data_D2H # _chem_comp.id D2H _chem_comp.name "5-[(1E,3R)-2-(2-methoxyphenyl)-3-methylpent-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 D2H _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 3NXY _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 D2H N1 N1 N 0 1 Y N N -3.579 17.728 22.130 -4.023 -1.617 -0.258 N1 D2H 1 D2H C2 C2 C 0 1 Y N N -3.062 18.970 21.934 -4.925 -0.661 -0.075 C2 D2H 2 D2H N3 N3 N 0 1 Y N N -2.711 19.774 22.970 -4.605 0.623 -0.052 N3 D2H 3 D2H C4 C4 C 0 1 Y N N -2.897 19.360 24.231 -3.343 1.012 -0.215 C4 D2H 4 D2H C5 C5 C 0 1 Y N N -3.444 18.080 24.452 -2.360 0.030 -0.410 C5 D2H 5 D2H C6 C6 C 0 1 Y N N -3.781 17.261 23.351 -2.738 -1.318 -0.428 C6 D2H 6 D2H CAA CAA C 0 1 N N N -0.855 17.474 29.060 1.027 0.032 2.735 CAA D2H 7 D2H CAB CAB C 0 1 N N N -4.556 12.098 24.990 2.835 -3.080 1.080 CAB D2H 8 D2H CAC CAC C 0 1 N N N -1.083 14.459 27.653 1.785 3.055 0.477 CAC D2H 9 D2H NAD NAD N 0 1 N N N -2.904 19.359 20.691 -6.251 -1.020 0.098 NAD D2H 10 D2H NAE NAE N 0 1 N N N -4.280 16.034 23.455 -1.798 -2.315 -0.618 NAE D2H 11 D2H CAF CAF C 0 1 N N N -4.028 16.744 26.483 0.247 0.187 -0.780 CAF D2H 12 D2H CAG CAG C 0 1 Y N N -6.290 12.956 28.753 5.222 -0.625 -1.150 CAG D2H 13 D2H CAH CAH C 0 1 Y N N -5.944 14.117 29.461 4.782 0.615 -1.577 CAH D2H 14 D2H CAI CAI C 0 1 Y N N -5.686 12.678 27.528 4.396 -1.439 -0.396 CAI D2H 15 D2H CAJ CAJ C 0 1 Y N N -5.000 14.997 28.945 3.514 1.053 -1.255 CAJ D2H 16 D2H CAK CAK C 0 1 Y N N -3.036 19.022 26.434 -1.408 2.077 -0.439 CAK D2H 17 D2H CAL CAL C 0 1 N N N -1.817 16.324 29.009 1.768 1.269 2.225 CAL D2H 18 D2H OAO OAO O 0 1 N N N -4.159 13.266 25.787 2.308 -1.814 0.678 OAO D2H 19 D2H OAP OAP O 0 1 Y N N -2.646 19.944 25.464 -2.731 2.208 -0.240 OAP D2H 20 D2H CAQ CAQ C 0 1 N N N -3.429 15.694 27.217 1.315 0.701 -0.146 CAQ D2H 21 D2H CAS CAS C 0 1 Y N N -3.484 17.897 25.838 -1.090 0.762 -0.556 CAS D2H 22 D2H CAU CAU C 0 1 Y N N -4.747 13.560 26.996 3.120 -1.016 -0.063 CAU D2H 23 D2H CAV CAV C 0 1 Y N N -4.369 14.738 27.716 2.670 0.241 -0.494 CAV D2H 24 D2H CAY CAY C 0 1 N N R -1.898 15.752 27.598 1.125 1.748 0.921 CAY D2H 25 D2H HAA HAA H 0 1 N N N -0.812 17.871 30.085 -0.018 0.284 2.917 HAA D2H 26 D2H HAAA HAAA H 0 0 N N N 0.145 17.129 28.758 1.086 -0.760 1.989 HAAA D2H 27 D2H HAAB HAAB H 0 0 N N N -1.193 18.265 28.374 1.485 -0.308 3.664 HAAB D2H 28 D2H HAB HAB H 0 1 N N N -3.957 12.061 24.068 3.094 -3.664 0.197 HAB D2H 29 D2H HABA HABA H 0 0 N N N -4.387 11.181 25.574 3.728 -2.926 1.687 HABA D2H 30 D2H HABB HABB H 0 0 N N N -5.622 12.176 24.731 2.087 -3.616 1.664 HABB D2H 31 D2H HAC HAC H 0 1 N N N -1.090 13.978 26.664 2.850 2.888 0.317 HAC D2H 32 D2H HACA HACA H 0 0 N N N -0.047 14.691 27.940 1.327 3.395 -0.452 HACA D2H 33 D2H HACB HACB H 0 0 N N N -1.526 13.778 28.395 1.648 3.812 1.249 HACB D2H 34 D2H HNAD HNAD H 0 0 N N N -3.208 18.634 20.073 -6.505 -1.956 0.085 HNAD D2H 35 D2H HNAA HNAA H 0 0 N N N -3.445 20.184 20.529 -6.925 -0.336 0.233 HNAA D2H 36 D2H HNAE HNAE H 0 0 N N N -4.425 15.654 22.541 -2.073 -3.245 -0.628 HNAE D2H 37 D2H HNAB HNAB H 0 0 N N N -3.639 