data_79H # _chem_comp.id 79H _chem_comp.name "5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H21 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-16 _chem_comp.pdbx_modified_date 2016-10-21 _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 339.395 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 79H _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 5LWB _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 79H C16 C1 C 0 1 Y N N 85.649 60.424 12.122 -1.315 -1.689 0.997 C16 79H 1 79H N3 N1 N 0 1 N N N 84.175 66.416 11.870 2.357 4.615 -0.199 N3 79H 2 79H C9 C2 C 0 1 N N N 85.043 66.043 12.518 2.797 3.569 -0.155 C9 79H 3 79H C6 C3 C 0 1 Y N N 86.155 65.629 13.327 3.353 2.251 -0.099 C6 79H 4 79H C7 C4 C 0 1 Y N N 86.914 66.399 14.219 4.716 1.909 -0.231 C7 79H 5 79H N1 N2 N 0 1 Y N N 87.966 65.749 14.690 4.834 0.617 -0.124 N1 79H 6 79H N2 N3 N 0 1 Y N N 87.894 64.510 14.089 3.568 0.050 0.081 N2 79H 7 79H C8 C5 C 0 1 N N N 88.878 63.507 14.258 3.202 -1.242 0.246 C8 79H 8 79H O O1 O 0 1 N N N 89.879 63.704 14.957 4.019 -2.132 0.231 O 79H 9 79H C3 C6 C 0 1 N N R 88.601 62.287 13.513 1.728 -1.531 0.450 C3 79H 10 79H C1 C7 C 0 1 N N N 89.579 61.127 13.567 1.272 -2.485 -0.656 C1 79H 11 79H C2 C8 C 0 1 N N N 89.920 60.665 15.008 1.586 -1.868 -2.021 C2 79H 12 79H C C9 C 0 1 N N N 90.833 61.338 12.694 2.010 -3.818 -0.517 C 79H 13 79H C5 C10 C 0 1 Y N N 86.798 64.397 13.286 2.645 1.055 0.105 C5 79H 14 79H N N4 N 0 1 N N N 86.545 63.228 12.608 1.329 0.853 0.289 N 79H 15 79H C4 C11 C 0 1 N N N 87.434 62.167 12.719 0.802 -0.331 0.450 C4 79H 16 79H C10 C12 C 0 1 Y N N 86.900 61.036 11.923 -0.643 -0.494 0.648 C10 79H 17 79H N6 N5 N 0 1 Y N N 85.412 59.481 11.226 -2.591 -1.428 1.073 N6 79H 18 79H N4 N6 N 0 1 Y N N 86.516 59.466 10.433 -2.796 -0.073 0.786 N4 79H 19 79H C11 C13 C 0 1 Y N N 87.428 60.386 10.827 -1.606 0.494 0.527 C11 79H 20 79H C12 C14 C 0 1 N N N 86.613 58.529 9.320 -4.091 0.611 0.771 C12 79H 21 79H C13 C15 C 0 1 N N N 86.360 59.220 7.969 -5.043 -0.121 -0.177 C13 79H 22 79H N5 N7 N 0 1 N N N 86.848 60.604 7.969 -6.342 0.566 -0.193 N5 79H 23 79H C15 C16 C 0 1 N N N 85.889 61.539 7.376 -6.222 1.905 -0.783 C15 79H 24 79H C14 C17 C 0 1 N N N 88.132 60.705 7.302 -7.351 -0.233 -0.901 C14 79H 25 79H H1 H1 H 0 1 N N N 84.964 60.692 12.912 -0.853 -2.651 1.166 H1 79H 26 79H H2 H2 H 0 1 N N N 86.667 67.414 14.493 5.527 2.604 -0.394 H2 79H 27 79H H3 H3 H 0 1 N N N 88.060 61.876 14.378 1.612 -2.045 1.405 H3 79H 28 79H H4 H4 H 0 1 N N N 89.050 60.277 13.111 0.199 -2.653 -0.572 H4 79H 29 79H H5 H5 H 0 1 N N N 88.990 60.532 15.581 1.060 -0.919 -2.120 H5 79H 30 79H H6 H6 H 0 1 N N N 90.466 59.711 14.968 2.659 -1.700 -2.106 H6 79H 31 79H H7 H7 H 0 1 N N N 90.546 61.425 15.498 1.261 -2.547 -2.810 H7 79H 32 79H H8 H8 H 0 1 N N N 91.493 60.462 12.782 1.892 -4.194 0.499 H8 79H 33 79H H9 H9 H 0 1 N N N 90.531 61.466 11.644 1.594 -4.538 -1.221 H9 79H 34 79H H10 