data_DEA
# 
_chem_comp.id                                    DEA 
_chem_comp.name                                  D-ERITADENINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-10-12 
_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                        253.215 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DEA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1K0U 
_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 
DEA N9     N9   N 0 1 Y N N 10.158 35.852 2.787  -0.955 -0.403 0.600  N9     DEA 1  
DEA C8     C8   C 0 1 Y N N 10.573 37.158 2.891  -2.023 0.294  1.081  C8     DEA 2  
DEA N7     N7   N 0 1 Y N N 9.951  37.995 2.080  -1.791 0.676  2.303  N7     DEA 3  
DEA C5     C5   C 0 1 Y N N 9.053  37.189 1.388  -0.564 0.245  2.685  C5     DEA 4  
DEA C6     C6   C 0 1 Y N N 8.084  37.452 0.371  0.203  0.362  3.856  C6     DEA 5  
DEA N6     N6   N 0 1 N N N 7.830  38.648 -0.159 -0.286 1.039  4.959  N6     DEA 6  
DEA N1     N1   N 0 1 Y N N 7.348  36.386 -0.091 1.409  -0.195 3.880  N1     DEA 7  
DEA C2     C2   C 0 1 Y N N 7.572  35.136 0.423  1.884  -0.842 2.832  C2     DEA 8  
DEA N3     N3   N 0 1 Y N N 8.460  34.776 1.375  1.203  -0.972 1.713  N3     DEA 9  
DEA C4     C4   C 0 1 Y N N 9.175  35.848 1.821  -0.011 -0.447 1.595  C4     DEA 10 
DEA "C1'"  C1*  C 0 1 N N N 10.655 34.691 3.543  -0.837 -0.996 -0.733 "C1'"  DEA 11 
DEA "C2'"  C2*  C 0 1 N N R 11.292 33.632 2.624  -0.218 0.023  -1.691 "C2'"  DEA 12 
DEA "O2'"  O2*  O 0 1 N N N 12.393 34.215 1.943  1.077  0.395  -1.219 "O2'"  DEA 13 
DEA "C3'"  C3*  C 0 1 N N R 11.808 32.414 3.416  -0.095 -0.596 -3.085 "C3'"  DEA 14 
DEA "O3'"  O3*  O 0 1 N N N 10.748 31.779 4.118  -1.391 -0.968 -3.557 "O3'"  DEA 15 
DEA "C4'"  C4*  C 0 1 N N N 12.474 31.355 2.521  0.514  0.407  -4.029 "C4'"  DEA 16 
DEA O      O    O 0 1 N N N 13.387 30.664 3.043  -0.098 0.767  -5.006 O      DEA 17 
DEA OXT    OXT  O 0 1 N N N 12.077 31.256 1.339  1.737  0.902  -3.784 OXT    DEA 18 
DEA H8     H8   H 0 1 N N N 11.356 37.512 3.582  -2.929 0.499  0.530  H8     DEA 19 
DEA HN61   1HN6 H 0 0 N N N 7.138  38.835 -0.884 0.252  1.109  5.763  HN61   DEA 20 
DEA HN62   2HN6 H 0 0 N N N 8.719  39.010 -0.502 -1.166 1.445  4.928  HN62   DEA 21 
DEA H2     H2   H 0 1 N N N 6.958  34.313 0.018  2.869  -1.281 2.894  H2     DEA 22 
DEA "H1'1" 1H1* H 0 0 N N N 11.360 35.004 4.347  -0.201 -1.880 -0.683 "H1'1" DEA 23 
DEA "H1'2" 2H1* H 0 0 N N N 9.851  34.246 4.175  -1.826 -1.280 -1.093 "H1'2" DEA 24 
DEA "H2'"  H2*  H 0 1 N N N 10.506 33.284 1.912  -0.854 0.907  -1.742 "H2'"  DEA 25 
DEA "HO'2" 2HO* H 0 0 N N N 12.785 33.561 1.376  1.607  -0.413 -1.189 "HO'2" DEA 26 
DEA "H3'"  H3*  H 0 1 N N N 12.568 32.819 4.122  0.540  -1.480 -3.034 "H3'"  DEA 27 
DEA "HO'3" 3HO* H 0 0 N N N 11.065 31.028 4.606  -1.921 -0.159 -3.587 "HO'3" DEA 28 
DEA HXT    HXT  H 0 1 N N N 12.488 30.602 0.786  2.129  1.546  -4.390 HXT    DEA 29 
# 
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 
DEA N9    C8     SING Y N 1  
DEA N9    C4     SING Y N 2  
DEA N9    "C1'"  SING N N 3  
DEA C8    N7     DOUB Y N 4  
DEA C8    H8     SING N N 5  
DEA N7    C5     SING Y N 6  
DEA C5    C6     SING Y N 7  
DEA C5    C4     DOUB Y N 8  
DEA C6    N6     SING N N 9  
DEA C6    N1     DOUB Y N 10 
DEA N6    HN61   SING N N 11 
DEA N6    HN62   SING N N 12 
DEA N1    C2     SING Y N 13 
DEA C2    N3     DOUB Y N 14 
DEA C2    H2     SING N N 15 
DEA N3    C4     SING Y N 16 
DEA "C1'" "C2'"  SING N N 17 
DEA "C1'" "H1'1" SING N N 18 
DEA "C1'" "H1'2" SING N N 19 
DEA "C2'" "O2'"  SING N N 20 
DEA "C2'" "C3'"  SING N N 21 
DEA "C2'" "H2'"  SING N N 22 
DEA "O2'" "HO'2" SING N N 23 
DEA "C3'" "O3'"  SING N N 24 
DEA "C3'" "C4'"  SING N N 25 
DEA "C3'" "H3'"  SING N N 26 
DEA "O3'" "HO'3" SING N N 27 
DEA "C4'" O      DOUB N N 28 
DEA "C4'" OXT    SING N N 29 
DEA OXT   HXT    SING N N 30 
# 
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 
DEA SMILES           ACDLabs              10.04 "O=C(O)C(O)C(O)Cn1c2ncnc(c2nc1)N"                                                                                            
DEA SMILES_CANONICAL CACTVS               3.341 "Nc1ncnc2n(C[C@@H](O)[C@@H](O)C(O)=O)cnc12"                                                                                  
DEA SMILES           CACTVS               3.341 "Nc1ncnc2n(C[CH](O)[CH](O)C(O)=O)cnc12"                                                                                      
DEA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)C[C@H]([C@H](C(=O)O)O)O)N"                                                                                
DEA SMILES           "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)CC(C(C(=O)O)O)O)N"                                                                                        
DEA InChI            InChI                1.03  "InChI=1S/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)/t4-,6-/m1/s1" 
DEA InChIKey         InChI                1.03  LIEMBEWXEZJEEZ-INEUFUBQSA-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 
DEA "SYSTEMATIC NAME" ACDLabs              10.04 "(2R,3R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxybutanoic acid" 
DEA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-butanoic acid"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DEA "Create component"  1999-10-12 RCSB 
DEA "Modify descriptor" 2011-06-04 RCSB 
# 
