data_6DX # _chem_comp.id 6DX _chem_comp.name "2-(furan-2-yl)-N~5~-[3-(4-phenylpiperazin-1-yl)propyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H25 N9 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-18 _chem_comp.pdbx_modified_date 2016-06-24 _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 419.483 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6DX _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 5IUA _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 6DX C10 C1 C 0 1 N N N -21.087 14.782 14.472 5.377 -2.323 1.173 C10 6DX 1 6DX C13 C2 C 0 1 N N N -18.797 14.360 15.957 5.041 -0.693 -1.158 C13 6DX 2 6DX C15 C3 C 0 1 Y N N -18.152 16.048 14.283 6.762 0.731 -0.388 C15 6DX 3 6DX C17 C4 C 0 1 Y N N -16.849 15.601 12.301 7.450 2.778 0.655 C17 6DX 4 6DX C20 C5 C 0 1 Y N N -17.807 17.389 14.204 7.141 1.237 -1.625 C20 6DX 5 6DX C22 C6 C 0 1 Y N N -21.086 6.707 17.440 -4.003 -0.517 -0.312 C22 6DX 6 6DX C24 C7 C 0 1 Y N N -20.054 5.022 18.404 -6.038 0.239 -0.179 C24 6DX 7 6DX C18 C8 C 0 1 Y N N -16.504 16.942 12.224 7.832 3.276 -0.577 C18 6DX 8 6DX C19 C9 C 0 1 Y N N -16.981 17.837 13.173 7.675 2.507 -1.716 C19 6DX 9 6DX C16 C10 C 0 1 Y N N -17.672 15.154 13.328 6.915 1.509 0.753 C16 6DX 10 6DX C14 C11 C 0 1 N N N -19.505 13.206 15.234 4.528 -2.133 -1.085 C14 6DX 11 6DX C11 C12 C 0 1 N N N -20.367 15.841 15.304 5.891 -0.883 1.101 C11 6DX 12 6DX N01 N1 N 0 1 N N N -18.235 8.868 18.096 -2.898 1.708 2.320 N01 6DX 13 6DX C02 C13 C 0 1 Y N N -19.519 8.433 17.645 -2.887 0.750 1.340 C02 6DX 14 6DX N03 N2 N 0 1 Y N N -20.366 9.275 17.015 -1.768 0.115 1.042 N03 6DX 15 6DX C04 C14 C 0 1 Y N N -21.590 8.832 16.596 -1.750 -0.822 0.090 C04 6DX 16 6DX N05 N3 N 0 1 N N N -22.484 9.711 15.931 -0.569 -1.473 -0.197 N05 6DX 17 6DX C06 C15 C 0 1 N N N -22.101 11.094 15.721 0.652 -1.132 0.538 C06 6DX 18 6DX C07 C16 C 0 1 N N N -21.316 11.213 14.403 1.811 -1.993 0.030 C07 6DX 19 6DX C08 C17 C 0 1 N N N -21.223 12.688 13.931 3.086 -1.637 0.796 C08 6DX 20 6DX N09 N4 N 0 1 N N N -20.821 13.470 14.860 4.198 -2.464 0.308 N09 6DX 21 6DX N12 N5 N 0 1 N N N -19.024 15.575 15.367 6.221 -0.553 -0.292 N12 6DX 22 6DX N21 N6 N 0 1 Y N N -21.956 7.570 16.796 -2.846 -1.140 -0.580 N21 6DX 23 6DX N23 N7 N 0 1 Y N N -21.200 5.373 17.778 -5.226 -0.621 -0.806 N23 6DX 24 6DX N25 N8 N 0 1 Y N N -19.232 6.100 18.454 -5.351 0.909 0.726 N25 6DX 25 6DX N26 N9 N 0 1 Y N N -19.896 7.136 17.853 -4.032 0.444 0.664 N26 6DX 26 6DX C27 