data_Z64 # _chem_comp.id Z64 _chem_comp.name "N-[4-(5-furan-2-yl-3-methyl-1H-pyrazol-4-yl)butyl]-N-methyl-7H-purin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 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 2009-06-25 _chem_comp.pdbx_modified_date 2011-06-04 _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 351.406 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z64 _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 3HZ5 _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 Z64 C1 C1 C 0 1 Y N N 0.514 10.071 25.720 -3.525 -0.179 0.190 C1 Z64 1 Z64 C3 C3 C 0 1 Y N N -0.927 9.849 27.570 -4.440 -0.911 2.180 C3 Z64 2 Z64 C5 C5 C 0 1 Y N N -1.732 10.904 25.650 -5.902 -0.139 0.576 C5 Z64 3 Z64 C6 C6 C 0 1 Y N N -0.508 10.715 25.025 -4.810 0.114 -0.270 C6 Z64 4 Z64 N2 N2 N 0 1 Y N N 0.264 9.644 26.973 -3.388 -0.687 1.413 N2 Z64 5 Z64 C8 C8 C 0 1 Y N N -1.854 11.759 23.644 -6.681 0.679 -1.275 C8 Z64 6 Z64 C11 C11 C 0 1 N N N 2.808 9.139 25.959 -2.362 1.448 -1.049 C11 Z64 7 Z64 C12 C12 C 0 1 N N N 2.101 10.165 23.774 -1.179 -0.335 0.083 C12 Z64 8 Z64 C13 C13 C 0 1 N N N 2.552 11.647 23.745 -0.012 -0.309 -0.905 C13 Z64 9 Z64 C14 C14 C 0 1 N N N 3.832 11.917 24.560 1.277 -0.708 -0.183 C14 Z64 10 Z64 C15 C15 C 0 1 N N N 4.451 13.252 24.112 2.444 -0.681 -1.172 C15 Z64 11 Z64 N10 N10 N 0 1 N N N 1.775 9.819 25.158 -2.417 0.047 -0.610 N10 Z64 12 Z64 N4 N4 N 0 1 Y N N -1.924 10.467 26.925 -5.668 -0.651 1.789 N4 Z64 13 Z64 N9 N9 N 0 1 Y N N -2.541 11.535 24.781 -7.009 0.227 -0.096 N9 Z64 14 Z64 N7 N7 N 0 1 Y N N -0.598 11.261 23.787 -5.339 0.631 -1.433 N7 Z64 15 Z64 C16 C16 C 0 1 Y N N 5.817 13.474 24.713 3.714 -1.074 -0.460 C16 Z64 16 Z64 C20 C20 C 0 1 Y N N 6.213 14.464 25.717 4.216 -2.368 -0.327 C20 Z64 17 Z64 C21 C21 C 0 1 N N N 5.325 15.515 26.337 3.576 -3.618 -0.874 C21 Z64 18 Z64 C17 C17 C 0 1 Y N N 7.096 12.765 24.518 4.591 -0.217 0.171 C17 Z64 19 Z64 N18 N18 N 0 1 Y N N 8.096 13.244 25.238 5.601 -0.982 0.680 N18 Z64 20 Z64 N19 N19 N 0 1 Y N N 7.527 14.289 25.978 5.334 -2.317 0.350 N19 Z64 21 Z64 C22 C22 C 0 1 Y N N 7.300 11.634 23.587 4.464 1.246 0.276 C22 Z64 22 Z64 O23 O23 O 0 1 Y N N 6.477 11.394 22.542 4.128 2.085 -0.724 O23 Z64 23 Z64 C24 C24 C 0 1 Y N N 7.099 10.210 21.923 4.109 3.346 -0.261 C24 Z64 24 Z64 C25 C25 C 0 1 Y N N 8.237 9.890 22.648 4.433 3.331 1.047 C25 Z64 25 Z64 C26 C26 C 0 1 Y N N 8.385 10.784 23.701 4.657 1.987 1.403 C26 Z64 26 Z64 H3 H3 H 0 1 N N N -1.079 9.510 28.584 -4.286 -1.324 3.165 H3 Z64 27 Z64 H8 H8 H 0 1 N N N -2.238 12.253 22.764 -7.379 1.038 -2.016 H8 Z64 28 Z64 H11 H11 H 0 1 N N N 3.701 8.970 25.339 -2.303 2.100 -0.177 H11 Z64 29 Z64 H11A H11A H 0 0 N N N 3.075 9.767 26.822 -1.483 1.599 -1.675 H11A Z64 30 Z64 H11B H11B H 0 0 N N N 2.420 8.173 26.314 -3.260 1.685 -1.620 H11B Z64 31 Z64 H12 H12 H 0 1 N N N 1.216 10.029 23.134 -1.288 -1.340 0.491 H12 Z64 32 Z64 H12A H12A H 0 0 N N N 2.904 9.514 23.397 -0.985 0.367 0.894 H12A Z64 33 Z64 H13 H13 H 0 1 N N N 2.747 11.925 22.699 -0.206 -1.011 -1.716 H13 Z64 34 Z64 H13A H13A H 0 0 N N N 1.746 12.242 24.199 0.096 0.696 -1.313 H13A Z64 35 Z64 H14 H14 H 0 1 N N N 3.582 11.969 25.630 1.471 -0.005 0.628 H14 Z64 36 Z64 H14A H14A H 0 0 N N N 4.553 11.103 24.392 