15.455 23.959 -0.864 -2.083 -0.742 HNAB D2H 38 D2H HAF HAF H 0 1 N N N -5.101 16.658 26.393 0.370 -0.648 -1.455 HAF D2H 39 D2H HAG HAG H 0 1 N N N -7.026 12.277 29.158 6.214 -0.962 -1.411 HAG D2H 40 D2H HAH HAH H 0 1 N N N -6.413 14.328 30.411 5.434 1.244 -2.165 HAH D2H 41 D2H HAI HAI H 0 1 N N N -5.946 11.778 26.990 4.746 -2.406 -0.067 HAI D2H 42 D2H HAJ HAJ H 0 1 N N N -4.748 15.891 29.495 3.174 2.022 -1.589 HAJ D2H 43 D2H HAK HAK H 0 1 N N N -2.987 19.183 27.501 -0.704 2.894 -0.497 HAK D2H 44 D2H HAL HAL H 0 1 N N N -1.473 15.537 29.697 1.710 2.062 2.971 HAL D2H 45 D2H HALA HALA H 0 0 N N N -2.814 16.676 29.312 2.813 1.018 2.043 HALA D2H 46 D2H HAY HAY H 0 1 N N N -1.459 16.333 26.773 0.060 1.915 1.082 HAY D2H 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 D2H N1 C2 DOUB Y N 1 D2H N1 C6 SING Y N 2 D2H C2 N3 SING Y N 3 D2H C2 NAD SING N N 4 D2H N3 C4 DOUB Y N 5 D2H C4 C5 SING Y N 6 D2H C4 OAP SING Y N 7 D2H C5 C6 DOUB Y N 8 D2H C5 CAS SING Y N 9 D2H C6 NAE SING N N 10 D2H CAA CAL SING N N 11 D2H CAB OAO SING N N 12 D2H CAC CAY SING N N 13 D2H CAF CAQ DOUB N N 14 D2H CAF CAS SING N N 15 D2H CAG CAH DOUB Y N 16 D2H CAG CAI SING Y N 17 D2H CAH CAJ SING Y N 18 D2H CAI CAU DOUB Y N 19 D2H CAJ CAV DOUB Y N 20 D2H CAK OAP SING Y N 21 D2H CAK CAS DOUB Y N 22 D2H CAL CAY SING N N 23 D2H OAO CAU SING N N 24 D2H CAQ CAV SING N N 25 D2H CAQ CAY SING N N 26 D2H CAU CAV SING Y E 27 D2H CAA HAA SING N N 28 D2H CAA HAAA SING N N 29 D2H CAA HAAB SING N N 30 D2H CAB HAB SING N N 31 D2H CAB HABA SING N N 32 D2H CAB HABB SING N N 33 D2H CAC HAC SING N N 34 D2H CAC HACA SING N N 35 D2H CAC HACB SING N N 36 D2H NAD HNAD SING N N 37 D2H NAD HNAA SING N N 38 D2H NAE HNAE SING N N 39 D2H NAE HNAB SING N N 40 D2H CAF HAF SING N N 41 D2H CAG HAG SING N N 42 D2H CAH HAH SING N N 43 D2H CAI HAI SING N N 44 D2H CAJ HAJ SING N N 45 D2H CAK HAK SING N N 46 D2H CAL HAL SING N N 47 D2H CAL HALA SING N N 48 D2H CAY HAY 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 D2H SMILES ACDLabs 12.01 "n1c(c2c(nc1N)occ2\C=C(\c3ccccc3OC)C(C)CC)N" D2H SMILES_CANONICAL CACTVS 3.370 "CC[C@@H](C)C(=C/c1coc2nc(N)nc(N)c12)\c3ccccc3OC" D2H SMILES CACTVS 3.370 "CC[CH](C)C(=Cc1coc2nc(N)nc(N)c12)c3ccccc3OC" D2H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC[C@@H](C)/C(=C\c1coc2c1c(nc(n2)N)N)/c3ccccc3OC" D2H SMILES "OpenEye OEToolkits" 1.7.0 "CCC(C)C(=Cc1coc2c1c(nc(n2)N)N)c3ccccc3OC" D2H InChI InChI 1.03 "InChI=1S/C19H22N4O2/c1-4-11(2)14(13-7-5-6-8-15(13)24-3)9-12-10-25-18-16(12)17(20)22-19(21)23-18/h5-11H,4H2,1-3H3,(H4,20,21,22,23)/b14-9+/t11-/m1/s1" D2H InChIKey InChI 1.03 GGNUJBNONVTLHE-ZECSTPGPSA-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 D2H "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(1E,3R)-2-(2-methoxyphenyl)-3-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine" D2H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "5-[(E,3R)-2-(2-methoxyphenyl)-3-methyl-pent-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 D2H "Create component" 2010-07-19 RCSB D2H "Modify aromatic_flag" 2011-06-04 RCSB D2H "Modify descriptor" 2011-06-04 RCSB #