C18 C 0 1 Y N N -19.721 3.628 18.947 -7.479 0.411 -0.458 C27 6DX 27 6DX C28 C19 C 0 1 Y N N -20.625 2.589 19.195 -8.199 -0.272 -1.387 C28 6DX 28 6DX C29 C20 C 0 1 Y N N -19.873 1.501 19.673 -9.521 0.209 -1.311 C29 6DX 29 6DX C30 C21 C 0 1 Y N N -18.537 1.895 19.702 -9.543 1.153 -0.349 C30 6DX 30 6DX O31 O1 O 0 1 Y N N -18.471 3.187 19.255 -8.309 1.268 0.167 O31 6DX 31 6DX H1 H1 H 0 1 N N N -20.779 14.900 13.423 6.158 -3.005 0.837 H1 6DX 32 6DX H2 H2 H 0 1 N N N -22.170 14.954 14.558 5.105 -2.561 2.202 H2 6DX 33 6DX H3 H3 H 0 1 N N N -19.160 14.400 16.995 5.314 -0.456 -2.186 H3 6DX 34 6DX H4 H4 H 0 1 N N N -17.714 14.165 15.954 4.260 -0.011 -0.821 H4 6DX 35 6DX H5 H5 H 0 1 N N N -16.478 14.904 11.563 7.570 3.383 1.542 H5 6DX 36 6DX H6 H6 H 0 1 N N N -18.178 18.086 14.941 7.020 0.636 -2.515 H6 6DX 37 6DX H7 H7 H 0 1 N N N -15.865 17.290 11.426 8.249 4.269 -0.651 H7 6DX 38 6DX H8 H8 H 0 1 N N N -16.712 18.881 13.113 7.971 2.900 -2.677 H8 6DX 39 6DX H9 H9 H 0 1 N N N -17.941 14.110 13.386 6.617 1.120 1.716 H9 6DX 40 6DX H10 H10 H 0 1 N N N -19.508 12.333 15.904 3.635 -2.233 -1.703 H10 6DX 41 6DX H11 H11 H 0 1 N N N -18.932 12.969 14.325 5.299 -2.813 -1.448 H11 6DX 42 6DX H12 H12 H 0 1 N N N -20.519 16.828 14.842 5.120 -0.203 1.463 H12 6DX 43 6DX H13 H13 H 0 1 N N N -20.783 15.845 16.322 6.783 -0.784 1.719 H13 6DX 44 6DX H14 H14 H 0 1 N N N -18.111 9.834 17.868 -3.723 2.171 2.536 H14 6DX 45 6DX H15 H15 H 0 1 N N N -18.172 8.749 19.087 -2.082 1.922 2.798 H15 6DX 46 6DX H16 H16 H 0 1 N N N -23.331 9.721 16.462 -0.546 -2.157 -0.884 H16 6DX 47 6DX H17 H17 H 0 1 N N N -21.469 11.431 16.556 0.887 -0.079 0.382 H17 6DX 48 6DX H18 H18 H 0 1 N N N -23.003 11.721 15.668 0.501 -1.318 1.601 H18 6DX 49 6DX H19 H19 H 0 1 N N N -21.825 10.621 13.628 1.576 -3.046 0.185 H19 6DX 50 6DX H20 H20 H 0 1 N N N -20.300 10.821 14.555 1.962 -1.808 -1.034 H20 6DX 51 6DX H21 H21 H 0 1 N N N -20.517 12.746 13.089 3.321 -0.584 0.641 H21 6DX 52 6DX H22 H22 H 0 1 N N N -22.219 13.016 13.598 2.934 -1.822 1.860 H22 6DX 53 6DX H24 H24 H 0 1 N N N -21.695 2.617 19.048 -7.830 -1.036 -2.055 H24 6DX 54 6DX H25 H25 H 0 1 N N N -20.261 0.536 19.964 -10.359 -0.116 -1.910 H25 6DX 55 6DX H26 H26 H 0 1 N N N -17.702 1.289 20.021 -10.409 1.719 -0.042 H26 6DX 56 # 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 6DX C18 C17 DOUB Y N 1 6DX C18 C19 SING Y N 2 6DX C17 C16 SING Y N 3 6DX C19 C20 DOUB Y N 4 6DX C16 C15 DOUB Y N 5 6DX C08 C07 SING N N 6 6DX