H10 H 0 1 N N N 91.369 62.237 13.033 3.069 -3.671 -0.730 H10 79H 35 79H H11 H11 H 0 1 N N N 88.388 60.575 10.369 -1.432 1.529 0.273 H11 79H 36 79H H12 H12 H 0 1 N N N 85.866 57.733 9.458 -4.512 0.615 1.776 H12 79H 37 79H H13 H13 H 0 1 N N N 87.621 58.089 9.312 -3.956 1.637 0.430 H13 79H 38 79H H14 H14 H 0 1 N N N 85.279 59.223 7.767 -4.622 -0.125 -1.183 H14 79H 39 79H H15 H15 H 0 1 N N N 86.879 58.659 7.178 -5.179 -1.147 0.164 H15 79H 40 79H H17 H17 H 0 1 N N N 84.922 61.450 7.892 -5.860 1.820 -1.807 H17 79H 41 79H H18 H18 H 0 1 N N N 86.267 62.567 7.480 -7.198 2.391 -0.782 H18 79H 42 79H H19 H19 H 0 1 N N N 85.758 61.303 6.310 -5.520 2.499 -0.197 H19 79H 43 79H H20 H20 H 0 1 N N N 88.840 59.997 7.759 -7.470 -1.195 -0.401 H20 79H 44 79H H21 H21 H 0 1 N N N 88.011 60.465 6.235 -8.303 0.298 -0.897 H21 79H 45 79H H22 H22 H 0 1 N N N 88.519 61.729 7.406 -7.029 -0.396 -1.930 H22 79H 46 # 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 79H C14 N5 SING N N 1 79H C15 N5 SING N N 2 79H N5 C13 SING N N 3 79H C13 C12 SING N N 4 79H C12 N4 SING N N 5 79H N4 C11 SING Y N 6 79H N4 N6 SING Y N 7 79H C11 C10 DOUB Y N 8 79H N6 C16 DOUB Y N 9 79H N3 C9 TRIP N N 10 79H C10 C16 SING Y N 11 79H C10 C4 SING N N 12 79H C9 C6 SING N N 13 79H N C4 DOUB N N 14 79H N C5 SING N N 15 79H C C1 SING N N 16 79H C4 C3 SING N N 17 79H C5 C6 DOUB Y N 18 79H C5 N2 SING Y N 19 79H C6 C7 SING Y N 20 79H C3 C1 SING N N 21 79H C3 C8 SING N N 22 79H C1 C2 SING N N 23 79H N2 C8 SING N N 24 79H N2 N1 SING Y N 25 79H C7 N1 DOUB Y N 26 79H C8 O DOUB N N 27 79H C16 H1 SING N N 28 79H C7 H2 SING N N 29 79H C3 H3 SING N N 30 79H C1 H4 SING N N 31 79H C2 H5 SING N N 32 79H C2 H6 SING N N 33 79H C2 H7 SING N N 34 79H C H8 SING N N 35 79H C H9 SING N N 36 79H C H10 SING N N 37 79H C11 H11 SING N N 38 79H C12 H12 SING N N 39 79H C12 H13 SING N N 40 79H C13 H14 SING N N 41 79H C13 H15 SING N N 42 79H C15 H17 SING N N 43 79H C15 H18 SING N N 44 79H C15 H19 SING N N 45 79H C14 H20 SING N N 46 79H C14 H21 SING N N 47 79H C14 H22 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 79H InChI InChI 1.03 "InChI=1S/C17H21N7O/c1-11(2)14-15(13-9-19-23(10-13)6-5-22(3)4)21-16-12(7-18)8-20-24(16)17(14)25/h8-11,14H,5-6H2,1-4H3/t14-/m1/s1" 79H InChIKey InChI 1.03 IHWTUDNGWXTJCT-CQSZACIVSA-N 79H SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@H]1C(=O)n2ncc(C#N)c2N=C1c3cnn(CCN(C)C)c3" 79H SMILES CACTVS 3.385 "CC(C)[CH]1C(=O)n2ncc(C#N)c2N=C1c3cnn(CCN(C)C)c3" 79H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(C)C1C(=Nc2c(cnn2C1=O)C#N)c3cnn(c3)CCN(C)C" 79H SMILES "OpenEye OEToolkits" 2.0.5 "CC(C)C1C(=Nc2c(cnn2C1=O)C#N)c3cnn(c3)CCN(C)C" # 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 79H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-6~{H}-pyrazolo[1,5-a]pyrimidine-3-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 79H "Create component" 2016-09-16 EBI 79H "Initial release" 2016-10-26 RCSB #