data_FKB # _chem_comp.id FKB _chem_comp.name "(2~{R})-3-[7-azanyl-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-2-cyano-propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 N9 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-16 _chem_comp.pdbx_modified_date 2019-05-10 _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 329.360 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FKB _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 6H0U _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 FKB C2 C1 C 0 1 N N N -2.928 -27.122 -14.570 -3.916 -0.372 0.975 C2 FKB 1 FKB C3 C2 C 0 1 N N R -3.414 -28.065 -13.483 -4.651 -0.373 -0.367 C3 FKB 2 FKB C5 C3 C 0 1 N N N -4.756 -27.760 -13.115 -4.487 0.938 -1.018 C5 FKB 3 FKB N2 N1 N 0 1 N N N -5.741 -27.459 -12.761 -4.360 1.949 -1.519 N2 FKB 4 FKB C4 C4 C 0 1 N N N -2.616 -27.889 -12.224 -6.116 -0.639 -0.137 C4 FKB 5 FKB O1 O1 O 0 1 N N N -2.211 -26.776 -11.899 -6.532 -0.811 0.989 O1 FKB 6 FKB N1 N2 N 0 1 N N N -2.495 -29.004 -11.513 -6.965 -0.685 -1.183 N1 FKB 7 FKB C1 C5 C 0 1 Y N N -3.906 -27.238 -15.736 -2.435 -0.229 0.736 C1 FKB 8 FKB N7 N3 N 0 1 Y N N -4.344 -26.205 -16.458 -1.788 0.908 0.668 N7 FKB 9 FKB N8 N4 N 0 1 Y N N -4.398 -28.384 -16.204 -1.585 -1.238 0.567 N8 FKB 10 FKB C16 C6 C 0 1 Y N N -5.154 -28.057 -17.258 -0.362 -0.764 0.381 C16 FKB 11 FKB N6 N5 N 0 1 Y N N -5.877 -28.769 -18.122 0.829 -1.340 0.170 N6 FKB 12 FKB N5 N6 N 0 1 Y N N -5.135 -26.732 -17.413 -0.442 0.602 0.436 N5 FKB 13 FKB C15 C7 C 0 1 Y N N -5.770 -26.098 -18.372 0.688 1.349 0.273 C15 FKB 14 FKB N9 N7 N 0 1 N N N -5.665 -24.791 -18.445 0.627 2.716 0.326 N9 FKB 15 FKB N4 N8 N 0 1 Y N N -6.502 -26.825 -19.237 1.841 0.741 0.064 N4 FKB 16 FKB C14 C8 C 0 1 Y N N -6.556 -28.166 -19.111 1.910 -0.593 0.015 C14 FKB 17 FKB N3 N9 N 0 1 N N N -7.275 -28.916 -19.962 3.128 -1.201 -0.204 N3 FKB 18 FKB C13 C9 C 0 1 N N N -7.325 -30.405 -19.841 4.332 -0.386 -0.381 C13 FKB 19 FKB C12 C10 C 0 1 N N N -6.326 -31.104 -20.761 5.365 -1.171 -1.192 C12 FKB 20 FKB C11 C11 C 0 1 N N N -6.384 -32.557 -20.423 6.623 -0.319 -1.377 C11 FKB 21 FKB C10 C12 C 0 1 N N N -7.666 -33.106 -21.031 7.208 0.029 -0.007 C10 FKB 22 FKB C9 C13 C 0 1 N N N -8.909 -32.480 -20.398 6.176 0.814 0.804 C9 FKB 23 FKB C8 C14 C 0 1 N N N -8.737 -30.957 -20.102 4.918 -0.037 0.989 C8 FKB 24 FKB H1 H1 H 0 1 N N N -1.917 -27.410 -14.895 -4.268 0.462 1.582 H1 FKB 25 FKB H2 H2 H 0 1 N N N -2.911 -26.089 -14.193 -4.111 -1.309 1.496 H2 FKB 26 FKB H3 H3 H 0 1 N N N -3.331 -29.104 -13.834 -4.237 -1.151 -1.008 H3 FKB 27 FKB H4 H4 H 0 1 N N N -2.038 -28.983 -10.624 -6.633 -0.548 -2.083 H4 FKB 28 FKB H5 H5 H 0 1 N N N -2.860 -29.865 -11.867 -7.909 -0.857 -1.034 H5 FKB 29 FKB H6 H6 H 0 1 N N N -6.201 -24.456 -19.220 -0.223 3.158 0.480 H6 FKB 30 FKB H7 H7 H 0 1 N N N -6.009 -24.381 -17.600 1.433 3.243 0.209 H7 FKB 31 FKB H8 H8 H 0 1 N N N -6.924 -28.719 -20.877 3.188 -2.168 -0.241 H8 FKB 32 FKB H9 H9 H 0 1 N N N -7.058 -30.667 -18.807 4.076 0.532 -0.910 H9 FKB 33 FKB H10 H10 H 0 1 N N N -5.312 -30.714 -20.588 5.622 -2.088 -0.663 H10 FKB 34 FKB H11 H11 H 0 1 N N N -6.604 -30.947 -21.814 4.948 -1.419 -2.168 H11 FKB 35 FKB H12 H12 H 0 1 N N N -6.397 -32.690 -19.331 7.359 -0.878 -1.955 H12 FKB 36 FKB H13 H13 H 0 1 N N N -5.512 -33.078 -20.846 6.366 0.599 -1.906 H13 FKB 37 FKB H14 H14 H 0 1 N N N -7.669 -32.891 -22.110 7.465 -0.888 0.522 H14 FKB 38 FKB H15 H15 H 0 1 N N N -7.697 -34.194 -20.874 8.104 0.636 -0.139 H15 FKB 39 FKB H16 H16 H 0 1 N N N -9.757 -32.610 -21.086 6.593 1.062 1.781 H16 FKB 40 FKB H17 H17 H 0 1 N N N -9.121 -33.000 -19.452 5.919 1.732 0.275 H17 FKB 41 FKB H18 H18 H 0 1 N N N -9.142 -30.412 -20.968 4.182 0.522 1.567 H18 FKB 42 FKB H19 H19 H 0 1 N N N -9.342 -30.731 -19.211 5.175 -0.955 1.518 H19 FKB 43 # # 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 FKB C10 C11 SING N N 1 FKB C10 C9 SING N N 2 FKB C12 C11 SING N N 3 FKB C12 C13 SING N N 4 FKB C9 C8 SING N N 5 FKB C8 C13 SING N N 6 FKB N3 C13 SING N N 7 FKB N3 C14 SING N N 8 FKB N4 C14 SING Y N 9 FKB N4 C15 DOUB Y N 10 FKB C14 N6 DOUB Y N 11 FKB N9 C15 SING N N 12 FKB C15 N5 SING Y N 13 FKB N6 C16 SING Y N 14 FKB N5 C16 SING Y N 15 FKB N5 N7 SING Y N 16 FKB C16 N8 DOUB Y N 17 FKB N7 C1 DOUB Y N 18 FKB N8 C1 SING Y N 19 FKB C1 C2 SING N N 20 FKB C2 C3 SING N N 21 FKB C3 C5 SING N N 22 FKB C3 C4 SING N N 23 FKB C5 N2 TRIP N N 24 FKB C4 O1 DOUB N N 25 FKB C4 N1 SING N N 26 FKB C2 H1 SING N N 27 FKB C2 H2 SING N N 28 FKB C3 H3 SING N N 29 FKB N1 H4 SING N N 30 FKB N1 H5 SING N N 31 FKB N9 H6 SING N N 32 FKB N9 H7 SING N N 33 FKB N3 H8 SING N N 34 FKB C13 H9 SING N N 35 FKB C12 H10 SING N N 36 FKB C12 H11 SING N N 37 FKB C11 H12 SING N N 38 FKB C11 H13 SING N N 39 FKB C10 H14 SING N N 40 FKB C10 H15 SING N N 41 FKB C9 H16 SING N N 42 FKB C9 H17 SING N N 43 FKB C8 H18 SING N N 44 FKB C8 H19 SING N N 45 # # 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 FKB InChI InChI 1.03 "InChI=1S/C14H19N9O/c15-7-8(11(16)24)6-10-19-14-21-13(20-12(17)23(14)22-10)18-9-4-2-1-3-5-9/h8-9H,1-6H2,(H2,16,24)(H3,17,18,19,20,21,22)/t8-/m1/s1" FKB InChIKey InChI 1.03 PQPBZNWOHODPRV-MRVPVSSYSA-N FKB SMILES_CANONICAL CACTVS 3.385 "NC(=O)[C@H](Cc1nn2c(N)nc(NC3CCCCC3)nc2n1)C#N" FKB SMILES CACTVS 3.385 "NC(=O)[CH](Cc1nn2c(N)nc(NC3CCCCC3)nc2n1)C#N" FKB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CCC(CC1)Nc2nc(n3c(n2)nc(n3)C[C@H](C#N)C(=O)N)N" FKB SMILES "OpenEye OEToolkits" 2.0.6 "C1CCC(CC1)Nc2nc(n3c(n2)nc(n3)CC(C#N)C(=O)N)N" # _pdbx_chem_comp_identifier.comp_id FKB _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{R})-3-[7-azanyl-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-2-cyano-propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FKB "Create component" 2018-07-16 RCSB FKB "Initial release" 2019-05-15 RCSB ##