data_6DY # _chem_comp.id 6DY _chem_comp.name "2-(furan-2-yl)-N~5~-[2-(4-phenylpiperidin-1-yl)ethyl][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 H24 N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-18 _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 404.468 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6DY _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 5IU7 _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 6DY C10 C1 C 0 1 N N N 0.393 14.210 13.223 4.779 -0.391 0.744 C10 6DY 1 6DY C13 C2 C 0 1 N N N 0.298 12.779 15.699 4.304 2.146 -0.572 C13 6DY 2 6DY C15 C3 C 0 1 Y N N 3.180 15.968 12.980 8.293 -0.028 1.072 C15 6DY 3 6DY C17 C4 C 0 1 Y N N 3.730 18.232 13.615 9.519 -1.673 -0.162 C17 6DY 4 6DY C21 C5 C 0 1 Y N N -1.282 6.646 17.472 -3.957 0.650 -0.027 C21 6DY 5 6DY C23 C6 C 0 1 Y N N -0.257 5.025 18.479 -5.992 -0.119 0.031 C23 6DY 6 6DY C18 C7 C 0 1 Y N N 2.842 18.068 14.694 8.430 -1.863 -0.990 C18 6DY 7 6DY C19 C8 C 0 1 Y N N 2.139 16.870 14.886 7.273 -1.132 -0.792 C19 6DY 8 6DY C16 C9 C 0 1 Y N N 3.883 17.150 12.762 9.451 -0.755 0.870 C16 6DY 9 6DY C12 C10 C 0 1 N N N 0.925 14.170 15.636 5.621 1.395 -0.783 C12 6DY 10 6DY C14 C11 C 0 1 Y N N 2.289 15.742 14.048 7.203 -0.218 0.243 C14 6DY 11 6DY C11 C12 C 0 1 N N N 1.525 14.433 14.211 5.939 0.570 0.468 C11 6DY 12 6DY N01 N1 N 0 1 N N N 1.559 8.837 18.342 -2.590 -2.698 -0.179 N01 6DY 13 6DY C02 C13 C 0 1 Y N N 0.350 8.391 17.841 -2.674 -1.331 -0.136 C02 6DY 14 6DY N03 N2 N 0 1 Y N N -0.489 9.231 17.172 -1.579 -0.594 -0.158 N03 6DY 15 6DY C04 C14 C 0 1 Y N N -1.709 8.736 16.659 -1.653 0.739 -0.120 C04 6DY 16 6DY N05 N3 N 0 1 N N N -2.473 9.662 16.030 -0.492 1.483 -0.150 N05 6DY 17 6DY C06 C15 C 0 1 N N N -2.140 11.000 15.892 0.808 0.811 -0.220 C06 6DY 18 6DY C07 C16 C 0 1 N N N -1.255 11.192 14.653 1.923 1.857 -0.241 C07 6DY 19 6DY N08 N4 N 0 1 N N N -0.847 12.634 14.665 3.227 1.183 -0.312 N08 6DY 20 6DY C09 C17 C 0 1 N N N -0.250 12.835 13.255 3.487 0.412 0.911 C09 6DY 21 6DY N20 N5 N 0 1 Y N N -2.091 7.487 16.808 -2.820 1.359 -0.057 N20 6DY 22 6DY N22 N6 N 0 1 Y N N -1.410 5.378 17.775 -5.235 0.986 0.033 N22 6DY 23 6DY N24 N7 N 0 1 Y N N 0.612 6.049 18.592 -5.212 -1.182 -0.030 N24 6DY 24 6DY N25 N8 N 0 1 Y N N -0.011 7.092 18.030 -3.892 -0.718 -0.069 N25 6DY 25 6DY C26 C18 C 0 1 Y N N 0.004 3.721 18.962 -7.468 -0.145 0.090 C26 6DY 26 6DY C27 C19 C 0 1 Y N N -0.782 2.629 19.205 -8.283 0.941 0.154 C27 6DY 27 6DY C28 C20 C 0 1 Y N N 0.093 1.532 19.671 -9.605 0.455 0.193 C28 6DY 28 6DY C29 C21 C 0 1 Y N N 1.399 2.088 19.695 -9.532 -0.890 0.151 C29 6DY 29 6DY O30 O1 O 0 1 Y N N 1.313 3.422 19.265 -8.240 -1.249 0.084 O30 6DY 30 6DY H1 H1 H 0 1 N N N 0.791 14.373 12.211 4.673 -1.082 -0.092 H1 6DY 31 6DY H2 H2 H 0 1 N N N -0.390 14.954 13.433 4.980 -0.951 1.657 H2 6DY 32 6DY H3 H3 H 0 1 N N N -0.107 12.613 16.708 4.403 2.819 0.280 H3 6DY 33 6DY H4 H4 H 0 1 N N N 1.072 12.027 15.486 4.068 2.723 -1.466 H4 6DY 34 6DY H5 H5 H 0 1 N N N 3.329 15.162 12.276 8.238 0.686 1.881 H5 6DY 35 6DY H6 H6 H 0 1 N N N 4.267 19.156 13.459 10.422 -2.244 -0.317 H6 6DY 36 6DY H7 H7 H 0 1 N N N 2.699 18.882 15.389 8.482 -2.583 -1.794 H7 6DY 37 6DY H8 H8 H 0 1 N N N 1.449 16.806 15.715 6.422 -1.281 -1.439 H8 6DY 38 6DY H9 H9 H 0 1 N N N 4.555 17.225 11.919 10.302 -0.606 1.518 H9 6DY 39 6DY H10 H10 H 0 1 N N N 1.727 14.241 16.386 5.528 0.732 -1.642 H10 6DY 40 6DY H11 H11 H 0 1 N N N 0.155 14.925 15.850 6.424 2.111 -0.961 H11 6DY 41 6DY H12 H12 H 0 1 N N N 2.252 13.626 