data_4XO # _chem_comp.id 4XO _chem_comp.name "6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7-dimethylindolizine-2-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H16 N8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-17 _chem_comp.pdbx_modified_date 2015-07-24 _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 380.405 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4XO _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 5C24 _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 4XO C10 C1 C 0 1 Y N N 49.224 -28.610 39.867 6.065 0.494 -1.184 C10 4XO 1 4XO C11 C2 C 0 1 Y N N 48.199 -26.689 39.243 5.653 0.577 1.025 C11 4XO 2 4XO C14 C3 C 0 1 Y N N 48.021 -27.893 39.902 6.598 0.879 0.064 C14 4XO 3 4XO C17 C4 C 0 1 Y N N 50.632 -28.847 35.375 -4.684 0.812 0.489 C17 4XO 4 4XO C18 C5 C 0 1 Y N N 49.882 -29.883 35.993 -5.858 1.481 0.223 C18 4XO 5 4XO C19 C6 C 0 1 N N N 48.760 -32.080 35.780 -8.251 1.452 -0.309 C19 4XO 6 4XO N2 N1 N 0 1 Y N N 53.217 -25.959 33.080 -2.253 0.347 -0.445 N2 4XO 7 4XO N1 N2 N 0 1 N N N 52.303 -24.917 37.006 1.220 -1.397 0.638 N1 4XO 8 4XO C9 C7 C 0 1 Y N N 53.791 -24.814 33.611 -1.103 0.846 -0.864 C9 4XO 9 4XO N01 N3 N 0 1 Y N N 53.545 -24.379 34.925 0.036 0.276 -0.510 N01 4XO 10 4XO C04 C8 C 0 1 Y N N 52.682 -25.177 35.676 0.029 -0.803 0.270 C04 4XO 11 4XO N3 N4 N 0 1 Y N N 52.131 -26.285 35.144 -1.125 -1.307 0.692 N3 4XO 12 4XO C12 C9 C 0 1 Y N N 52.385 -26.666 33.906 -2.268 -0.732 0.335 C12 4XO 13 4XO N4 N5 N 0 1 N N N 51.781 -27.827 33.424 -3.471 -1.252 0.772 N4 4XO 14 4XO C13 C10 C 0 1 Y N N 49.516 -31.004 35.207 -7.029 0.760 -0.031 C13 4XO 15 4XO C02 C11 C 0 1 Y N N 49.896 -31.067 33.860 -7.003 -0.637 -0.012 C02 4XO 16 4XO C15 C12 C 0 1 Y N N 50.633 -30.041 33.262 -5.826 -1.299 0.255 C15 4XO 17 4XO C01 C13 C 0 1 Y N N 51.033 -28.887 33.998 -4.661 -0.579 0.502 C01 4XO 18 4XO N5 N6 N 0 1 N N N 48.173 -32.975 36.231 -9.221 2.001 -0.529 N5 4XO 19 4XO N19 N7 N 0 1 N N N 46.135 -29.172 41.099 8.900 1.943 0.472 N19 4XO 20 4XO C16 C14 C 0 1 N N N 46.956 -28.572 40.595 7.882 1.472 0.292 C16 4XO 21 4XO N0W N8 N 0 1 Y N N 49.521 -26.641 38.783 4.569 0.036 0.413 N0W 4XO 22 4XO C0X C15 C 0 1 Y N N 50.169 -25.636 38.067 3.375 -0.422 0.921 C0X 4XO 23 4XO C0V C16 C 0 1 Y N N 50.144 -27.821 39.170 4.807 -0.025 -0.943 C0V 4XO 24 4XO C0Y C17 C 0 1 Y N N 51.476 -25.783 37.711 2.430 -0.934 0.102 C0Y 4XO 25 4XO C0Z C18 C 0 1 Y N N 52.147 -27.001 38.101 2.649 -0.998 -1.292 C0Z 4XO 26 4XO C0C C19 C 0 1 Y N N 51.496 -28.015 38.821 3.823 -0.554 -1.808 C0C 4XO 27 4XO C7 C20 C 0 1 N N N 49.502 -24.356 37.648 3.119 -0.353 2.405 C7 4XO 28 4XO C8 C21 C 0 1 N N N 53.543 -27.682 37.982 1.587 -1.561 -2.201 C8 4XO 29 4XO H1 H1 H 0 1 N N N 49.406 -29.584 40.296 6.546 0.591 -2.146 H1 4XO 30 4XO H2 H2 H 0 1 N N N 47.451 -25.922 39.107 5.757 0.750 2.086 H2 4XO 31 4XO H3 H3 H 0 1 N N N 50.913 -27.990 35.969 -3.779 1.368 0.685 H3 4XO 32 4XO H4 H4 H 0 1 N N N 49.599 -29.818 37.033 -5.874 2.560 0.210 H4 4XO 33 4XO H5 H5 H 0 1 N N N 52.637 -24.088 37.455 1.219 -2.134 1.268 H5 4XO 34 4XO H6 H6 H 0 1 N N N 54.455 -24.232 32.989 -1.094 1.721 -1.497 