data_D79 # _chem_comp.id D79 _chem_comp.name "4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.0^{2,7}]trideca-1,3,5,8,10,12-hexaen-6-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 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 2019-07-12 _chem_comp.pdbx_modified_date 2019-08-09 _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 360.373 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D79 _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 6KDZ _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 D79 C26 C1 C 0 1 Y N N 26.770 4.566 57.264 5.223 3.146 0.058 C26 D79 1 D79 C27 C2 C 0 1 Y N N 25.495 4.610 57.791 4.065 2.416 0.051 C27 D79 2 D79 C25 C3 C 0 1 Y N N 27.016 4.917 55.945 6.458 2.510 0.048 C25 D79 3 D79 C22 C4 C 0 1 Y N N 24.648 5.039 56.793 4.164 1.020 0.038 C22 D79 4 D79 C23 C5 C 0 1 Y N N 24.911 5.390 55.464 5.497 0.408 0.033 C23 D79 5 D79 C18 C6 C 0 1 Y N N 23.301 5.200 56.960 3.236 -0.043 0.028 C18 D79 6 D79 C3 C7 C 0 1 Y N N 18.986 3.298 59.948 -2.277 0.255 0.030 C3 D79 7 D79 C8 C8 C 0 1 Y N N 18.445 2.998 61.937 -4.322 0.258 0.761 C8 D79 8 D79 C11 C9 C 0 1 Y N N 16.086 1.948 62.899 -6.705 0.298 -0.524 C11 D79 9 D79 C15 C10 C 0 1 Y N N 20.626 5.734 56.599 1.931 -2.414 0.008 C15 D79 10 D79 C12 C11 C 0 1 Y N N 16.255 2.069 61.585 -5.559 0.296 -1.253 C12 D79 11 D79 C16 C12 C 0 1 Y N N 21.474 5.896 55.580 3.298 -2.401 0.008 C16 D79 12 D79 C10 C13 C 0 1 Y N N 17.233 2.419 63.703 -6.626 0.267 0.874 C10 D79 13 D79 C4 C14 C 0 1 Y N N 21.272 5.263 57.843 1.240 -1.204 0.018 C4 D79 14 D79 C14 C15 C 0 1 N N N 15.195 1.650 60.634 -5.612 0.313 -2.760 C14 D79 15 D79 C13 C16 C 0 1 N N N 17.045 2.299 65.166 -7.888 0.245 1.696 C13 D79 16 D79 C5 C17 C 0 1 N N N 19.797 3.681 58.791 -0.770 0.248 0.030 C5 D79 17 D79 C6 C18 C 0 1 N N N 20.409 5.043 59.015 -0.267 -1.197 0.018 C6 D79 18 D79 N24 N1 N 0 1 Y N N 26.165 5.331 54.989 6.577 1.204 0.031 N24 D79 19 D79 N20 N2 N 0 1 Y N N 23.783 5.748 54.842 5.323 -0.905 0.022 N20 D79 20 D79 N1 N3 N 0 1 Y N N 19.445 3.449 61.227 -3.042 0.250 1.114 N1 D79 21 D79 N2 N4 N 0 1 Y N N 17.766 2.790 59.816 -3.033 0.273 -1.042 N2 D79 22 D79 N17 N5 N 0 1 Y N N 22.518 5.004 58.033 1.903 -0.065 0.028 N17 D79 23 D79 N9 N6 N 0 1 Y N N 18.349 2.916 63.282 -5.456 0.257 1.471 N9 D79 24 D79 N19 N7 N 0 1 Y N N 22.805 5.635 55.759 3.954 -1.202 0.018 N19 D79 25 D79 N7 N8 N 0 1 Y N N 17.428 2.596 61.104 -4.364 0.279 -0.605 N7 D79 26 D79 O21 O1 O 0 1 N N N 21.024 6.320 54.341 3.993 -3.562 -0.002 O21 D79 27 D79 H1 H1 H 0 1 N N N 27.592 4.252 57.891 5.176 4.225 0.068 H1 D79 28 D79 H2 H2 H 0 1 N N N 25.213 4.355 58.802 3.101 2.904 0.055 H2 D79 29 D79 H3 H3 H 0 1 N N N 28.049 4.847 55.638 7.353 3.113 0.054 H3 D79 30 D79 H4 H4 H 0 1 N N N 15.188 1.541 63.340 -7.666 0.306 -1.017 H4 D79 31 D79 H5 H5 H 0 1 N N N 19.567 5.929 56.522 1.392 -3.350 -0.000 H5 D79 32 D79 H7 H7 H 0 1 N N N 