data_7KA # _chem_comp.id 7KA _chem_comp.name "4-azanyl-6-[[(1~{S})-1-(4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-04 _chem_comp.pdbx_modified_date 2017-01-26 _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 372.383 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7KA _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 5M6U _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 7KA N1 N1 N 0 1 Y N N 38.448 14.064 31.665 -2.295 -2.369 -0.201 N1 7KA 1 7KA N2 N2 N 0 1 N N N 37.492 14.149 32.683 -1.123 -1.681 -0.543 N2 7KA 2 7KA C3 C1 C 0 1 N N N 37.759 14.649 33.845 -1.039 -0.398 -0.427 C3 7KA 3 7KA N4 N3 N 0 1 N N N 39.025 15.129 34.141 -2.077 0.373 0.035 N4 7KA 4 7KA C5 C2 C 0 1 N N N 40.022 15.076 33.216 -3.250 -0.197 0.391 C5 7KA 5 7KA C6 C3 C 0 1 Y N N 39.732 14.508 31.904 -3.376 -1.650 0.269 C6 7KA 6 7KA C7 C4 C 0 1 Y N N 40.473 14.313 30.761 -4.392 -2.542 0.533 C7 7KA 7 7KA C8 C5 C 0 1 Y N N 39.615 13.729 29.828 -3.907 -3.813 0.214 C8 7KA 8 7KA C9 C6 C 0 1 Y N N 38.394 13.591 30.406 -2.629 -3.674 -0.225 C9 7KA 9 7KA O10 O1 O 0 1 N N N 41.139 15.492 33.452 -4.175 0.479 0.801 O10 7KA 10 7KA C11 C7 C 0 1 Y N N 39.334 15.712 35.375 -1.920 1.760 0.137 C11 7KA 11 7KA C12 C8 C 0 1 Y N N 40.005 15.014 36.376 -2.242 2.579 -0.938 C12 7KA 12 7KA C13 C9 C 0 1 Y N N 40.296 15.658 37.568 -2.086 3.947 -0.833 C13 7KA 13 7KA C14 C10 C 0 1 Y N N 39.926 16.984 37.758 -1.609 4.502 0.340 C14 7KA 14 7KA C15 C11 C 0 1 Y N N 39.261 17.679 36.763 -1.288 3.690 1.413 C15 7KA 15 7KA C16 C12 C 0 1 Y N N 38.972 17.045 35.569 -1.447 2.322 1.316 C16 7KA 16 7KA C17 C13 C 0 1 N N S 36.628 14.650 34.842 0.250 0.280 -0.812 C17 7KA 17 7KA N19 N4 N 0 1 N N N 35.365 14.805 34.107 1.381 -0.578 -0.449 N19 7KA 18 7KA C20 C14 C 0 1 Y N N 34.872 16.066 33.797 2.622 -0.022 -0.212 C20 7KA 19 7KA N21 N5 N 0 1 Y N N 35.622 17.148 34.040 2.804 1.292 -0.310 N21 7KA 20 7KA C22 C15 C 0 1 Y N N 35.197 18.372 33.770 3.985 1.834 -0.086 C22 7KA 21 7KA N23 N6 N 0 1 Y N N 34.007 18.601 33.232 5.038 1.115 0.244 N23 7KA 22 7KA C24 C16 C 0 1 Y N N 33.183 17.594 32.941 4.957 -0.207 0.368 C24 7KA 23 7KA C25 C17 C 0 1 Y N N 33.586 16.260 33.217 3.716 -0.834 0.144 C25 7KA 24 7KA C26 C18 C 0 1 N N N 32.687 15.192 32.896 3.573 -2.254 0.264 C26 7KA 25 7KA N27 N7 N 0 1 N N N 31.986 14.328 32.655 3.460 -3.380 0.360 N27 7KA 26 7KA N28 N8 N 0 1 N N N 31.950 17.879 32.393 6.066 -0.950 0.719 N28 7KA 27 7KA C29 C19 C 0 1 N N N 36.644 13.312 35.579 0.264 0.529 -2.322 C29 7KA 28 7KA H1 H1 H 0 1 N N N 41.514 14.563 30.615 -5.375 -2.305 0.913 H1 7KA 29 7KA H2 H2 H 0 1 N N N 39.877 13.438 28.822 -4.450 -4.742 0.306 H2 7KA 30 7KA H3 H3 H 0 1 N N N 37.520 13.169 29.932 -1.987 -4.480 -0.547 H3 7KA 31 7KA H4 H4 H 0 1 N N N 40.295 13.985 36.225 -2.614 2.146 -1.855 H4 7KA 32 7KA H5 H5 H 0 1 N N N 40.813 15.127 38.353 -2.336 4.584 -1.669 H5 7KA 33 7KA H6 H6 H 0 1 N N N 40.159 