H6 4XO 35 4XO H7 H7 H 0 1 N N N 51.905 -27.939 32.438 -3.487 -2.086 1.267 H7 4XO 36 4XO H8 H8 H 0 1 N N N 49.613 -31.927 33.271 -7.906 -1.197 -0.207 H8 4XO 37 4XO H9 H9 H 0 1 N N N 50.905 -30.124 32.220 -5.805 -2.379 0.270 H9 4XO 38 4XO H10 H10 H 0 1 N N N 52.017 -28.919 39.100 4.003 -0.605 -2.872 H10 4XO 39 4XO H11 H11 H 0 1 N N N 49.046 -24.487 36.656 2.650 0.600 2.648 H11 4XO 40 4XO H12 H12 H 0 1 N N N 48.722 -24.093 38.378 2.459 -1.169 2.698 H12 4XO 41 4XO H13 H13 H 0 1 N N N 50.250 -23.550 37.604 4.065 -0.440 2.941 H13 4XO 42 4XO H14 H14 H 0 1 N N N 54.165 -27.398 38.844 0.967 -0.749 -2.581 H14 4XO 43 4XO H15 H15 H 0 1 N N N 53.418 -28.775 37.965 2.060 -2.078 -3.035 H15 4XO 44 4XO H16 H16 H 0 1 N N N 54.033 -27.354 37.053 0.966 -2.262 -1.643 H16 4XO 45 # 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 4XO N2 C9 DOUB Y N 1 4XO N2 C12 SING Y N 2 4XO C15 C02 DOUB Y N 3 4XO C15 C01 SING Y N 4 4XO N4 C12 SING N N 5 4XO N4 C01 SING N N 6 4XO C9 N01 SING Y N 7 4XO C02 C13 SING Y N 8 4XO C12 N3 DOUB Y N 9 4XO C01 C17 DOUB Y N 10 4XO N01 C04 DOUB Y N 11 4XO N3 C04 SING Y N 12 4XO C13 C19 SING N N 13 4XO C13 C18 DOUB Y N 14 4XO C17 C18 SING Y N 15 4XO C04 N1 SING N N 16 4XO C19 N5 TRIP N N 17 4XO N1 C0Y SING N N 18 4XO C7 C0X SING N N 19 4XO C0Y C0X DOUB Y N 20 4XO C0Y C0Z SING Y N 21 4XO C8 C0Z SING N N 22 4XO C0X N0W SING Y N 23 4XO C0Z C0C DOUB Y N 24 4XO N0W C0V SING Y N 25 4XO N0W C11 SING Y N 26 4XO C0C C0V SING Y N 27 4XO C0V C10 DOUB Y N 28 4XO C11 C14 DOUB Y N 29 4XO C10 C14 SING Y N 30 4XO C14 C16 SING N N 31 4XO C16 N19 TRIP N N 32 4XO C10 H1 SING N N 33 4XO C11 H2 SING N N 34 4XO C17 H3 SING N N 35 4XO C18 H4 SING N N 36 4XO N1 H5 SING N N 37 4XO C9 H6 SING N N 38 4XO N4 H7 SING N N 39 4XO C02 H8 SING N N 40 4XO C15 H9 SING N N 41 4XO C0C H10 SING N N 42 4XO C7 H11 SING N N 43 4XO C7 H12 SING N N 44 4XO C7 H13 SING N N 45 4XO C8 H14 SING N N 46 4XO C8 H15 SING N N 47 4XO C8 H16 SING N N 48 # 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 4XO SMILES ACDLabs 12.01 "c1c(cn4c1cc(c(Nc2ncnc(n2)Nc3ccc(C#N)cc3)c4C)C)C#N" 4XO InChI InChI 1.03 "InChI=1S/C21H16N8/c1-13-7-18-8-16(10-23)11-29(18)14(2)19(13)27-21-25-12-24-20(28-21)26-17-5-3-15(9-22)4-6-17/h3-8,11-12H,1-2H3,(H2,24,25,26,27,28)" 4XO InChIKey InChI 1.03 IYSJEEHVVBKNIW-UHFFFAOYSA-N 4XO SMILES_CANONICAL CACTVS 3.385 "Cc1cc2cc(cn2c(C)c1Nc3ncnc(Nc4ccc(cc4)C#N)n3)C#N" 4XO SMILES CACTVS 3.385 "Cc1cc2cc(cn2c(C)c1Nc3ncnc(Nc4ccc(cc4)C#N)n3)C#N" 4XO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc2cc(cn2c(c1Nc3ncnc(n3)Nc4ccc(cc4)C#N)C)C#N" 4XO SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc2cc(cn2c(c1Nc3ncnc(n3)Nc4ccc(cc4)C#N)C)C#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 4XO "SYSTEMATIC NAME" ACDLabs 12.01 "6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7-dimethylindolizine-2-carbonitrile" 4XO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-[[4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl]amino]-5,7-dimethyl-indolizine-2-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 4XO "Create component" 2015-06-17 RCSB 4XO "Initial release" 2015-07-29 RCSB #