data_FHX # _chem_comp.id FHX _chem_comp.name "3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxidanylidene-propanenitrile" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-14 _chem_comp.pdbx_modified_date 2020-06-19 _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 310.354 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FHX _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 7C3N _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 FHX C1 C1 C 0 1 N N R 7.428 -0.916 25.738 1.442 1.231 -0.600 C1 FHX 1 FHX C3 C2 C 0 1 N N N 6.186 0.856 25.764 3.469 1.704 -0.814 C3 FHX 2 FHX C4 C3 C 0 1 N N S 6.289 -0.383 26.669 2.228 2.529 -0.421 C4 FHX 3 FHX N2 N1 N 0 1 N N N 7.209 0.267 24.920 2.702 0.519 -0.376 N2 FHX 4 FHX C7 C4 C 0 1 Y N N 9.717 -3.049 27.543 -1.893 0.193 0.306 C7 FHX 5 FHX C8 C5 C 0 1 Y N N 10.681 -2.360 28.316 -2.979 -0.531 -0.210 C8 FHX 6 FHX C9 C6 C 0 1 Y N N 11.366 -3.101 29.267 -4.230 -0.415 0.424 C9 FHX 7 FHX C11 C7 C 0 1 Y N N 12.159 -1.012 29.405 -4.462 -1.823 -1.307 C11 FHX 8 FHX C12 C8 C 0 1 Y N N 11.197 -1.030 28.417 -3.172 -1.453 -1.327 C12 FHX 9 FHX C13 C9 C 0 1 Y N N 10.291 -4.963 28.763 -3.288 1.039 1.938 C13 FHX 10 FHX C15 C10 C 0 1 N N N 8.859 -1.074 26.252 0.338 0.974 0.433 C15 FHX 11 FHX C16 C11 C 0 1 N N N 7.122 -2.249 25.074 0.796 1.028 -1.975 C16 FHX 12 FHX C17 C12 C 0 1 N N N 7.790 -3.230 26.046 -0.675 0.666 -1.666 C17 FHX 13 FHX C18 C13 C 0 1 N N N 7.828 0.684 23.773 3.029 -0.715 0.057 C18 FHX 14 FHX C20 C14 C 0 1 N N N 7.384 2.039 23.260 4.477 -1.116 0.166 C20 FHX 15 FHX C21 C15 C 0 1 N N N 8.412 2.650 22.415 4.568 -2.500 0.658 C21 FHX 16 FHX C23 C16 C 0 1 N N N 6.558 -0.098 28.135 2.258 3.039 1.021 C23 FHX 17 FHX N10 N2 N 0 1 Y N N 12.249 -2.280 29.911 -5.106 -1.209 -0.264 N10 FHX 18 FHX N14 N3 N 0 1 Y N N 11.224 -4.404 29.544 -4.333 0.379 1.489 N14 FHX 19 FHX N22 N4 N 0 1 N N N 9.227 3.133 21.746 4.638 -3.569 1.037 N22 FHX 20 FHX N5 N5 N 0 1 N N N 8.938 -2.491 26.566 -0.645 0.117 -0.285 N5 FHX 21 FHX N6 N6 N 0 1 Y N N 9.549 -4.375 27.806 -2.096 0.959 1.374 N6 FHX 22 FHX O19 O1 O 0 1 N N N 8.676 -0.004 23.209 2.157 -1.503 0.357 O19 FHX 23 FHX H1 H1 H 0 1 N N N 6.480 1.799 26.247 3.684 1.716 -1.883 H1 FHX 24 FHX H2 H2 H 0 1 N N N 5.209 0.984 25.275 4.347 1.911 -0.202 H2 FHX 25 FHX H3 H3 H 0 1 N N N 5.392 -1.010 26.557 1.969 3.304 -1.143 H3 FHX 26 FHX H4 H4 H 0 1 N N N 12.735 -0.155 29.721 -4.924 -2.503 -2.008 H4 FHX 27 FHX H5 H5 H 0 1 N N N 10.886 -0.184 27.821 -2.421 -1.774 -2.034 H5 FHX 28 FHX H6 H6 H 0 1 N N N 10.111 -6.016 28.920 -3.410 1.673 2.804 H6 FHX 29 FHX H7 H7 H 0 1 N N N 9.590 -0.799 25.477 0.740 0.449 1.298 H7 FHX 30 FHX H8 H8 H 0 1 N N N 9.027 -0.460 27.149 -0.125 1.913 0.737 H8 FHX 31 FHX H9 H9 