15.343 0.595 60.361 -6.651 0.326 -3.087 H7 D79 33 D79 H8 H8 H 0 1 N N N 14.209 1.772 61.107 -5.103 1.203 -3.131 H8 D79 34 D79 H9 H9 H 0 1 N N N 15.247 2.273 59.729 -5.118 -0.577 -3.150 H9 D79 35 D79 H10 H10 H 0 1 N N N 17.940 2.675 65.683 -8.189 -0.788 1.872 H10 D79 36 D79 H11 H11 H 0 1 N N N 16.169 2.889 65.473 -7.708 0.738 2.651 H11 D79 37 D79 H12 H12 H 0 1 N N N 16.886 1.243 65.430 -8.680 0.768 1.160 H12 D79 38 D79 H13 H13 H 0 1 N N N 19.161 3.711 57.894 -0.405 0.768 -0.855 H13 D79 39 D79 H14 H14 H 0 1 N N N 20.598 2.941 58.647 -0.405 0.753 0.925 H14 D79 40 D79 H15 H15 H 0 1 N N N 21.002 5.054 59.941 -0.632 -1.701 -0.876 H15 D79 41 D79 H16 H16 H 0 1 N N N 19.627 5.815 59.071 -0.632 -1.717 0.904 H16 D79 42 D79 H6 H6 H 0 1 N N N 20.085 6.458 54.375 3.437 -4.353 -0.008 H6 D79 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 D79 O21 C16 SING N N 1 D79 N20 C23 DOUB Y N 2 D79 N20 N19 SING Y N 3 D79 N24 C23 SING Y N 4 D79 N24 C25 DOUB Y N 5 D79 C23 C22 SING Y N 6 D79 C16 N19 SING Y N 7 D79 C16 C15 DOUB Y N 8 D79 N19 C18 SING Y N 9 D79 C25 C26 SING Y N 10 D79 C15 C4 SING Y N 11 D79 C22 C18 DOUB Y N 12 D79 C22 C27 SING Y N 13 D79 C18 N17 SING Y N 14 D79 C26 C27 DOUB Y N 15 D79 C4 N17 DOUB Y N 16 D79 C4 C6 SING N N 17 D79 C5 C6 SING N N 18 D79 C5 C3 SING N N 19 D79 N2 C3 DOUB Y N 20 D79 N2 N7 SING Y N 21 D79 C3 N1 SING Y N 22 D79 C14 C12 SING N N 23 D79 N7 C12 SING Y N 24 D79 N7 C8 SING Y N 25 D79 N1 C8 DOUB Y N 26 D79 C12 C11 DOUB Y N 27 D79 C8 N9 SING Y N 28 D79 C11 C10 SING Y N 29 D79 N9 C10 DOUB Y N 30 D79 C10 C13 SING N N 31 D79 C26 H1 SING N N 32 D79 C27 H2 SING N N 33 D79 C25 H3 SING N N 34 D79 C11 H4 SING N N 35 D79 C15 H5 SING N N 36 D79 C14 H7 SING N N 37 D79 C14 H8 SING N N 38 D79 C14 H9 SING N N 39 D79 C13 H10 SING N N 40 D79 C13 H11 SING N N 41 D79 C13 H12 SING N N 42 D79 C5 H13 SING N N 43 D79 C5 H14 SING N N 44 D79 C6 H15 SING N N 45 D79 C6 H16 SING N N 46 D79 O21 H6 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 D79 InChI InChI 1.03 "InChI=1S/C18H16N8O/c1-10-8-11(2)25-18(20-10)22-14(23-25)6-5-12-9-15(27)26-17(21-12)13-4-3-7-19-16(13)24-26/h3-4,7-9,27H,5-6H2,1-2H3" D79 InChIKey InChI 1.03 RWHNPVAUZAQFAE-UHFFFAOYSA-N D79 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(C)n2nc(CCc3cc(O)n4nc5ncccc5c4n3)nc2n1" D79 SMILES CACTVS 3.385 "Cc1cc(C)n2nc(CCc3cc(O)n4nc5ncccc5c4n3)nc2n1" D79 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(n2c(n1)nc(n2)CCc3cc(n4c(n3)c5cccnc5n4)O)C" D79 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(n2c(n1)nc(n2)CCc3cc(n4c(n3)c5cccnc5n4)O)C" # _pdbx_chem_comp_identifier.comp_id D79 _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 "4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.0^{2,7}]trideca-1,3,5,8,10,12-hexaen-6-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D79 "Create component" 2019-07-12 PDBJ D79 "Initial release" 2019-08-14 RCSB ##