data_3YX # _chem_comp.id 3YX _chem_comp.name "3-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylamino)-1,2,4-triazine-6-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-11 _chem_comp.pdbx_modified_date 2015-03-13 _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 366.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3YX _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 4RX8 _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 3YX C1 C1 C 0 1 N N N 0.404 4.576 10.266 4.352 0.977 1.857 C1 3YX 1 3YX C2 C2 C 0 1 N N N -0.606 5.166 11.246 5.184 2.048 1.148 C2 3YX 2 3YX C3 C3 C 0 1 N N N -0.578 4.463 12.586 4.650 2.252 -0.271 C3 3YX 3 3YX C11 C11 C 0 1 Y N N -1.094 0.041 12.848 -1.707 2.884 0.513 C11 3YX 4 3YX C12 C12 C 0 1 Y N N -1.866 -0.965 13.460 -2.992 3.312 0.337 C12 3YX 5 3YX C14 C14 C 0 1 Y N N 4.270 0.571 14.943 -0.374 -2.509 0.023 C14 3YX 6 3YX C17 C17 C 0 1 Y N N 3.490 2.672 13.459 1.507 -0.641 -0.173 C17 3YX 7 3YX C19 C19 C 0 1 Y N N 3.061 0.546 14.294 -0.726 -1.144 -0.019 C19 3YX 8 3YX C20 C20 C 0 1 N N N 4.763 -0.562 15.787 -1.414 -3.549 0.132 C20 3YX 9 3YX C22 C22 C 0 1 Y N N 0.118 -1.567 14.671 -3.695 1.021 -0.046 C22 3YX 10 3YX C23 C23 C 0 1 Y N N -1.209 -1.765 14.379 -4.003 2.389 0.055 C23 3YX 11 3YX C24 C24 C 0 1 Y N N -1.573 -2.937 15.271 -5.443 2.498 -0.184 C24 3YX 12 3YX C25 C25 C 0 1 Y N N -0.473 -3.220 15.946 -5.901 1.256 -0.405 C25 3YX 13 3YX C4 C4 C 0 1 N N S 0.806 4.447 13.210 4.745 0.937 -1.046 C4 3YX 14 3YX C5 C5 C 0 1 N N R 1.767 3.777 12.200 3.912 -0.134 -0.337 C5 3YX 15 3YX C6 C6 C 0 1 N N N 1.778 4.575 10.896 4.447 -0.339 1.082 C6 3YX 16 3YX N7 N7 N 0 1 N N N 3.075 3.696 12.739 2.513 0.297 -0.275 N7 3YX 17 3YX N8 N8 N 0 1 N N N 1.205 5.829 13.536 4.232 1.133 -2.408 N8 3YX 18 3YX C9 C9 C 0 1 Y N N 0.917 -0.556 14.072 -2.375 0.602 0.137 C9 3YX 19 3YX C10 C10 C 0 1 Y N N 0.271 0.217 13.125 -1.393 1.536 0.416 C10 3YX 20 3YX N13 N13 N 0 1 N N N 2.217 -0.493 14.430 -2.049 -0.755 0.041 N13 3YX 21 3YX N15 N15 N 0 1 Y N N 5.055 1.661 14.830 0.912 -2.844 -0.043 N15 3YX 22 3YX N16 N16 N 0 1 Y N N 4.651 2.678 14.091 1.819 -1.935 -0.138 N16 3YX 23 3YX N18 N18 N 0 1 Y N N 2.702 1.604 13.583 0.244 -0.240 -0.118 N18 3YX 24 3YX O21 O21 O 0 1 N N N 4.055 -1.447 16.068 -2.580 -3.230 0.262 O21 3YX 25 3YX N26 N26 N 0 1 Y N N 0.496 -2.430 15.586 -4.871 0.359 -0.327 N26 3YX 26 3YX N27 N27 N 0 1 N N N 6.002 -0.485 16.174 -1.072 -4.851 0.087 N27 3YX 27 3YX H1 H1 H 0 1 N N N 0.422 5.183 9.349 4.733 0.831 2.868 H1 3YX 28 3YX H2 H2 H 0 1 N N N 0.114 3.544 10.018 3.311 1.298 1.903 H2 3YX 29 3YX H3 H3 H 0 1 N N N -0.372 6.230 11.399 5.117 2.985 1.701 H3 3YX 30 3YX H4 H4 H 0 1 N N N -1.614 5.070 10.817 6.225 1.727 1.102 H4 3YX 31 3YX H5 H5 H 0 1 N N N -1.266 4.981 13.270 3.609 2.573 -0.225 H5 3YX 32 3YX H6 H6 H 0 1 N N N -0.913 3.425 12.446 5.243 3.015 -0.776 H6 3YX 33 3YX H7 H7 H 0 1 N N N -1.570 0.702 12.139 -0.928 3.601 0.726 H7 3YX 34 3YX H8 H8 H 0 1 N N N -2.911 -1.105 13.226 -3.227 4.364 0.415 H8 3YX 35 3YX H9 H9 H 0 1 N N N -2.529 -3.435 15.340 -6.027 3.407 -0.183 H9 3YX 36 3YX H10 H10 H 0 1 N N N -0.390 -3.997 16.691 -6.930 1.001 -0.614 H10 3YX 37 3YX H11 H11 H 0 1 N N N 0.780 3.842 14.128 5.785 0.616 -1.092 H11 3YX 38 3YX H12 H12 H 