data_0TZ # _chem_comp.id 0TZ _chem_comp.name "3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-12 _chem_comp.pdbx_modified_date 2012-07-13 _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 0TZ _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 4FHJ _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 0TZ N8 N8 N 0 1 Y N N 25.492 13.416 20.726 -3.690 -2.254 0.001 N8 0TZ 1 0TZ N9 N9 N 0 1 Y N N 26.587 12.843 20.734 -5.047 -1.908 0.000 N9 0TZ 2 0TZ C12 C12 C 0 1 Y N N 26.592 11.901 21.679 -5.141 -0.603 -0.002 C12 0TZ 3 0TZ C13 C13 C 0 1 Y N N 25.406 11.920 22.284 -3.851 -0.067 -0.004 C13 0TZ 4 0TZ C11 C11 C 0 1 Y N N 24.725 12.878 21.673 -2.968 -1.104 -0.002 C11 0TZ 5 0TZ N7 N7 N 0 1 N N N 23.471 13.231 21.986 -1.579 -1.003 -0.003 N7 0TZ 6 0TZ C6 C6 C 0 1 Y N N 22.767 14.183 21.353 -0.972 0.250 -0.005 C6 0TZ 7 0TZ N6 N6 N 0 1 Y N N 23.231 15.022 20.424 -1.601 1.423 -0.000 N6 0TZ 8 0TZ C5 C5 C 0 1 Y N N 22.242 15.829 20.024 -0.709 2.411 0.001 C5 0TZ 9 0TZ C10 C10 C 0 1 Y N N 22.210 16.862 19.084 -0.861 3.810 0.006 C10 0TZ 10 0TZ C9 C9 C 0 1 Y N N 21.026 17.563 18.849 0.246 4.603 0.007 C9 0TZ 11 0TZ C8 C8 C 0 1 Y N N 19.862 17.239 19.551 1.520 4.016 0.004 C8 0TZ 12 0TZ C7 C7 C 0 1 Y N N 19.873 16.208 20.493 1.647 2.670 -0.001 C7 0TZ 13 0TZ N5 N5 N 0 1 Y N N 21.067 15.500 20.733 0.547 1.869 -0.002 N5 0TZ 14 0TZ C4 C4 C 0 1 Y N N 21.424 14.456 21.579 0.396 0.494 -0.006 C4 0TZ 15 0TZ C3 C3 C 0 1 Y N N 20.597 13.779 22.475 1.467 -0.507 -0.004 C3 0TZ 16 0TZ N3 N3 N 0 1 Y N N 19.299 14.103 22.623 2.745 -0.120 -0.005 N3 0TZ 17 0TZ N1 N1 N 0 1 Y N N 21.114 12.772 23.197 1.167 -1.811 0.004 N1 0TZ 18 0TZ C1 C1 C 0 1 Y N N 20.345 12.092 24.054 2.133 -2.710 0.005 C1 0TZ 19 0TZ C14 C14 C 0 1 N N N 20.969 10.959 24.850 1.792 -4.178 0.013 C14 0TZ 20 0TZ N2 N2 N 0 1 Y N N 19.050 12.411 24.209 3.399 -2.328 -0.001 N2 0TZ 21 0TZ C2 C2 C 0 1 Y N N 18.531 13.419 23.492 3.709 -1.033 -0.004 C2 0TZ 22 0TZ N4 N4 N 0 1 N N N 17.251 13.739 23.640 5.032 -0.639 -0.005 N4 0TZ 23 0TZ H1 H1 H 0 1 N N N 25.226 14.159 20.112 -3.330 -3.155 0.006 H1 0TZ 24 0TZ H2 H2 H 0 1 N N N 27.413 11.240 21.912 -6.061 -0.037 -0.003 H2 0TZ 25 0TZ H3 H3 H 0 1 N N N 25.072 11.291 23.096 -3.599 0.983 -0.006 H3 0TZ 26 0TZ H4 H4 H 0 1 N N N 23.028 12.752 22.744 -1.034 -1.806 -0.002 H4 0TZ 27 0TZ H5 H5 H 0 1 N N N 23.105 17.119 18.537 -1.847 4.251 0.009 H5 0TZ 28 0TZ H6 H6 H 0 1 N N N 21.009 18.360 18.121 0.144 5.678 0.011 H6 0TZ 29 