data_D2F # _chem_comp.id D2F _chem_comp.name "5-[(1E)-2-(2-methoxyphenyl)hex-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-19 _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 338.404 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D2F _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 3NXV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 D2F N1 N1 N 0 1 Y N N -3.618 17.640 -3.799 -4.363 -1.676 0.060 N1 D2F 1 D2F C2 C2 C 0 1 Y N N -3.042 18.857 -4.000 -5.108 -0.581 0.129 C2 D2F 2 D2F N3 N3 N 0 1 Y N N -2.746 19.678 -2.964 -4.587 0.635 0.122 N3 D2F 3 D2F C4 C4 C 0 1 Y N N -2.953 19.291 -1.698 -3.270 0.810 0.043 C4 D2F 4 D2F C5 C5 C 0 1 Y N N -3.524 18.046 -1.435 -2.448 -0.325 -0.031 C5 D2F 5 D2F C6 C6 C 0 1 Y N N -3.863 17.222 -2.544 -3.038 -1.594 -0.020 C6 D2F 6 D2F CAA CAA C 0 1 N N N -0.371 17.273 3.936 2.061 4.773 0.386 CAA D2F 7 D2F CAB CAB C 0 1 N N N -4.365 12.189 -0.977 3.460 -0.626 2.964 CAB D2F 8 D2F NAC NAC N 0 1 N N N -2.807 19.240 -5.257 -6.484 -0.715 0.212 NAC D2F 9 D2F NAD NAD N 0 1 N N N -4.413 16.001 -2.387 -2.261 -2.736 -0.092 NAD D2F 10 D2F CAE CAE C 0 1 N N N -4.179 16.813 0.688 0.169 -0.604 -0.199 CAE D2F 11 D2F CAF CAF C 0 1 Y N N -5.349 12.401 2.965 4.964 -2.173 -0.507 CAF D2F 12 D2F CAG CAG C 0 1 Y N N -5.016 13.520 3.719 4.306 -2.012 -1.713 CAG D2F 13 D2F CAH CAH C 0 1 Y N N -5.042 12.376 1.611 4.435 -1.640 0.655 CAH D2F 14 D2F CAI CAI C 0 1 Y N N -4.395 14.625 3.138 3.115 -1.318 -1.769 CAI D2F 15 D2F CAJ CAJ C 0 1 Y N N -3.144 19.034 0.525 -1.177 1.541 -0.073 CAJ D2F 16 D2F CAK CAK C 0 1 N N N -1.389 16.993 2.863 1.595 3.782 -0.683 CAK D2F 17 D2F CAL CAL C 0 1 N N N -1.070 15.701 2.099 1.730 2.355 -0.148 CAL D2F 18 D2F CAM CAM C 0 1 N N N -1.918 15.656 0.824 1.264 1.364 -1.216 CAM D2F 19 D2F OAP OAP O 0 1 N N N -4.108 13.450 -0.296 2.721 -0.418 1.759 OAP D2F 20 D2F OAQ OAQ O 0 1 Y N N -2.711 19.886 -0.521 -2.472 1.891 0.015 OAQ D2F 21 D2F CAR CAR C 0 1 N N N -3.432 15.722 1.153 1.298 -0.034 -0.654 CAR D2F 22 D2F CAT CAT C 0 1 Y N N -3.629 17.931 -0.044 -1.069 0.187 -0.107 CAT D2F 23 D2F CAV CAV C 0 1 Y N N -4.419 13.479 1.026 3.241 -0.941 0.618 CAV D2F 24 D2F CAW CAW C 0 1 Y N N -4.090 14.626 1.782 2.570 -0.775 -0.602 CAW D2F 25 D2F HAA HAA H 0 1 N N N -0.635 18.204 4.458 3.103 4.576 0.635 HAA D2F 26 D2F HAAA HAAA H 0 0 N N N -0.358 16.441 4.655 1.965 5.790 0.004 HAAA D2F 27 D2F HAAB HAAB H 0 0 N N N 0.624 17.379 3.479 1.446 4.661 1.279 HAAB D2F 28 D2F HAB HAB H 0 1 N N N -4.078 12.278 -2.035 2.936 -0.159 3.797 HAB D2F 29 D2F HABA HABA H 0 0 N N N -3.775 11.390 -0.504 3.557 -1.696 3.150 HABA D2F 30 D2F HABB HABB H 0 0 N N N -5.435 11.946 -0.906 4.451 -0.184 2.864 HABB D2F 31 D2F HNAC HNAC H 0 0 N N N -3.112 18.525 -5.886 -6.885 -1.598 0.219 HNAC D2F 32 D2F HNAA HNAA H 0 0 N N N -3.306 20.086 -5.446 -7.046 0.074 0.264 HNAA D2F 33 D2F HNAD HNAD H 0 0 N N N -4.557 15.582 -3.283 -2.682 -3.610 -0.083 HNAD D2F 34 D2F HNAB HNAB H 0 0 N N N -3.800 15.426 -1.845 -1.296 -2.664 -0.150 HNAB D2F 35 D2F HAE HAE H 0 1 N N N -5.240 16.818 0.891 0.170 -1.642 0.098 HAE D2F 36 D2F HAF HAF H 0 1 N N N -5.842 11.559 3.428 5.894 -2.721 -0.471 HAF D2F 37 D2F HAG HAG H 0 1 N N N -5.243 13.534 4.775 4.727 -2.431 -2.615 HAG D2F 38 D2F HAH HAH H 0 1 N N N -5.284 11.509 1.015 4.955 -1.771 1.593 HAH D2F 39 D2F HAI HAI H 0 1 N N N -4.150 15.484 3.745 2.604 -1.194 -2.712 HAI D2F 40 D2F HAJ HAJ H 0 1 N N N -3.091 19.240 1.584 -0.347 2.231 -0.110 HAJ D2F 41 D2F HAK HAK H 0 1 N N N -2.378 16.890 3.333 0.552 3.980 -0.932 HAK D2F 42 D2F HAKA HAKA H 0 0 N N N -1.392 17.832 2.152 2.210 3.895 -1.576 HAKA D2F 43 D2F HAL HAL H 0 1 N N N -0.002 15.682 1.834 2.772 2.157 0.101 HAL D2F 44 D2F HALA HALA H 0 0 N N N -1.304 14.831 2.730 1.115 2.242 0.745 HALA D2F 45 D2F HAM HAM H 0 1 N N N -1.654 16.515 0.190 0.245 1.608 -1.519 HAM D2F 46 D2F HAMA HAMA H 0 0 N N N -1.710 14.716 0.291 1.924 1.424 -2.081 HAMA D2F 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 D2F N1 C2 DOUB Y N 1 D2F N1 C6 SING Y N 2 D2F C2 N3 SING Y N 3 D2F C2 NAC SING N N 4 D2F N3 C4 DOUB Y N 5 D2F C4 C5 SING Y N 6 D2F C4 OAQ SING Y N 7 D2F C5 C6 DOUB Y N 8 D2F C5 CAT SING Y N 9 D2F C6 NAD SING N N 10 D2F CAA CAK SING N N 11 D2F CAB OAP SING N N 12 D2F CAE CAR DOUB N N 13 D2F CAE CAT SING N N 14 D2F CAF CAG DOUB Y N 15 D2F CAF CAH SING Y N 16 D2F CAG CAI SING Y N 17 D2F CAH CAV DOUB Y N 18 D2F CAI CAW DOUB Y N 19 D2F CAJ OAQ SING Y N 20 D2F CAJ CAT DOUB Y N 21 D2F CAK CAL SING N N 22 D2F CAL CAM SING N E 23 D2F CAM CAR SING N N 24 D2F OAP CAV SING N N 25 D2F CAR CAW SING N N 26 D2F CAV CAW SING Y N 27 D2F CAA HAA SING N N 28 D2F CAA HAAA SING N N 29 D2F CAA HAAB SING N N 30 D2F CAB HAB SING N N 31 D2F CAB HABA SING N N 32 D2F CAB HABB SING N N 33 D2F NAC HNAC SING N N 34 D2F NAC HNAA SING N N 35 D2F NAD HNAD SING N N 36 D2F NAD HNAB SING N N 37 D2F CAE HAE SING N N 38 D2F CAF HAF SING N N 39 D2F CAG HAG SING N N 40 D2F CAH HAH SING N N 41 D2F CAI HAI SING N N 42 D2F CAJ HAJ SING N N 43 D2F CAK HAK SING N N 44 D2F CAK HAKA SING N N 45 D2F CAL HAL SING N N 46 D2F CAL HALA SING N N 47 D2F CAM HAM SING N N 48 D2F CAM HAMA 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 D2F SMILES ACDLabs 12.01 "n1c(c2c(nc1N)occ2\C=C(\c3ccccc3OC)CCCC)N" D2F SMILES_CANONICAL CACTVS 3.370 "CCCC\C(=C/c1coc2nc(N)nc(N)c12)c3ccccc3OC" D2F SMILES CACTVS 3.370 "CCCCC(=Cc1coc2nc(N)nc(N)c12)c3ccccc3OC" D2F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCC/C(=C\c1coc2c1c(nc(n2)N)N)/c3ccccc3OC" D2F SMILES "OpenEye OEToolkits" 1.7.0 "CCCCC(=Cc1coc2c1c(nc(n2)N)N)c3ccccc3OC" D2F InChI InChI 1.03 "InChI=1S/C19H22N4O2/c1-3-4-7-12(14-8-5-6-9-15(14)24-2)10-13-11-25-18-16(13)17(20)22-19(21)23-18/h5-6,8-11H,3-4,7H2,1-2H3,(H4,20,21,22,23)/b12-10+" D2F InChIKey InChI 1.03 OJEFVGFDNJBOHB-ZRDIBKRKSA-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 D2F "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(1E)-2-(2-methoxyphenyl)hex-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine" D2F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "5-[(E)-2-(2-methoxyphenyl)hex-1-enyl]furo[2,3-d]pyrimidine-2,4-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 D2F "Create component" 2010-07-19 RCSB D2F "Modify aromatic_flag" 2011-06-04 RCSB D2F "Modify descriptor" 2011-06-04 RCSB #