data_ZTH
# 
_chem_comp.id                                    ZTH 
_chem_comp.name                                  "(S)-1'-(2',3'-DIHYDROXYPROPYL)-THYMINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H13 N2 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-28 
_chem_comp.pdbx_modified_date                    2022-06-13 
_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                        280.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZTH 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2JJA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
ZTH O4   O4   O 0 1 N N N 7.058 0.077  16.608 -5.644 -0.007 0.853  O4   ZTH 1  
ZTH C4   C4   C 0 1 N N N 6.273 -0.891 16.445 -4.519 0.015  0.388  C4   ZTH 2  
ZTH N3   N3   N 0 1 N N N 4.950 -0.695 16.494 -3.854 1.182  0.270  N3   ZTH 3  
ZTH C2   C2   C 0 1 N N N 4.042 -1.677 16.341 -2.611 1.205  -0.244 C2   ZTH 4  
ZTH O2   O2   O 0 1 N N N 2.822 -1.434 16.396 -2.023 2.265  -0.344 O2   ZTH 5  
ZTH C5   C5   C 0 1 N N N 6.733 -2.194 16.263 -3.894 -1.186 -0.027 C5   ZTH 6  
ZTH C5M  C5M  C 0 1 N N N 8.202 -2.543 16.197 -4.613 -2.504 0.100  C5M  ZTH 7  
ZTH C6   C6   C 0 1 N N N 5.799 -3.198 16.121 -2.645 -1.133 -0.539 C6   ZTH 8  
ZTH N1   N1   N 0 1 N N N 4.471 -2.938 16.161 -2.008 0.072  -0.647 N1   ZTH 9  
ZTH C1G  C1G  C 0 1 N N N 3.533 -4.046 15.977 -0.653 0.129  -1.203 C1G  ZTH 10 
ZTH C2G  C2G  C 0 1 N N S 3.099 -4.699 17.281 0.368  -0.030 -0.074 C2G  ZTH 11 
ZTH O2G  O2G  O 0 1 N N N 4.216 -5.438 17.735 0.197  1.025  0.875  O2G  ZTH 12 
ZTH C3G  C3G  C 0 1 N N N 1.957 -5.658 17.018 1.782  0.030  -0.654 C3G  ZTH 13 
ZTH O3G  O3G  O 0 1 N N N 2.214 -6.377 15.807 2.733  -0.234 0.380  O3G  ZTH 14 
ZTH P    P    P 0 1 N N N 1.447 -7.736 15.476 4.322  -0.253 0.127  P    ZTH 15 
ZTH O1P  O1P  O 0 1 N N N 2.407 -8.894 15.544 5.075  -0.710 1.474  O1P  ZTH 16 
ZTH O2P  O2P  O 0 1 N N N 0.130 -7.717 16.190 4.637  -1.204 -0.962 O2P  ZTH 17 
ZTH H3   H3   H 0 1 N N N 4.617 0.234  16.653 -4.274 2.008  0.556  H3   ZTH 18 
ZTH H5M1 H5M1 H 0 0 N N N 8.512 -2.628 15.145 -5.600 -2.340 0.531  H5M1 ZTH 19 
ZTH H5M2 H5M2 H 0 0 N N N 8.789 -1.754 16.690 -4.717 -2.957 -0.886 H5M2 ZTH 20 
ZTH H5M3 H5M3 H 0 0 N N N 8.374 -3.502 16.708 -4.040 -3.169 0.746  H5M3 ZTH 21 
ZTH H6   H6   H 0 1 N N N 6.134 -4.214 15.975 -2.153 -2.039 -0.861 H6   ZTH 22 
ZTH H1G1 H1G1 H 0 0 N N N 2.636 -3.655 15.475 -0.523 -0.675 -1.926 H1G1 ZTH 23 
ZTH H1G2 H1G2 H 0 0 N N N 4.050 -4.815 15.385 -0.503 1.089  -1.696 H1G2 ZTH 24 
ZTH H2G  H2G  H 0 1 N N N 2.768 -3.949 18.014 0.217  -0.990 0.419  H2G  ZTH 25 
ZTH H3G1 H3G1 H 0 0 N N N 1.871 -6.366 17.855 1.884  -0.718 -1.440 H3G1 ZTH 26 
ZTH H3G2 H3G2 H 0 0 N N N 1.017 -5.095 16.920 1.964  1.021  -1.069 H3G2 ZTH 27 
ZTH H1P  H1P  H 0 1 N N N 2.609 -9.190 14.664 6.038  -0.744 1.395  H1P  ZTH 28 