1.169 -1.713 0.225 H14A Z64 37 Z64 H15 H15 H 0 1 N N N 4.547 13.244 23.016 2.250 -1.383 -1.982 H15 Z64 38 Z64 H15A H15A H 0 0 N N N 3.793 14.064 24.454 2.552 0.324 -1.579 H15A Z64 39 Z64 HN7 HN7 H 0 1 N N N 0.130 11.292 23.102 -4.842 0.910 -2.218 HN7 Z64 40 Z64 H21 H21 H 0 1 N N N 5.109 15.244 27.381 3.948 -3.806 -1.881 H21 Z64 41 Z64 H21A H21A H 0 0 N N N 5.836 16.489 26.309 3.825 -4.464 -0.232 H21A Z64 42 Z64 H21B H21B H 0 0 N N N 4.383 15.578 25.772 2.494 -3.490 -0.904 H21B Z64 43 Z64 HN18 HN18 H 0 0 N N N 9.046 12.931 25.251 6.368 -0.659 1.179 HN18 Z64 44 Z64 H24 H24 H 0 1 N N N 6.732 9.683 21.055 3.873 4.226 -0.841 H24 Z64 45 Z64 H25 H25 H 0 1 N N N 8.906 9.071 22.428 4.504 4.188 1.701 H25 Z64 46 Z64 H26 H26 H 0 1 N N N 9.170 10.809 24.442 4.932 1.615 2.379 H26 Z64 47 # 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 Z64 C1 C6 DOUB Y N 1 Z64 C1 N2 SING Y N 2 Z64 C1 N10 SING N N 3 Z64 C3 N2 DOUB Y N 4 Z64 C3 N4 SING Y N 5 Z64 C5 C6 SING Y N 6 Z64 C5 N4 DOUB Y N 7 Z64 C5 N9 SING Y N 8 Z64 C6 N7 SING Y N 9 Z64 C8 N9 DOUB Y N 10 Z64 C8 N7 SING Y N 11 Z64 C11 N10 SING N N 12 Z64 C12 C13 SING N N 13 Z64 C12 N10 SING N N 14 Z64 C13 C14 SING N N 15 Z64 C14 C15 SING N N 16 Z64 C15 C16 SING N N 17 Z64 C16 C20 SING Y N 18 Z64 C16 C17 DOUB Y N 19 Z64 C20 C21 SING N N 20 Z64 C20 N19 DOUB Y N 21 Z64 C17 N18 SING Y N 22 Z64 C17 C22 SING Y N 23 Z64 N18 N19 SING Y N 24 Z64 C22 O23 SING Y N 25 Z64 C22 C26 DOUB Y N 26 Z64 O23 C24 SING Y N 27 Z64 C24 C25 DOUB Y N 28 Z64 C25 C26 SING Y N 29 Z64 C3 H3 SING N N 30 Z64 C8 H8 SING N N 31 Z64 C11 H11 SING N N 32 Z64 C11 H11A SING N N 33 Z64 C11 H11B SING N N 34 Z64 C12 H12 SING N N 35 Z64 C12 H12A SING N N 36 Z64 C13 H13 SING N N 37 Z64 C13 H13A SING N N 38 Z64 C14 H14 SING N N 39 Z64 C14 H14A SING N N 40 Z64 C15 H15 SING N N 41 Z64 C15 H15A SING N N 42 Z64 N7 HN7 SING N N 43 Z64 C21 H21 SING N N 44 Z64 C21 H21A SING N N 45 Z64 C21 H21B SING N N 46 Z64 N18 HN18 SING N N 47 Z64 C24 H24 SING N N 48 Z64 C25 H25 SING N N 49 Z64 C26 H26 SING N N 50 # 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 Z64 SMILES ACDLabs 10.04 "n1c(c(c(n1)c2occc2)CCCCN(c4ncnc3ncnc34)C)C" Z64 SMILES_CANONICAL CACTVS 3.341 "CN(CCCCc1c(C)n[nH]c1c2occc2)c3ncnc4nc[nH]c34" Z64 SMILES CACTVS 3.341 "CN(CCCCc1c(C)n[nH]c1c2occc2)c3ncnc4nc[nH]c34" Z64 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c([nH]n1)c2ccco2)CCCCN(C)c3c4c(nc[nH]4)ncn3" Z64 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c([nH]n1)c2ccco2)CCCCN(C)c3c4c(nc[nH]4)ncn3" Z64 InChI InChI 1.03 "InChI=1S/C18H21N7O/c1-12-13(15(24-23-12)14-7-5-9-26-14)6-3-4-8-25(2)18-16-17(20-10-19-16)21-11-22-18/h5,7,9-11H,3-4,6,8H2,1-2H3,(H,23,24)(H,19,20,21,22)" Z64 InChIKey InChI 1.03 PBUASXAIYKZEKU-UHFFFAOYSA-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 Z64 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[4-(5-furan-2-yl-3-methyl-1H-pyrazol-4-yl)butyl]-N-methyl-7H-purin-6-amine" Z64 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[4-[3-(furan-2-yl)-5-methyl-2H-pyrazol-4-yl]butyl]-N-methyl-7H-purin-6-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Z64 "Create component" 2009-06-25 PDBJ Z64 "Modify aromatic_flag" 2011-06-04 RCSB Z64 "Modify descriptor" 2011-06-04 RCSB #