAR C4 C7 SING Y N 6 QAR C4 N4 SING Y N 7 QAR C10 C5 SING Y N 8 QAR C5 N5 SING Y N 9 QAR N5 C6 DOUB Y N 10 QAR C6 N6 SING N N 11 QAR C6 N4 SING Y N 12 QAR C8 C7 DOUB Y N 13 QAR C7 H7 SING N N 14 QAR C9 C8 SING Y N 15 QAR C8 H8 SING N N 16 QAR C10 C9 DOUB Y N 17 QAR C10 H10 SING N N 18 QAR C12 C13 SING Y N 19 QAR C14 C13 DOUB Y N 20 QAR C13 H13 SING N N 21 QAR N8 C14 SING Y N 22 QAR C14 H14 SING N N 23 QAR N9 N8 SING Y N 24 QAR N9 C12 DOUB Y N 25 QAR C12 N6 SING N N 26 QAR N6 HN6 SING N N 27 QAR C9 H9 SING N N 28 QAR N4 C2 SING Y N 29 QAR C2 N2 DOUB Y N 30 QAR N2 C1 SING Y N 31 QAR C3 C11 SING N N 32 QAR C11 H11 SING N N 33 QAR C11 H11A SING N N 34 QAR C11 H11B SING N N 35 QAR C1 N7 SING N N 36 QAR N7 HN7 SING N N 37 QAR N7 HN7A SING N N 38 QAR N8 HN8 SING N N 39 # # 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 QAR SMILES ACDLabs 12.01 "n1c(nc(nc1n2c4ccccc4nc2Nc3nncc3)N)C" QAR SMILES_CANONICAL CACTVS 3.370 "Cc1nc(N)nc(n1)n2c(Nc3cc[nH]n3)nc4ccccc24" QAR SMILES CACTVS 3.370 "Cc1nc(N)nc(n1)n2c(Nc3cc[nH]n3)nc4ccccc24" QAR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1nc(nc(n1)n2c3ccccc3nc2Nc4cc[nH]n4)N" QAR SMILES "OpenEye OEToolkits" 1.7.0 "Cc1nc(nc(n1)n2c3ccccc3nc2Nc4cc[nH]n4)N" QAR InChI InChI 1.03 "InChI=1S/C14H13N9/c1-8-17-12(15)21-13(18-8)23-10-5-3-2-4-9(10)19-14(23)20-11-6-7-16-22-11/h2-7H,1H3,(H2,15,17,18,21)(H2,16,19,20,22)" QAR InChIKey InChI 1.03 DMMFPXAFVNDPCA-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 QAR "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3-yl)-1H-benzimidazol-2-amine" QAR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-(4-azanyl-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3-yl)benzimidazol-2-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QAR "Create component" 2011-01-13 RCSB QAR "Modify aromatic_flag" 2011-06-04 RCSB QAR "Modify descriptor" 2011-06-04 RCSB QAR "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id QAR _pdbx_chem_comp_synonyms.name "1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3-yl)-1H-benzo[d]imidazol-2-amine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##