data_D2D # _chem_comp.id D2D _chem_comp.name "5-[(1E)-2-(2-methoxyphenyl)-4-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 D2D _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 3NXR _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 D2D N1 N1 N 0 1 Y N N -1.584 -2.300 4.931 -4.378 1.644 -0.017 N1 D2D 1 D2D C2 C2 C 0 1 Y N N -2.654 -2.596 5.717 -5.149 0.567 -0.096 C2 D2D 2 D2D N3 N3 N 0 1 Y N N -3.907 -2.318 5.284 -4.655 -0.660 -0.130 N3 D2D 3 D2D C4 C4 C 0 1 Y N N -4.074 -1.745 4.071 -3.341 -0.865 -0.086 C4 D2D 4 D2D C5 C5 C 0 1 Y N N -3.015 -1.423 3.219 -2.492 0.249 -0.003 C5 D2D 5 D2D C6 C6 C 0 1 Y N N -1.718 -1.725 3.705 -3.053 1.531 0.031 C6 D2D 6 D2D CAA CAA C 0 1 N N N -6.365 2.489 0.026 1.366 -3.939 0.544 CAA D2D 7 D2D CAB CAB C 0 1 N N N 1.242 -0.194 0.368 3.539 0.498 -2.928 CAB D2D 8 D2D NAC NAC N 0 1 N N N -2.480 -3.180 6.969 -6.523 0.734 -0.144 NAC D2D 9 D2D NAD NAD N 0 1 N N N -0.537 -1.474 3.020 -2.250 2.654 0.113 NAD D2D 10 D2D CAE CAE C 0 1 N N N -2.776 -0.370 0.934 0.134 0.466 0.112 CAE D2D 11 D2D CAF CAF C 0 1 Y N N -0.150 1.661 -3.221 4.925 1.994 0.613 CAF D2D 12 D2D CAG CAG C 0 1 Y N N -1.487 2.039 -3.278 4.222 1.825 1.792 CAG D2D 13 D2D CAH CAH C 0 1 Y N N 0.311 0.970 -2.099 4.436 1.479 -0.574 CAH D2D 14 D2D CAI CAI C 0 1 Y N N -2.352 1.669 -2.241 3.025 1.140 1.796 CAI D2D 15 D2D CAJ CAJ C 0 1 Y N N -4.928 -0.851 2.321 -1.263 -1.645 -0.037 CAJ D2D 16 D2D CAK CAK C 0 1 N N N -4.834 2.252 0.171 1.625 -2.509 0.067 CAK D2D 17 D2D CAL CAL C 0 1 N N N -4.426 0.842 -0.392 1.176 -1.521 1.145 CAL D2D 18 D2D OAO OAO O 0 1 N N N -0.027 0.089 0.018 2.754 0.282 -1.753 OAO D2D 19 D2D OAP OAP O 0 1 Y N N -5.238 -1.394 3.515 -2.568 -1.964 -0.103 OAP D2D 20 D2D CAQ CAQ C 0 1 N N N -3.020 0.426 -0.156 1.242 -0.118 0.601 CAQ D2D 21 D2D CAS CAS C 0 1 Y N N -3.542 -0.836 2.045 -1.123 -0.295 0.028 CAS D2D 22 D2D CAU CAU C 0 1 Y N N -0.558 0.613 -1.026 3.236 0.789 -0.588 CAU D2D 23 D2D CAV CAV C 0 1 Y N N -1.983 0.871 -1.103 2.520 0.614 0.605 CAV D2D 24 D2D HAA HAA H 0 1 N N N -6.623 3.480 0.427 0.301 -4.071 0.736 HAA D2D 25 D2D HAAA HAAA H 0 0 N N N -6.645 2.439 -1.037 1.687 -4.642 -0.224 HAAA D2D 26 D2D HAAB HAAB H 0 0 N N N -6.910 1.715 0.585 1.926 -4.123 1.461 HAAB D2D 27 D2D HAB HAB H 0 1 N N N 1.254 -0.648 1.370 4.522 0.047 -2.797 HAB D2D 28 D2D HABA HABA H 0 0 N N N 1.674 -0.898 -0.358 3.042 0.044 -3.785 HABA D2D 29 D2D HABB HABB H 0 0 N N N 1.835 0.733 0.378 3.650 1.569 -3.098 HABB D2D 30 D2D HNAC HNAC H 0 0 N N N -1.504 -3.317 7.141 -6.904 1.625 -0.120 HNAC D2D 31 D2D HNAA HNAA H 0 0 N N N -2.861 -2.580 7.672 -7.103 -0.041 -0.202 HNAA D2D 32 D2D HNAD HNAD H 0 0 N N N 0.240 -1.774 3.573 -2.651 3.536 0.135 HNAD D2D 33 D2D HNAB HNAB H 0 0 N N N -0.542 -1.974 2.154 -1.285 2.558 0.148 HNAB D2D 34 D2D HAE HAE H 0 1 N N N -1.759 -0.732 0.958 0.167 1.493 -0.220 HAE D2D 35 D2D HAF HAF H 0 1 N N N 0.522 1.898 -4.033 5.860 2.536 0.618 HAF D2D 36 D2D HAG HAG H 0 1 N N N -1.855 2.613 -4.115 4.613 2.230 2.714 HAG D2D 37 D2D HAH HAH H 0 1 N N N 