17.476 38.690 -1.487 5.572 0.419 H6 7KA 34 7KA H7 H7 H 0 1 N N N 38.970 18.708 36.918 -0.915 4.127 2.327 H7 7KA 35 7KA H8 H8 H 0 1 N N N 38.464 17.584 34.783 -1.201 1.689 2.156 H8 7KA 36 7KA H9 H9 H 0 1 N N N 36.760 15.472 35.561 0.332 1.231 -0.286 H9 7KA 37 7KA H10 H10 H 0 1 N N N 34.661 14.349 34.651 1.258 -1.538 -0.375 H10 7KA 38 7KA H11 H11 H 0 1 N N N 35.840 19.210 33.995 4.092 2.904 -0.176 H11 7KA 39 7KA H12 H12 H 0 1 N N N 31.852 18.869 32.289 5.995 -1.913 0.814 H12 7KA 40 7KA H13 H13 H 0 1 N N N 31.874 17.440 31.498 6.917 -0.509 0.871 H13 7KA 41 7KA H14 H14 H 0 1 N N N 35.826 13.288 36.314 1.166 1.078 -2.591 H14 7KA 42 7KA H15 H15 H 0 1 N N N 36.511 12.494 34.856 0.249 -0.426 -2.848 H15 7KA 43 7KA H16 H16 H 0 1 N N N 37.606 13.191 36.098 -0.613 1.112 -2.602 H16 7KA 44 # 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 7KA C8 C9 DOUB Y N 1 7KA C8 C7 SING Y N 2 7KA C9 N1 SING Y N 3 7KA C7 C6 DOUB Y N 4 7KA N1 C6 SING Y N 5 7KA N1 N2 SING N N 6 7KA C6 C5 SING N N 7 7KA N28 C24 SING N N 8 7KA N27 C26 TRIP N N 9 7KA N2 C3 DOUB N N 10 7KA C26 C25 SING N N 11 7KA C24 C25 DOUB Y N 12 7KA C24 N23 SING Y N 13 7KA C5 O10 DOUB N N 14 7KA C5 N4 SING N N 15 7KA C25 C20 SING Y N 16 7KA N23 C22 DOUB Y N 17 7KA C22 N21 SING Y N 18 7KA C20 N21 DOUB Y N 19 7KA C20 N19 SING N N 20 7KA C3 N4 SING N N 21 7KA C3 C17 SING N N 22 7KA N19 C17 SING N N 23 7KA N4 C11 SING N N 24 7KA C17 C29 SING N N 25 7KA C11 C16 DOUB Y N 26 7KA C11 C12 SING Y N 27 7KA C16 C15 SING Y N 28 7KA C12 C13 DOUB Y N 29 7KA C15 C14 DOUB Y N 30 7KA C13 C14 SING Y N 31 7KA C7 H1 SING N N 32 7KA C8 H2 SING N N 33 7KA C9 H3 SING N N 34 7KA C12 H4 SING N N 35 7KA C13 H5 SING N N 36 7KA C14 H6 SING N N 37 7KA C15 H7 SING N N 38 7KA C16 H8 SING N N 39 7KA C17 H9 SING N N 40 7KA N19 H10 SING N N 41 7KA C22 H11 SING N N 42 7KA N28 H12 SING N N 43 7KA N28 H13 SING N N 44 7KA C29 H14 SING N N 45 7KA C29 H15 SING N N 46 7KA C29 H16 SING N N 47 # 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 7KA InChI InChI 1.03 "InChI=1S/C19H16N8O/c1-12(24-17-14(10-20)16(21)22-11-23-17)18-25-26-9-5-8-15(26)19(28)27(18)13-6-3-2-4-7-13/h2-9,11-12H,1H3,(H3,21,22,23,24)/t12-/m0/s1" 7KA InChIKey InChI 1.03 MDMKWYWCJZMADI-LBPRGKRZSA-N 7KA SMILES_CANONICAL CACTVS 3.385 "C[C@H](Nc1ncnc(N)c1C#N)C2=Nn3cccc3C(=O)N2c4ccccc4" 7KA SMILES CACTVS 3.385 "C[CH](Nc1ncnc(N)c1C#N)C2=Nn3cccc3C(=O)N2c4ccccc4" 7KA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](C1=Nn2cccc2C(=O)N1c3ccccc3)Nc4c(c(ncn4)N)C#N" 7KA SMILES "OpenEye OEToolkits" 2.0.6 "CC(C1=Nn2cccc2C(=O)N1c3ccccc3)Nc4c(c(ncn4)N)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 7KA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-azanyl-6-[[(1~{S})-1-(4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-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 7KA "Create component" 2016-11-04 EBI 7KA "Initial release" 2017-02-01 RCSB #