data_1TL
# 
_chem_comp.id                                    1TL 
_chem_comp.name                                  "1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-alpha-L-mannofuranosyl}pyrimidine-2,4(1H,3H)-dione" 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C11 H15 N2 O9 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-01-11 
_chem_comp.pdbx_modified_date                    2012-06-15 
_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                        350.219 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1TL 
_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        3UKC 
_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 
1TL P      P      P 0 1 N N N 10.481 4.546  2.363 4.186  1.122  0.169  P      1TL 1  
1TL N1     N1     N 0 1 N N N 6.215  6.093  5.515 -2.554 0.163  0.385  N1     1TL 2  
1TL C2     C2     C 0 1 N N N 5.220  6.286  6.409 -3.801 -0.146 0.785  C2     1TL 3  
1TL O2     O2     O 0 1 N N N 4.343  7.303  6.282 -3.982 -1.127 1.480  O2     1TL 4  
1TL N3     N3     N 0 1 N N N 5.067  5.480  7.468 -4.851 0.616  0.427  N3     1TL 5  
1TL C4     C4     C 0 1 N N N 5.930  4.459  7.679 -4.667 1.708  -0.344 C4     1TL 6  
1TL O4     O4     O 0 1 N N N 5.731  3.710  8.655 -5.616 2.398  -0.668 O4     1TL 7  
1TL C5     C5     C 0 1 N N N 6.931  4.174  6.734 -3.360 2.044  -0.772 C5     1TL 8  
1TL C6     C6     C 0 1 N N N 7.066  5.051  5.649 -2.325 1.262  -0.397 C6     1TL 9  
1TL "C1'"  "C1'"  C 0 1 N N R 6.249  6.992  4.370 -1.430 -0.682 0.797  "C1'"  1TL 10 
1TL "C2'"  "C2'"  C 0 1 N N R 7.040  8.284  4.633 -1.270 -1.885 -0.186 "C2'"  1TL 11 
1TL O2A    O2A    O 0 1 N N N 6.801  9.148  3.517 -0.331 -2.766 0.494  O2A    1TL 12 
1TL "C3'"  "C3'"  C 0 1 N N S 8.448  7.832  4.353 -0.354 -1.202 -1.265 "C3'"  1TL 13 
1TL "O3'"  "O3'"  O 0 1 N N N 9.340  8.975  4.345 0.217  -2.144 -2.175 "O3'"  1TL 14 
1TL "C4'"  "C4'"  C 0 1 N N R 8.033  7.343  2.986 0.678  -0.692 -0.194 "C4'"  1TL 15 
1TL "O4'"  "O4'"  O 0 1 N N N 7.007  6.382  3.328 -0.193 0.053  0.705  "O4'"  1TL 16 
1TL "C5'"  "C5'"  C 0 1 N N N 9.114  6.680  2.161 1.904  0.054  -0.723 "C5'"  1TL 17 
1TL "O5'"  "O5'"  O 0 1 N N N 9.624  5.677  3.012 2.790  0.342  0.361  "O5'"  1TL 18 
1TL "C6'"  "C6'"  C 0 1 N N S 7.344  8.526  2.339 0.921  -2.057 0.585  "C6'"  1TL 19 
1TL "C7'"  "C7'"  C 0 1 N N N 8.263  9.526  1.638 2.035  -2.859 -0.091 "C7'"  1TL 20 
1TL OP1    OP1    O 0 1 N N N 11.401 5.135  1.313 5.006  0.422  -0.845 OP1    1TL 21 
1TL OP2    OP2    O 0 1 N N N 11.130 3.744  3.469 3.897  2.628  -0.320 OP2    1TL 22 
1TL OP3    OP3    O 0 1 N Y N 9.526  3.646  1.487 4.978  1.155  1.570  OP3    1TL 23 
1TL H5     H5     H 0 1 N N N 7.572  3.311  6.840 -3.193 2.914  -1.389 H5     1TL 24 
1TL H6     H6     H 0 1 N N N 7.849  4.895  4.921 -1.321 1.503  -0.713 H6     1TL 25 
1TL "H1'"  "H1'"  H 0 1 N N N 5.231  7.240  4.034 -1.582 -1.043 1.814  "H1'"  1TL 26 
1TL "H2'"  "H2'"  H 0 1 N N N 6.881  8.719  5.631 -2.190 -2.344 -0.545 "H2'"  1TL 27 
1TL "H3'"  "H3'"  H 0 1 N N N 8.776  7.018  5.016 -0.857 -0.385 -1.783 "H3'"  1TL 28 
1TL "HO3'" "HO3'" H 0 0 N Y N 10.227 8.684  4.168 -0.435 -2.637 -2.691 "HO3'" 1TL 29 
1TL "H5'"  "H5'"  H 0 1 N N N 8.693  6.239  1.245 2.419  -0.567 -1.457 "H5'"  1TL 30 
1TL "H5'A" "H5'A" H 0 0 N N N 9.899  7.402  1.893 1.589  0.986  -1.192 "H5'A" 1TL 31 
1TL "H6'"  "H6'"  H 0 1 N N N 6.552  8.187  1.655 1.172  -1.866 1.629  "H6'"  1TL 32 
1TL "H7'"  "H7'"  H 0 1 N N N 8.687  9.064  0.734 1.775  -3.032 -1.135 "H7'"  1TL 33 
1TL "H7'A" "H7'A" H 0 0 N N N 7.686  10.420 1.357 2.969  -2.300 -0.038 "H7'A" 1TL 34 
1TL "H7'B" "H7'B" H 0 0 N N N 9.078  9.814  2.318 2.154  -3.816 0.417  "H7'B" 1TL 35 