0 1 N N N 1.388 2.767 11.985 3.980 -1.071 -0.889 H12 3YX 39 3YX H13 H13 H 0 1 N N N 2.496 4.119 10.198 5.487 -0.659 1.036 H13 3YX 40 3YX H14 H14 H 0 1 N N N 2.080 5.611 11.108 3.854 -1.101 1.587 H14 3YX 41 3YX H15 H15 H 0 1 N N N 3.699 3.757 11.960 2.295 1.241 -0.305 H15 3YX 42 3YX H16 H16 H 0 1 N N N 0.556 6.218 14.190 4.765 1.836 -2.898 H16 3YX 43 3YX H17 H17 H 0 1 N N N 2.121 5.825 13.937 4.223 0.264 -2.921 H17 3YX 44 3YX H19 H19 H 0 1 N N N 0.827 0.971 12.588 -0.372 1.213 0.558 H19 3YX 45 3YX H20 H20 H 0 1 N N N 2.599 -1.318 14.847 -2.752 -1.423 0.016 H20 3YX 46 3YX H21 H21 H 0 1 N N N 1.421 -2.475 15.962 -4.955 -0.599 -0.451 H21 3YX 47 3YX H22 H22 H 0 1 N N N 6.394 -1.208 16.743 -0.142 -5.106 -0.017 H22 3YX 48 3YX H23 H23 H 0 1 N N N 6.563 0.297 15.903 -1.757 -5.535 0.158 H23 3YX 49 # 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 3YX C1 C6 SING N N 1 3YX C1 C2 SING N N 2 3YX C6 C5 SING N N 3 3YX C2 C3 SING N N 4 3YX C5 N7 SING N N 5 3YX C5 C4 SING N N 6 3YX C3 C4 SING N N 7 3YX N7 C17 SING N N 8 3YX C11 C10 DOUB Y N 9 3YX C11 C12 SING Y N 10 3YX C10 C9 SING Y N 11 3YX C4 N8 SING N N 12 3YX C17 N18 DOUB Y N 13 3YX C17 N16 SING Y N 14 3YX C12 C23 DOUB Y N 15 3YX N18 C19 SING Y N 16 3YX C9 N13 SING N N 17 3YX C9 C22 DOUB Y N 18 3YX N16 N15 DOUB Y N 19 3YX C19 N13 SING N N 20 3YX C19 C14 DOUB Y N 21 3YX C23 C22 SING Y N 22 3YX C23 C24 SING Y N 23 3YX C22 N26 SING Y N 24 3YX N15 C14 SING Y N 25 3YX C14 C20 SING N N 26 3YX C24 C25 DOUB Y N 27 3YX N26 C25 SING Y N 28 3YX C20 O21 DOUB N N 29 3YX C20 N27 SING N N 30 3YX C1 H1 SING N N 31 3YX C1 H2 SING N N 32 3YX C2 H3 SING N N 33 3YX C2 H4 SING N N 34 3YX C3 H5 SING N N 35 3YX C3 H6 SING N N 36 3YX C11 H7 SING N N 37 3YX C12 H8 SING N N 38 3YX C24 H9 SING N N 39 3YX C25 H10 SING N N 40 3YX C4 H11 SING N N 41 3YX C5 H12 SING N N 42 3YX C6 H13 SING N N 43 3YX C6 H14 SING N N 44 3YX N7 H15 SING N N 45 3YX N8 H16 SING N N 46 3YX N8 H17 SING N N 47 3YX C10 H19 SING N N 48 3YX N13 H20 SING N N 49 3YX N26 H21 SING N N 50 3YX N27 H22 SING N N 51 3YX N27 H23 SING N N 52 # 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 3YX SMILES ACDLabs 12.01 "O=C(N)c1nnc(nc1Nc2cccc3c2ncc3)NC4CCCCC4N" 3YX InChI InChI 1.03 "InChI=1S/C18H22N8O/c19-11-5-1-2-6-12(11)23-18-24-17(15(16(20)27)25-26-18)22-13-7-3-4-10-8-9-21-14(10)13/h3-4,7-9,11-12,21H,1-2,5-6,19H2,(H2,20,27)(H2,22,23,24,26)/t11-,12+/m0/s1" 3YX InChIKey InChI 1.03 FPQNRXITKTZFMF-NWDGAFQWSA-N 3YX SMILES_CANONICAL CACTVS 3.385 "N[C@H]1CCCC[C@H]1Nc2nnc(C(N)=O)c(Nc3cccc4cc[nH]c34)n2" 3YX SMILES CACTVS 3.385 "N[CH]1CCCC[CH]1Nc2nnc(C(N)=O)c(Nc3cccc4cc[nH]c34)n2" 3YX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2cc[nH]c2c(c1)Nc3c(nnc(n3)N[C@@H]4CCCC[C@@H]4N)C(=O)N" 3YX SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2cc[nH]c2c(c1)Nc3c(nnc(n3)NC4CCCCC4N)C(=O)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 3YX "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylamino)-1,2,4-triazine-6-carboxamide" 3YX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[[(1R,2S)-2-azanylcyclohexyl]amino]-5-(1H-indol-7-ylamino)-1,2,4-triazine-6-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3YX "Create component" 2014-12-11 RCSB 3YX "Initial release" 2015-03-18 RCSB #