data_6DZ # _chem_comp.id 6DZ _chem_comp.name "2-(furan-2-yl)-N~5~-[2-(4-methylpiperazin-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 "C15 H21 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 343.387 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6DZ _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 5IU8 _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 6DZ N12 N1 N 0 1 Y N N -20.952 5.384 17.748 -3.605 1.085 -0.131 N12 6DZ 1 6DZ C13 C1 C 0 1 Y N N -19.845 5.010 18.438 -4.456 0.056 -0.032 C13 6DZ 2 6DZ C20 C2 C 0 1 Y N N -20.435 2.614 19.227 -6.644 1.298 -0.281 C20 6DZ 3 6DZ C21 C3 C 0 1 Y N N -19.697 1.539 19.709 -8.004 0.928 -0.288 C21 6DZ 4 6DZ C22 C4 C 0 1 Y N N -18.365 1.923 19.744 -8.051 -0.407 -0.111 C22 6DZ 5 6DZ C24 C5 C 0 1 N N N -19.565 13.052 15.637 5.038 -0.337 -0.858 C24 6DZ 6 6DZ C01 C6 C 0 1 N N N -18.907 16.389 14.750 8.690 -1.072 -0.300 C01 6DZ 7 6DZ N02 N2 N 0 1 N N N -19.055 15.133 14.566 7.452 -0.296 -0.452 N02 6DZ 8 6DZ C03 C7 C 0 1 N N N -20.108 14.920 13.738 7.254 0.610 0.688 C03 6DZ 9 6DZ C04 C8 C 0 1 N N N -20.479 13.454 13.631 6.000 1.455 0.454 C04 6DZ 10 6DZ N05 N3 N 0 1 N N N -20.661 12.908 14.855 4.841 0.569 0.282 N05 6DZ 11 6DZ C06 C9 C 0 1 N N N -20.988 11.675 14.751 3.603 1.345 0.130 C06 6DZ 12 6DZ C07 C10 C 0 1 N N N -21.679 11.205 16.015 2.398 0.404 0.203 C07 6DZ 13 6DZ N08 N4 N 0 1 N N N -22.014 9.827 15.916 1.164 1.178 0.051 N08 6DZ 14 6DZ C09 C11 C 0 1 Y N N -21.207 8.891 16.607 -0.059 0.540 0.085 C09 6DZ 15 6DZ N10 N5 N 0 1 Y N N -21.614 7.617 16.761 -1.166 1.251 -0.054 N10 6DZ 16 6DZ C11 C12 C 0 1 Y N N -20.806 6.726 17.438 -2.362 0.646 -0.023 C11 6DZ 17 6DZ N14 N6 N 0 1 Y N N -19.033 6.073 18.550 -3.773 -1.060 0.141 N14 6DZ 18 6DZ N15 N7 N 0 1 Y N N -19.646 7.130 17.927 -2.418 -0.712 0.151 N15 6DZ 19 6DZ C16 C13 C 0 1 Y N N -19.235 8.434 17.770 -1.260 -1.420 0.290 C16 6DZ 20 6DZ N17 N8 N 0 1 N N N -17.989 8.854 18.298 -1.296 -2.779 0.465 N17 6DZ 21 6DZ N18 N9 N 0 1 Y N N -20.022 9.298 17.111 -0.103 -0.784 0.255 N18 6DZ 22 6DZ C19 C14 C 0 1 Y N N -19.535 3.640 18.979 -5.929 0.155 -0.104 C19 6DZ 23 6DZ O23 O1 O 0 1 Y N N -18.298 3.197 19.296 -6.796 -0.870 0.003 O23 6DZ 24 6DZ C25 C15 C 0 1 N N N -19.164 14.509 15.765 6.292 -1.182 -0.624 C25 6DZ 25 6DZ H1 H1 H 0 1 N N N -21.504 2.644 19.075 -6.247 2.295 -0.399 H1 6DZ 26 6DZ H2 H2 H 0 1 N N N -20.090 0.577 20.003 -8.848 1.590 -0.412 H2 6DZ 27 6DZ H3 H3 H 0 1 N N N -17.533 1.316 20.069 -8.949 -1.005 -0.068 H3 6DZ 28 6DZ H4 H4 H 0 1 N N N -19.784 12.652 16.638 4.172 -0.991 -0.957 H4 6DZ 29 6DZ H5 H5 H 0 1 N N N -18.731 12.489 15.192 5.159 0.248 -1.771 H5 6DZ 30 6DZ H6 H6 H 0 1 N N N -18.053 16.564 15.421 8.847 -1.684 -1.188 H6 6DZ 31 6DZ H7 H7 H 0 1 N N N -18.721 16.881 13.784 9.532 -0.391 -0.174 H7 6DZ 32 6DZ H8 H8 H 0 1 N N N -19.820 16.803 15.203 8.609 -1.716 0.576 H8 6DZ 33 6DZ H10 H10 H 0 1 N N N -19.849 15.292 12.736 7.134 0.025 1.600 H10 6DZ 34 6DZ H11 H11 H 0 1 N N N -20.976 15.476 14.122 8.121 1.264 0.788 H11 6DZ 35 6DZ H12 H12 H 0 1 N N N -21.410 13.360 13.053 5.835 2.107 1.312 H12 6DZ 