ZTH OXT  OXT  O 0 1 N Y N ?     ?      ?      4.816  1.222  -0.290 OXT  ZTH 29 
ZTH HXT  HXT  H 0 1 N N N ?     ?      ?      4.642  1.899  0.379  HXT  ZTH 30 
ZTH H2   H2   H 0 1 N N N 4.804 -5.604 17.007 0.317  1.911  0.504  H2   ZTH 31 
# 
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 
ZTH O4  C4   DOUB N N 1  
ZTH C4  N3   SING N N 2  
ZTH C4  C5   SING N N 3  
ZTH N3  C2   SING N N 4  
ZTH C2  O2   DOUB N N 5  
ZTH C2  N1   SING N N 6  
ZTH C5  C5M  SING N N 7  
ZTH C5  C6   DOUB N N 8  
ZTH C6  N1   SING N N 9  
ZTH N1  C1G  SING N N 10 
ZTH C1G C2G  SING N N 11 
ZTH C2G O2G  SING N N 12 
ZTH C2G C3G  SING N N 13 
ZTH P   OXT  SING N N 14 
ZTH C3G O3G  SING N N 15 
ZTH O3G P    SING N N 16 
ZTH P   O1P  SING N N 17 
ZTH P   O2P  DOUB N N 18 
ZTH N3  H3   SING N N 19 
ZTH C5M H5M1 SING N N 20 
ZTH C5M H5M2 SING N N 21 
ZTH C5M H5M3 SING N N 22 
ZTH C6  H6   SING N N 23 
ZTH C1G H1G1 SING N N 24 
ZTH C1G H1G2 SING N N 25 
ZTH C2G H2G  SING N N 26 
ZTH C3G H3G1 SING N N 27 
ZTH C3G H3G2 SING N N 28 
ZTH O1P H1P  SING N N 29 
ZTH OXT HXT  SING N N 30 
ZTH O2G H2   SING N N 31 
# 
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 
ZTH SMILES           ACDLabs              10.04 "O=P(O)(O)OCC(O)CN1C=C(C(=O)NC1=O)C"                                                                                        
ZTH SMILES_CANONICAL CACTVS               3.341 "CC1=CN(C[C@H](O)CO[P](O)(O)=O)C(=O)NC1=O"                                                                                  
ZTH SMILES           CACTVS               3.341 "CC1=CN(C[CH](O)CO[P](O)(O)=O)C(=O)NC1=O"                                                                                   
ZTH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)C[C@@H](COP(=O)(O)O)O"                                                                                   
ZTH SMILES           "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)CC(COP(=O)(O)O)O"                                                                                        
ZTH InChI            InChI                1.03  "InChI=1S/C8H13N2O7P/c1-5-2-10(8(13)9-7(5)12)3-6(11)4-17-18(14,15)16/h2,6,11H,3-4H2,1H3,(H,9,12,13)(H2,14,15,16)/t6-/m0/s1" 
ZTH InChIKey         InChI                1.03  WWYWEFRSGDVKHI-LURJTMIESA-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 
ZTH "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-hydroxy-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propyl dihydrogen phosphate" 
ZTH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-2-hydroxy-3-(5-methyl-2,4-dioxo-pyrimidin-1-yl)propyl] dihydrogen phosphate"              
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZTH "Create component"      2008-03-28 EBI  
ZTH "Modify descriptor"     2011-06-04 RCSB 
ZTH "Other modification"    2018-03-14 EBI  
ZTH "Modify parent residue" 2022-06-13 RCSB 
# 