1TL HOP2   HOP2   H 0 0 N N N 12.071 3.725  3.337 3.363  3.147  0.298  HOP2   1TL 36 
1TL HOP3   HOP3   H 0 0 N Y N 9.776  3.714  0.573 5.831  1.610  1.529  HOP3   1TL 37 
1TL HN3    HN3    H 0 1 N N N 4.312  5.633  8.105 -5.743 0.379  0.723  HN3    1TL 38 
# 
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 
1TL OP1   P      DOUB N N 1  
1TL OP3   P      SING N N 2  
1TL P     "O5'"  SING N N 3  
1TL P     OP2    SING N N 4  
1TL "C1'" N1     SING N N 5  
1TL N1    C6     SING N N 6  
1TL N1    C2     SING N N 7  
1TL O2    C2     DOUB N N 8  
1TL C2    N3     SING N N 9  
1TL N3    C4     SING N N 10 
1TL C5    C4     SING N N 11 
1TL C4    O4     DOUB N N 12 
1TL C6    C5     DOUB N N 13 
1TL C5    H5     SING N N 14 
1TL C6    H6     SING N N 15 
1TL "O4'" "C1'"  SING N N 16 
1TL "C1'" "C2'"  SING N N 17 
1TL "C1'" "H1'"  SING N N 18 
1TL O2A   "C2'"  SING N N 19 
1TL "C3'" "C2'"  SING N N 20 
1TL "C2'" "H2'"  SING N N 21 
1TL "C6'" O2A    SING N N 22 
1TL "C4'" "C3'"  SING N N 23 
1TL "O3'" "C3'"  SING N N 24 
1TL "C3'" "H3'"  SING N N 25 
1TL "O3'" "HO3'" SING N N 26 
1TL "C5'" "C4'"  SING N N 27 
1TL "C6'" "C4'"  SING N N 28 
1TL "C4'" "O4'"  SING N N 29 
1TL "C5'" "O5'"  SING N N 30 
1TL "C5'" "H5'"  SING N N 31 
1TL "C5'" "H5'A" SING N N 32 
1TL "C7'" "C6'"  SING N N 33 
1TL "C6'" "H6'"  SING N N 34 
1TL "C7'" "H7'"  SING N N 35 
1TL "C7'" "H7'A" SING N N 36 
1TL "C7'" "H7'B" SING N N 37 
1TL OP2   HOP2   SING N N 38 
1TL OP3   HOP3   SING N N 39 
1TL N3    HN3    SING N N 40 
# 
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 
1TL SMILES           ACDLabs              12.01 "O=P(O)(O)OCC32OC(N1C(=O)NC(=O)C=C1)C(OC2C)C3O"                                                                                                                     
1TL InChI            InChI                1.03  "InChI=1S/C11H15N2O9P/c1-5-11(4-20-23(17,18)19)8(15)7(21-5)9(22-11)13-3-2-6(14)12-10(13)16/h2-3,5,7-9,15H,4H2,1H3,(H,12,14,16)(H2,17,18,19)/t5-,7+,8-,9+,11-/m0/s1" 
1TL InChIKey         InChI                1.03  YMFXFISZLBZENQ-VYQOJPKJSA-N                                                                                                                                         
1TL SMILES_CANONICAL CACTVS               3.370 "C[C@@H]1O[C@@H]2[C@H](O)[C@@]1(CO[P](O)(O)=O)O[C@H]2N3C=CC(=O)NC3=O"                                                                                               
1TL SMILES           CACTVS               3.370 "C[CH]1O[CH]2[CH](O)[C]1(CO[P](O)(O)=O)O[CH]2N3C=CC(=O)NC3=O"                                                                                                       
1TL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1[C@]2([C@H]([C@@H](O1)[C@@H](O2)N3C=CC(=O)NC3=O)O)COP(=O)(O)O"                                                                                              
1TL SMILES           "OpenEye OEToolkits" 1.7.6 "CC1C2(C(C(O1)C(O2)N3C=CC(=O)NC3=O)O)COP(=O)(O)O"                                                                                                                   
# 
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 
1TL "SYSTEMATIC NAME" ACDLabs              12.01 "1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-alpha-L-mannofuranosyl}pyrimidine-2,4(1H,3H)-dione"                                            
1TL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(1R,3S,4R,6R,7S)-6-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-methyl-7-oxidanyl-2,5-dioxabicyclo[2.2.1]heptan-4-yl]methyl 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 
1TL "Create component" 2012-01-11 RCSB 
# 