0TZ H7 H7 H 0 1 N N N 18.951 17.788 19.364 2.401 4.640 0.004 H7 0TZ 30 0TZ H8 H8 H 0 1 N N N 18.973 15.955 21.033 2.632 2.226 -0.004 H8 0TZ 31 0TZ H9 H9 H 0 1 N N N 22.032 10.864 24.582 1.706 -4.537 -1.012 H9 0TZ 32 0TZ H10 H10 H 0 1 N N N 20.880 11.174 25.925 2.578 -4.731 0.527 H10 0TZ 33 0TZ H11 H11 H 0 1 N N N 20.447 10.018 24.620 0.844 -4.328 0.531 H11 0TZ 34 0TZ H12 H12 H 0 1 N N N 17.026 14.503 23.036 5.258 0.304 -0.007 H12 0TZ 35 0TZ H13 H13 H 0 1 N N N 16.681 12.951 23.407 5.736 -1.306 -0.004 H13 0TZ 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 0TZ C9 C10 DOUB Y N 1 0TZ C9 C8 SING Y N 2 0TZ C10 C5 SING Y N 3 0TZ C8 C7 DOUB Y N 4 0TZ C5 N6 DOUB Y N 5 0TZ C5 N5 SING Y N 6 0TZ N6 C6 SING Y N 7 0TZ C7 N5 SING Y N 8 0TZ N8 N9 SING Y N 9 0TZ N8 C11 SING Y N 10 0TZ N5 C4 SING Y N 11 0TZ N9 C12 DOUB Y N 12 0TZ C6 C4 DOUB Y N 13 0TZ C6 N7 SING N N 14 0TZ C4 C3 SING N N 15 0TZ C11 N7 SING N N 16 0TZ C11 C13 DOUB Y N 17 0TZ C12 C13 SING Y N 18 0TZ C3 N3 DOUB Y N 19 0TZ C3 N1 SING Y N 20 0TZ N3 C2 SING Y N 21 0TZ N1 C1 DOUB Y N 22 0TZ C2 N4 SING N N 23 0TZ C2 N2 DOUB Y N 24 0TZ C1 N2 SING Y N 25 0TZ C1 C14 SING N N 26 0TZ N8 H1 SING N N 27 0TZ C12 H2 SING N N 28 0TZ C13 H3 SING N N 29 0TZ N7 H4 SING N N 30 0TZ C10 H5 SING N N 31 0TZ C9 H6 SING N N 32 0TZ C8 H7 SING N N 33 0TZ C7 H8 SING N N 34 0TZ C14 H9 SING N N 35 0TZ C14 H10 SING N N 36 0TZ C14 H11 SING N N 37 0TZ N4 H12 SING N N 38 0TZ N4 H13 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 0TZ SMILES ACDLabs 12.01 "n2c1ccccn1c(c2Nc3ccnn3)c4nc(nc(n4)N)C" 0TZ InChI InChI 1.03 "InChI=1S/C14H13N9/c1-8-17-12(21-14(15)18-8)11-13(19-9-5-6-16-22-9)20-10-4-2-3-7-23(10)11/h2-7H,1H3,(H2,16,19,22)(H2,15,17,18,21)" 0TZ InChIKey InChI 1.03 OEQWYIZFUDGMEW-UHFFFAOYSA-N 0TZ SMILES_CANONICAL CACTVS 3.370 "Cc1nc(N)nc(n1)c2n3ccccc3nc2Nc4[nH]ncc4" 0TZ SMILES CACTVS 3.370 "Cc1nc(N)nc(n1)c2n3ccccc3nc2Nc4[nH]ncc4" 0TZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1nc(nc(n1)N)c2c(nc3n2cccc3)Nc4ccn[nH]4" 0TZ SMILES "OpenEye OEToolkits" 1.7.6 "Cc1nc(nc(n1)N)c2c(nc3n2cccc3)Nc4ccn[nH]4" # 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 0TZ "SYSTEMATIC NAME" ACDLabs 12.01 "3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-2-amine" 0TZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(4-azanyl-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-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 0TZ "Create component" 2012-06-12 RCSB #