1.355 0.698 -2.042 4.990 1.615 -1.491 HAH D2D 38 D2D HAI HAI H 0 1 N N N -3.375 2.009 -2.300 2.479 1.009 2.719 HAI D2D 39 D2D HAJ HAJ H 0 1 N N N -5.670 -0.463 1.639 -0.449 -2.354 -0.035 HAJ D2D 40 D2D C19 C19 C 0 1 N N N -4.385 2.544 1.633 3.120 -2.324 -0.203 C19 D2D 41 D2D HAK HAK H 0 1 N N N -4.276 2.965 -0.453 1.065 -2.325 -0.850 HAK D2D 42 D2D HAL HAL H 0 1 N N N -5.074 0.096 0.092 0.152 -1.748 1.442 HAL D2D 43 D2D HALA HALA H 0 0 N N N -4.582 0.866 -1.481 1.832 -1.606 2.012 HALA D2D 44 D2D H20 H20 H 0 1 N N N -3.302 2.374 1.725 3.680 -2.507 0.714 H20 D2D 45 D2D H21 H21 H 0 1 N N N -4.614 3.590 1.885 3.440 -3.027 -0.972 H21 D2D 46 D2D H22 H22 H 0 1 N N N -4.921 1.875 2.322 3.304 -1.305 -0.544 H22 D2D 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 D2D N1 C2 DOUB Y N 1 D2D N1 C6 SING Y N 2 D2D C2 N3 SING Y N 3 D2D C2 NAC SING N N 4 D2D N3 C4 DOUB Y N 5 D2D C4 C5 SING Y N 6 D2D C4 OAP SING Y N 7 D2D C5 C6 DOUB Y N 8 D2D C5 CAS SING Y N 9 D2D C6 NAD SING N N 10 D2D CAA CAK SING N N 11 D2D CAA HAA SING N N 12 D2D CAA HAAA SING N N 13 D2D CAA HAAB SING N N 14 D2D CAB OAO SING N N 15 D2D CAB HAB SING N N 16 D2D CAB HABA SING N N 17 D2D CAB HABB SING N N 18 D2D NAC HNAC SING N N 19 D2D NAC HNAA SING N N 20 D2D NAD HNAD SING N N 21 D2D NAD HNAB SING N N 22 D2D CAE CAQ DOUB N E 23 D2D CAE CAS SING N N 24 D2D CAE HAE SING N N 25 D2D CAF CAG DOUB Y N 26 D2D CAF CAH SING Y N 27 D2D CAF HAF SING N N 28 D2D CAG CAI SING Y N 29 D2D CAG HAG SING N N 30 D2D CAH CAU DOUB Y N 31 D2D CAH HAH SING N N 32 D2D CAI CAV DOUB Y N 33 D2D CAI HAI SING N N 34 D2D CAJ OAP SING Y N 35 D2D CAJ CAS DOUB Y N 36 D2D CAJ HAJ SING N N 37 D2D CAK CAL SING N N 38 D2D CAK C19 SING N N 39 D2D CAK HAK SING N N 40 D2D CAL CAQ SING N N 41 D2D CAL HAL SING N N 42 D2D CAL HALA SING N N 43 D2D OAO CAU SING N N 44 D2D CAQ CAV SING N N 45 D2D CAU CAV SING Y N 46 D2D C19 H20 SING N N 47 D2D C19 H21 SING N N 48 D2D C19 H22 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 D2D SMILES ACDLabs 12.01 "n1c(c2c(nc1N)occ2\C=C(\c3ccccc3OC)CC(C)C)N" D2D SMILES_CANONICAL CACTVS 3.370 "COc1ccccc1C(/CC(C)C)=C/c2coc3nc(N)nc(N)c23" D2D SMILES CACTVS 3.370 "COc1ccccc1C(CC(C)C)=Cc2coc3nc(N)nc(N)c23" D2D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)C/C(=C\c1coc2c1c(nc(n2)N)N)/c3ccccc3OC" D2D SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)CC(=Cc1coc2c1c(nc(n2)N)N)c3ccccc3OC" D2D InChI InChI 1.03 "InChI=1S/C19H22N4O2/c1-11(2)8-12(14-6-4-5-7-15(14)24-3)9-13-10-25-18-16(13)17(20)22-19(21)23-18/h4-7,9-11H,8H2,1-3H3,(H4,20,21,22,23)/b12-9+" D2D InChIKey InChI 1.03 GSEWOBPWXZKJLQ-FMIVXFBMSA-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 D2D "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(1E)-2-(2-methoxyphenyl)-4-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine" D2D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "5-[(E)-2-(2-methoxyphenyl)-4-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 D2D "Create component" 2010-07-19 RCSB D2D "Modify descriptor" 2011-06-04 RCSB #