H 0 1 N N N 6.038 -2.425 25.005 0.847 1.947 -2.559 H9 FHX 32 FHX H10 H10 H 0 1 N N N 7.568 -2.310 24.070 1.284 0.211 -2.508 H10 FHX 33 FHX H11 H11 H 0 1 N N N 7.101 -3.504 26.859 -1.302 1.556 -1.708 H11 FHX 34 FHX H12 H12 H 0 1 N N N 8.117 -4.139 25.520 -1.037 -0.087 -2.366 H12 FHX 35 FHX H13 H13 H 0 1 N N N 7.185 2.699 24.117 4.949 -1.047 -0.814 H13 FHX 36 FHX H14 H14 H 0 1 N N N 6.463 1.915 22.671 4.987 -0.449 0.862 H14 FHX 37 FHX H15 H15 H 0 1 N N N 5.637 0.266 28.613 2.721 2.289 1.662 H15 FHX 38 FHX H16 H16 H 0 1 N N N 6.889 -1.021 28.633 2.834 3.963 1.068 H16 FHX 39 FHX H17 H17 H 0 1 N N N 7.343 0.667 28.222 1.239 3.228 1.361 H17 FHX 40 FHX H18 H18 H 0 1 N N N 12.868 -2.564 30.643 -6.044 -1.321 -0.046 H18 FHX 41 # # 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 FHX N22 C21 TRIP N N 1 FHX C21 C20 SING N N 2 FHX O19 C18 DOUB N N 3 FHX C20 C18 SING N N 4 FHX C18 N2 SING N N 5 FHX N2 C1 SING N N 6 FHX N2 C3 SING N N 7 FHX C16 C1 SING N N 8 FHX C16 C17 SING N N 9 FHX C1 C15 SING N N 10 FHX C1 C4 SING N N 11 FHX C3 C4 SING N N 12 FHX C17 N5 SING N N 13 FHX C15 N5 SING N N 14 FHX N5 C7 SING N N 15 FHX C4 C23 SING N N 16 FHX C7 N6 DOUB Y N 17 FHX C7 C8 SING Y N 18 FHX N6 C13 SING Y N 19 FHX C8 C12 SING Y N 20 FHX C8 C9 DOUB Y N 21 FHX C12 C11 DOUB Y N 22 FHX C13 N14 DOUB Y N 23 FHX C9 N14 SING Y N 24 FHX C9 N10 SING Y N 25 FHX C11 N10 SING Y N 26 FHX C3 H1 SING N N 27 FHX C3 H2 SING N N 28 FHX C4 H3 SING N N 29 FHX C11 H4 SING N N 30 FHX C12 H5 SING N N 31 FHX C13 H6 SING N N 32 FHX C15 H7 SING N N 33 FHX C15 H8 SING N N 34 FHX C16 H9 SING N N 35 FHX C16 H10 SING N N 36 FHX C17 H11 SING N N 37 FHX C17 H12 SING N N 38 FHX C20 H13 SING N N 39 FHX C20 H14 SING N N 40 FHX C23 H15 SING N N 41 FHX C23 H16 SING N N 42 FHX C23 H17 SING N N 43 FHX N10 H18 SING N N 44 # # 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 FHX InChI InChI 1.03 "InChI=1S/C16H18N6O/c1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20)/t11-,16-/m0/s1" FHX InChIKey InChI 1.03 LOWWYYZBZNSPDT-ZBEGNZNMSA-N FHX SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CN(C(=O)CC#N)[C@]12CCN(C2)c3ncnc4[nH]ccc34" FHX SMILES CACTVS 3.385 "C[CH]1CN(C(=O)CC#N)[C]12CCN(C2)c3ncnc4[nH]ccc34" FHX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CN([C@]12CCN(C2)c3c4cc[nH]c4ncn3)C(=O)CC#N" FHX SMILES "OpenEye OEToolkits" 2.0.7 "CC1CN(C12CCN(C2)c3c4cc[nH]c4ncn3)C(=O)CC#N" # _pdbx_chem_comp_identifier.comp_id FHX _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "3-[(3~{S},4~{R})-3-methyl-7-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxidanylidene-propanenitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FHX "Create component" 2020-05-14 PDBJ FHX "Initial release" 2020-06-24 RCSB ##