36 6DZ H13 H13 H 0 1 N N N -19.671 12.916 13.114 6.132 2.060 -0.443 H13 6DZ 37 6DZ H15 H15 H 0 1 N N N -21.670 11.551 13.897 3.536 2.084 0.928 H15 6DZ 38 6DZ H16 H16 H 0 1 N N N -20.083 11.072 14.587 3.609 1.853 -0.835 H16 6DZ 39 6DZ H17 H17 H 0 1 N N N -21.006 11.353 16.872 2.465 -0.334 -0.595 H17 6DZ 40 6DZ H18 H18 H 0 1 N N N -22.598 11.791 16.165 2.393 -0.103 1.168 H18 6DZ 41 6DZ H19 H19 H 0 1 N N N -22.948 9.723 16.259 1.206 2.139 -0.073 H19 6DZ 42 6DZ H20 H20 H 0 1 N N N -17.849 9.822 18.092 -2.148 -3.242 0.489 H20 6DZ 43 6DZ H21 H21 H 0 1 N N N -17.985 8.720 19.289 -0.470 -3.278 0.563 H21 6DZ 44 6DZ H22 H22 H 0 1 N N N -18.192 14.562 16.278 6.161 -1.787 0.273 H22 6DZ 45 6DZ H23 H23 H 0 1 N N N -19.924 15.031 16.365 6.457 -1.834 -1.482 H23 6DZ 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 6DZ C04 C03 SING N N 1 6DZ C04 N05 SING N N 2 6DZ C03 N02 SING N N 3 6DZ N02 C01 SING N N 4 6DZ N02 C25 SING N N 5 6DZ C06 N05 SING N N 6 6DZ C06 C07 SING N N 7 6DZ N05 C24 SING N N 8 6DZ C24 C25 SING N N 9 6DZ N08 C07 SING N N 10 6DZ N08 C09 SING N N 11 6DZ C09 N10 DOUB Y N 12 6DZ C09 N18 SING Y N 13 6DZ N10 C11 SING Y N 14 6DZ N18 C16 DOUB Y N 15 6DZ C11 N12 DOUB Y N 16 6DZ C11 N15 SING Y N 17 6DZ N12 C13 SING Y N 18 6DZ C16 N15 SING Y N 19 6DZ C16 N17 SING N N 20 6DZ N15 N14 SING Y N 21 6DZ C13 N14 DOUB Y N 22 6DZ C13 C19 SING N N 23 6DZ C19 C20 DOUB Y N 24 6DZ C19 O23 SING Y N 25 6DZ C20 C21 SING Y N 26 6DZ O23 C22 SING Y N 27 6DZ C21 C22 DOUB Y N 28 6DZ C20 H1 SING N N 29 6DZ C21 H2 SING N N 30 6DZ C22 H3 SING N N 31 6DZ C24 H4 SING N N 32 6DZ C24 H5 SING N N 33 6DZ C01 H6 SING N N 34 6DZ C01 H7 SING N N 35 6DZ C01 H8 SING N N 36 6DZ C03 H10 SING N N 37 6DZ C03 H11 SING N N 38 6DZ C04 H12 SING N N 39 6DZ C04 H13 SING N N 40 6DZ C06 H15 SING N N 41 6DZ C06 H16 SING N N 42 6DZ C07 H17 SING N N 43 6DZ C07 H18 SING N N 44 6DZ N08 H19 SING N N 45 6DZ N17 H20 SING N N 46 6DZ N17 H21 SING N N 47 6DZ C25 H22 SING N N 48 6DZ C25 H23 SING N N 49 # 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 6DZ SMILES ACDLabs 12.01 "n1c(nn3c1nc(NCCN2CCN(C)CC2)nc3N)c4ccco4" 6DZ InChI InChI 1.03 "InChI=1S/C15H21N9O/c1-22-6-8-23(9-7-22)5-4-17-14-19-13(16)24-15(20-14)18-12(21-24)11-3-2-10-25-11/h2-3,10H,4-9H2,1H3,(H3,16,17,18,19,20,21)" 6DZ InChIKey InChI 1.03 NLHRMBTYEDTOKC-UHFFFAOYSA-N 6DZ SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CCNc2nc(N)n3nc(nc3n2)c4occc4)CC1" 6DZ SMILES CACTVS 3.385 "CN1CCN(CCNc2nc(N)n3nc(nc3n2)c4occc4)CC1" 6DZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CN1CCN(CC1)CCNc2nc(n3c(n2)nc(n3)c4ccco4)N" 6DZ SMILES "OpenEye OEToolkits" 2.0.4 "CN1CCN(CC1)CCNc2nc(n3c(n2)nc(n3)c4ccco4)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 6DZ "SYSTEMATIC NAME" ACDLabs 12.01 "2-(furan-2-yl)-N~5~-[2-(4-methylpiperazin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine" 6DZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-(furan-2-yl)-~{N}5-[2-(4-methylpiperazin-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 6DZ "Create component" 2016-03-18 EBI 6DZ "Initial release" 2016-06-29 RCSB #