data_ZD2
# 
_chem_comp.id                                    ZD2 
_chem_comp.name                                  "(2S)-4-(6-amino-9H-purin-9-yl)-2-hydroxybutanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-10-13 
_chem_comp.pdbx_modified_date                    2016-10-21 
_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                        237.215 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZD2 
_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        5TLS 
_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 
ZD2 OXT   O1  O 0 1 N N N -5.949 -2.421 43.167 -4.989 0.110  -0.942 OXT   ZD2 1  
ZD2 "C4'" C1  C 0 1 N N N -7.168 -2.305 43.404 -4.054 0.674  -0.425 "C4'" ZD2 2  
ZD2 O     O2  O 0 1 N N N -7.780 -3.163 44.061 -3.811 1.964  -0.704 O     ZD2 3  
ZD2 "C3'" C2  C 0 1 N N S -7.922 -1.112 42.875 -3.165 -0.069 0.539  "C3'" ZD2 4  
ZD2 "O3'" O3  O 0 1 N N N -9.174 -0.968 43.555 -3.695 -1.377 0.764  "O3'" ZD2 5  
ZD2 "C2'" C3  C 0 1 N N N -7.108 0.166  43.065 -1.758 -0.184 -0.051 "C2'" ZD2 6  
ZD2 "C1'" C4  C 0 1 N N N -6.020 0.285  42.008 -0.825 -0.827 0.977  "C1'" ZD2 7  
ZD2 N9    N1  N 0 1 Y N N -6.388 1.264  40.997 0.523  -0.936 0.413  N9    ZD2 8  
ZD2 C4    C5  C 0 1 Y N N -6.549 2.563  41.217 1.487  0.040  0.417  C4    ZD2 9  
ZD2 C5    C6  C 0 1 Y N N -6.906 3.150  39.931 2.603  -0.515 -0.230 C5    ZD2 10 
ZD2 N7    N2  N 0 1 Y N N -6.934 2.143  39.038 2.269  -1.778 -0.589 N7    ZD2 11 
ZD2 C8    C7  C 0 1 Y N N -6.615 1.004  39.699 1.051  -2.030 -0.207 C8    ZD2 12 
ZD2 N3    N3  N 0 1 Y N N -6.444 3.359  42.302 1.557  1.287  0.871  N3    ZD2 13 
ZD2 C2    C8  C 0 1 Y N N -6.664 4.676  42.208 2.656  1.995  0.718  C2    ZD2 14 
ZD2 N1    N4  N 0 1 Y N N -7.005 5.281  41.052 3.730  1.517  0.117  N1    ZD2 15 
ZD2 C6    C9  C 0 1 Y N N -7.133 4.605  39.899 3.753  0.280  -0.369 C6    ZD2 16 
ZD2 N6    N5  N 0 1 N N N -7.472 5.236  38.758 4.884  -0.213 -0.998 N6    ZD2 17 
ZD2 H1    H1  H 0 1 N N N -7.180 -3.854 44.317 -4.411 2.400  -1.324 H1    ZD2 18 
ZD2 H2    H2  H 0 1 N N N -8.099 -1.255 41.799 -3.120 0.473  1.484  H2    ZD2 19 
ZD2 H3    H3  H 0 1 N N N -9.689 -1.759 43.443 -3.763 -1.916 -0.035 H3    ZD2 20 
ZD2 H4    H4  H 0 1 N N N -6.641 0.150  44.061 -1.789 -0.800 -0.949 H4    ZD2 21 
ZD2 H5    H5  H 0 1 N N N -7.779 1.034  42.989 -1.388 0.810  -0.305 H5    ZD2 22 
ZD2 H6    H6  H 0 1 N N N -5.876 -0.694 41.527 -0.793 -0.210 1.875  H6    ZD2 23 
ZD2 H7    H7  H 0 1 N N N -5.082 0.599  42.489 -1.194 -1.820 1.232  H7    ZD2 24 
ZD2 H8    H8  H 0 1 N N N -6.552 0.026  39.246 0.532  -2.963 -0.365 H8    ZD2 25 
ZD2 H9    H9  H 0 1 N N N -6.564 5.281  43.097 2.681  3.006  1.099  H9    ZD2 26 
ZD2 H10   H10 H 0 1 N N N -7.594 6.212  38.940 4.888  -1.117 -1.349 H10   ZD2 27 
ZD2 H11   H11 H 0 1 N N N -6.747 5.111  38.080 5.671  0.346  -1.087 H11   ZD2 28 
# 
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 
ZD2 N6    C6    SING N N 1  
ZD2 N7    C8    DOUB Y N 2  
ZD2 N7    C5    SING Y N 3  
ZD2 C8    N9    SING Y N 4  
ZD2 C6    C5    DOUB Y N 5  
ZD2 C6    N1    SING Y N 6  
ZD2 C5    C4    SING Y N 7  
ZD2 N9    C4    SING Y N 8  
ZD2 N9    "C1'" SING N N 9  
ZD2 N1    C2    DOUB Y N 10 
ZD2 C4    N3    DOUB Y N 11 
ZD2 "C1'" "C2'" SING N N 12 
ZD2 C2    N3    SING Y N 13 
ZD2 "C3'" "C2'" SING N N 14 
ZD2 "C3'" "C4'" SING N N 15 
ZD2 "C3'" "O3'" SING N N 16 
ZD2 OXT   "C4'" DOUB N N 17 
ZD2 "C4'" O     SING N N 18 
ZD2 O     H1    SING N N 19 
ZD2 "C3'" H2    SING N N 20 
ZD2 "O3'" H3    SING N N 21 
ZD2 "C2'" H4    SING N N 22 
ZD2 "C2'" H5    SING N N 23 
ZD2 "C1'" H6    SING N N 24 
ZD2 "C1'" H7    SING N N 25 
ZD2 C8    H8    SING N N 26 
ZD2 C2    H9    SING N N 27 
ZD2 N6    H10   SING N N 28 
ZD2 N6    H11   SING N N 29 
# 
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 
ZD2 SMILES           ACDLabs              12.01 "O=C(O)C(CCn2c1ncnc(c1nc2)N)O"                                                                                      
ZD2 InChI            InChI                1.03  "InChI=1S/C9H11N5O3/c10-7-6-8(12-3-11-7)14(4-13-6)2-1-5(15)9(16)17/h3-5,15H,1-2H2,(H,16,17)(H2,10,11,12)/t5-/m0/s1" 
ZD2 InChIKey         InChI                1.03  NWPWVFAEENVVJM-YFKPBYRVSA-N                                                                                         
ZD2 SMILES_CANONICAL CACTVS               3.385 "Nc1ncnc2n(CC[C@H](O)C(O)=O)cnc12"                                                                                  
ZD2 SMILES           CACTVS               3.385 "Nc1ncnc2n(CC[CH](O)C(O)=O)cnc12"                                                                                   
ZD2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)CC[C@@H](C(=O)O)O)N"                                                                             
ZD2 SMILES           "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)CCC(C(=O)O)O)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 
ZD2 "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-4-(6-amino-9H-purin-9-yl)-2-hydroxybutanoic acid"  
ZD2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-4-(6-aminopurin-9-yl)-2-oxidanyl-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 
ZD2 "Create component" 2016-10-13 RCSB 
ZD2 "Initial release"  2016-10-26 RCSB 
# 