C08 N09 SING N N 7 6DX C20 C15 SING Y N 8 6DX C15 N12 SING N N 9 6DX C07 C06 SING N N 10 6DX C10 N09 SING N N 11 6DX C10 C11 SING N N 12 6DX N09 C14 SING N N 13 6DX C14 C13 SING N N 14 6DX C11 N12 SING N N 15 6DX N12 C13 SING N N 16 6DX C06 N05 SING N N 17 6DX N05 C04 SING N N 18 6DX C04 N21 DOUB Y N 19 6DX C04 N03 SING Y N 20 6DX N21 C22 SING Y N 21 6DX N03 C02 DOUB Y N 22 6DX C22 N23 DOUB Y N 23 6DX C22 N26 SING Y N 24 6DX C02 N26 SING Y N 25 6DX C02 N01 SING N N 26 6DX N23 C24 SING Y N 27 6DX N26 N25 SING Y N 28 6DX C24 N25 DOUB Y N 29 6DX C24 C27 SING N N 30 6DX C27 C28 DOUB Y N 31 6DX C27 O31 SING Y N 32 6DX C28 C29 SING Y N 33 6DX O31 C30 SING Y N 34 6DX C29 C30 DOUB Y N 35 6DX C10 H1 SING N N 36 6DX C10 H2 SING N N 37 6DX C13 H3 SING N N 38 6DX C13 H4 SING N N 39 6DX C17 H5 SING N N 40 6DX C20 H6 SING N N 41 6DX C18 H7 SING N N 42 6DX C19 H8 SING N N 43 6DX C16 H9 SING N N 44 6DX C14 H10 SING N N 45 6DX C14 H11 SING N N 46 6DX C11 H12 SING N N 47 6DX C11 H13 SING N N 48 6DX N01 H14 SING N N 49 6DX N01 H15 SING N N 50 6DX N05 H16 SING N N 51 6DX C06 H17 SING N N 52 6DX C06 H18 SING N N 53 6DX C07 H19 SING N N 54 6DX C07 H20 SING N N 55 6DX C08 H21 SING N N 56 6DX C08 H22 SING N N 57 6DX C28 H24 SING N N 58 6DX C29 H25 SING N N 59 6DX C30 H26 SING N N 60 # 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 6DX SMILES ACDLabs 12.01 "C2N(CCN(c1ccccc1)C2)CCCNc5nc(N)n3c(nc(n3)c4ccco4)n5" 6DX InChI InChI 1.03 "InChI=1S/C21H25N9O/c22-19-25-20(26-21-24-18(27-30(19)21)17-8-4-15-31-17)23-9-5-10-28-11-13-29(14-12-28)16-6-2-1-3-7-16/h1-4,6-8,15H,5,9-14H2,(H3,22,23,24,25,26,27)" 6DX InChIKey InChI 1.03 ATLUGIZVRICDDK-UHFFFAOYSA-N 6DX SMILES_CANONICAL CACTVS 3.385 "Nc1nc(NCCCN2CCN(CC2)c3ccccc3)nc4nc(nn14)c5occc5" 6DX SMILES CACTVS 3.385 "Nc1nc(NCCCN2CCN(CC2)c3ccccc3)nc4nc(nn14)c5occc5" 6DX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)N2CCN(CC2)CCCNc3nc(n4c(n3)nc(n4)c5ccco5)N" 6DX SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)N2CCN(CC2)CCCNc3nc(n4c(n3)nc(n4)c5ccco5)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 6DX "SYSTEMATIC NAME" ACDLabs 12.01 "2-(furan-2-yl)-N~5~-[3-(4-phenylpiperazin-1-yl)propyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine" 6DX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-(furan-2-yl)-~{N}5-[3-(4-phenylpiperazin-1-yl)propyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6DX "Create component" 2016-03-18 EBI 6DX "Initial release" 2016-06-29 RCSB #