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 
# 