14.037 6.071 1.236 1.321 H12 6DY 42 6DY H13 H13 H 0 1 N N N 1.671 9.808 18.129 -3.397 -3.235 -0.163 H13 6DY 43 6DY H14 H14 H 0 1 N N N 1.576 8.710 19.334 -1.722 -3.129 -0.226 H14 6DY 44 6DY H15 H15 H 0 1 N N N -3.352 9.653 16.507 -0.536 2.452 -0.125 H15 6DY 45 6DY H16 H16 H 0 1 N N N -1.593 11.334 16.786 0.931 0.166 0.650 H16 6DY 46 6DY H17 H17 H 0 1 N N N -3.058 11.595 15.780 0.857 0.209 -1.128 H17 6DY 47 6DY H18 H18 H 0 1 N N N -1.821 10.961 13.738 1.801 2.502 -1.112 H18 6DY 48 6DY H19 H19 H 0 1 N N N -0.369 10.542 14.710 1.874 2.459 0.666 H19 6DY 49 6DY H21 H21 H 0 1 N N N -1.046 12.775 12.498 2.656 -0.271 1.093 H21 6DY 50 6DY H22 H22 H 0 1 N N N 0.506 12.062 13.054 3.589 1.093 1.755 H22 6DY 51 6DY H23 H23 H 0 1 N N N -1.853 2.577 19.079 -7.976 1.977 0.172 H23 6DY 52 6DY H24 H24 H 0 1 N N N -0.198 0.526 19.936 -10.506 1.048 0.246 H24 6DY 53 6DY H25 H25 H 0 1 N N N 2.301 1.574 19.992 -10.374 -1.566 0.165 H25 6DY 54 # 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 6DY C16 C15 DOUB Y N 1 6DY C16 C17 SING Y N 2 6DY C15 C14 SING Y N 3 6DY C10 C09 SING N N 4 6DY C10 C11 SING N N 5 6DY C09 N08 SING N N 6 6DY C17 C18 DOUB Y N 7 6DY C14 C11 SING N N 8 6DY C14 C19 DOUB Y N 9 6DY C11 C12 SING N N 10 6DY C07 N08 SING N N 11 6DY C07 C06 SING N N 12 6DY N08 C13 SING N N 13 6DY C18 C19 SING Y N 14 6DY C12 C13 SING N N 15 6DY C06 N05 SING N N 16 6DY N05 C04 SING N N 17 6DY C04 N20 DOUB Y N 18 6DY C04 N03 SING Y N 19 6DY N20 C21 SING Y N 20 6DY N03 C02 DOUB Y N 21 6DY C21 N22 DOUB Y N 22 6DY C21 N25 SING Y N 23 6DY N22 C23 SING Y N 24 6DY C02 N25 SING Y N 25 6DY C02 N01 SING N N 26 6DY N25 N24 SING Y N 27 6DY C23 N24 DOUB Y N 28 6DY C23 C26 SING N N 29 6DY C26 C27 DOUB Y N 30 6DY C26 O30 SING Y N 31 6DY C27 C28 SING Y N 32 6DY O30 C29 SING Y N 33 6DY C28 C29 DOUB Y N 34 6DY C10 H1 SING N N 35 6DY C10 H2 SING N N 36 6DY C13 H3 SING N N 37 6DY C13 H4 SING N N 38 6DY C15 H5 SING N N 39 6DY C17 H6 SING N N 40 6DY C18 H7 SING N N 41 6DY C19 H8 SING N N 42 6DY C16 H9 SING N N 43 6DY C12 H10 SING N N 44 6DY C12 H11 SING N N 45 6DY C11 H12 SING N N 46 6DY N01 H13 SING N N 47 6DY N01 H14 SING N N 48 6DY N05 H15 SING N N 49 6DY C06 H16 SING N N 50 6DY C06 H17 SING N N 51 6DY C07 H18 SING N N 52 6DY C07 H19 SING N N 53 6DY C09 H21 SING N N 54 6DY C09 H22 SING N N 55 6DY C27 H23 SING N N 56 6DY C28 H24 SING N N 57 6DY C29 H25 SING N N 58 # 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 6DY SMILES ACDLabs 12.01 "C1CN(CCC1c2ccccc2)CCNc5nc(N)n3c(nc(n3)c4ccco4)n5" 6DY InChI InChI 1.03 "InChI=1S/C21H24N8O/c22-19-25-20(26-21-24-18(27-29(19)21)17-7-4-14-30-17)23-10-13-28-11-8-16(9-12-28)15-5-2-1-3-6-15/h1-7,14,16H,8-13H2,(H3,22,23,24,25,26,27)" 6DY InChIKey InChI 1.03 WUOOFKSGLYZAKD-UHFFFAOYSA-N 6DY SMILES_CANONICAL CACTVS 3.385 "Nc1nc(NCCN2CCC(CC2)c3ccccc3)nc4nc(nn14)c5occc5" 6DY SMILES CACTVS 3.385 "Nc1nc(NCCN2CCC(CC2)c3ccccc3)nc4nc(nn14)c5occc5" 6DY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)C2CCN(CC2)CCNc3nc(n4c(n3)nc(n4)c5ccco5)N" 6DY SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)C2CCN(CC2)CCNc3nc(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 6DY "SYSTEMATIC NAME" ACDLabs 12.01 "2-(furan-2-yl)-N~5~-[2-(4-phenylpiperidin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine" 6DY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-(furan-2-yl)-~{N}5-[2-(4-phenylpiperidin-1-yl)ethyl]-[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 6DY "Create component" 2016-03-18 EBI 6DY "Initial release" 2016-06-29 RCSB #