data_ATL
# 
_chem_comp.id                                    ATL 
_chem_comp.name                                  "[(1S,3R,4S,7R)-7-HYDROXY-3-(THYMIN-1-YL)-2,5-DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE" 
_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               DT 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-02-06 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                       T 
_chem_comp.three_letter_code                     ATL 
_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        1GV6 
_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 
ATL OP1    O1P  O 0 1 N N N 6.896  -11.308 -15.933 0.268  0.986  -4.881 OP1    ATL 1  
ATL P      P    P 0 1 N N N 5.436  -11.135 -15.771 0.952  -0.123 -4.181 P      ATL 2  
ATL OP2    O2P  O 0 1 N N N 4.587  -12.315 -15.490 2.535  -0.041 -4.465 OP2    ATL 3  
ATL "O5'"  O5*  O 0 1 N N N 5.179  -10.046 -14.608 0.684  -0.005 -2.598 "O5'"  ATL 4  
ATL "C5'"  C5*  C 0 1 N N N 6.050  -8.948  -14.391 -0.729 -0.084 -2.411 "C5'"  ATL 5  
ATL "C4'"  C4*  C 0 1 N N S 5.274  -7.834  -13.682 -1.054 0.022  -0.920 "C4'"  ATL 6  
ATL "O4'"  O4*  O 0 1 N N N 4.358  -7.216  -14.579 -0.498 -1.015 -0.063 "O4'"  ATL 7  
ATL "C3'"  C3*  C 0 1 N N R 6.074  -6.647  -13.163 -2.570 -0.019 -0.505 "C3'"  ATL 8  
ATL "O3'"  O3*  O 0 1 N N N 6.993  -6.935  -12.122 -3.321 1.058  -1.066 "O3'"  ATL 9  
ATL "C2'"  C2*  C 0 1 N N S 4.772  -6.031  -12.660 -2.250 0.196  1.019  "C2'"  ATL 10 
ATL "O2'"  O2*  O 0 1 N N N 4.200  -7.017  -11.806 -1.465 1.423  0.969  "O2'"  ATL 11 
ATL "C1'"  C1*  C 0 1 N N R 3.988  -5.982  -13.979 -1.178 -0.923 1.204  "C1'"  ATL 12 
ATL "C6'"  C6*  C 0 1 N N N 4.521  -8.262  -12.411 -0.642 1.350  -0.212 "C6'"  ATL 13 
ATL N1     N1   N 0 1 N N N 2.514  -5.831  -13.803 -0.233 -0.551 2.260  N1     ATL 14 
ATL C2     C2   C 0 1 N N N 1.995  -4.545  -13.623 -0.597 -0.666 3.550  C2     ATL 15 
ATL O2     O2   O 0 1 N N N 2.697  -3.541  -13.519 -1.707 -1.079 3.826  O2     ATL 16 
ATL N3     N3   N 0 1 N N N 0.611  -4.443  -13.573 0.250  -0.332 4.541  N3     ATL 17 
ATL C4     C4   C 0 1 N N N -0.296 -5.489  -13.689 1.486  0.121  4.253  C4     ATL 18 
ATL O4     O4   O 0 1 N N N -1.503 -5.258  -13.617 2.254  0.424  5.148  O4     ATL 19 
ATL C5     C5   C 0 1 N N N 0.324  -6.794  -13.891 1.880  0.253  2.899  C5     ATL 20 
ATL C5M    C5M  C 0 1 N N N -0.520 -8.039  -14.098 3.254  0.763  2.550  C5M    ATL 21 
ATL C6     C6   C 0 1 N N N 1.674  -6.918  -13.919 1.010  -0.089 1.926  C6     ATL 22 
ATL OXT    OXT  O 0 1 N Y N 4.870  -10.407 -17.107 0.383  -1.529 -4.718 OXT    ATL 23 
ATL HO2P   HO2P H 0 0 N N N 3.649  -12.203 -15.386 2.652  -0.115 -5.422 HO2P   ATL 24 
ATL "H5'"  1H5* H 0 1 N N N 6.893  -9.269  -13.776 -1.213 0.732  -2.948 "H5'"  ATL 25 
ATL "H5''" 2H5* H 0 0 N N N 6.423  -8.567  -15.343 -1.094 -1.036 -2.796 "H5''" ATL 26 
ATL "H3'"  H3*  H 0 1 N N N 6.533  -6.082  -13.978 -3.031 -0.987 -0.703 "H3'"  ATL 27 
ATL HA     HA   H 0 1 N N N 7.492  -6.194  -11.798 -4.159 1.095  -0.584 HA     ATL 28 
ATL "H2'"  1H2* H 0 1 N N N 4.884  -5.057  -12.186 -3.098 0.192  1.703  "H2'"  ATL 29 
ATL "H1'"  H1*  H 0 1 N N N 4.366  -5.172  -14.603 -1.659 -1.870 1.445  "H1'"  ATL 30 
ATL "H9'1" 1H9* H 0 0 N N N 3.625  -8.832  -12.655 0.411  1.321  0.062  "H9'1" ATL 31 
ATL "H9'2" 2H9* H 0 0 N N N 5.175  -8.838  -11.755 -0.840 2.202  -0.863 "H9'2" ATL 32 
ATL H3     H3   H 0 1 N N N 0.225  -3.521  -13.427 -0.027 -0.422 5.466  H3     ATL 33 
ATL H71    1H5M H 0 1 N N N -1.369 -7.810  -14.740 3.803  0.984  3.465  H71    ATL 34 
ATL H72    2H5M H 0 1 N N N 0.071  -8.820  -14.583 3.790  0.004  1.980  H72    ATL 35 
ATL H73    3H5M H 0 1 N N N -0.872 -8.408  -13.136 3.164  1.670  1.952  H73    ATL 36 
ATL H6     H6   H 0 1 N N N 2.095  -7.899  -14.059 1.294  0.000  0.888  H6     ATL 37 
ATL HXT    HXT  H 0 1 N N N 3.932  -10.295 -17.003 0.854  -2.224 -4.238 HXT    ATL 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 
ATL OP1   P      DOUB N N 1  
ATL P     OP2    SING N N 2  
ATL P     "O5'"  SING N N 3  
ATL P     OXT    SING N N 4  
ATL OP2   HO2P   SING N N 5  
ATL "O5'" "C5'"  SING N N 6  
ATL "C5'" "C4'"  SING N N 7  
ATL "C5'" "H5'"  SING N N 8  
ATL "C5'" "H5''" SING N N 9  
ATL "C4'" "O4'"  SING N N 10 
ATL "C4'" "C3'"  SING N N 11 
ATL "C4'" "C6'"  SING N N 12 
ATL "O4'" "C1'"  SING N N 13 
ATL "C3'" "O3'"  SING N N 14 
ATL "C3'" "C2'"  SING N N 15 
ATL "C3'" "H3'"  SING N N 16 
ATL "O3'" HA     SING N N 17 
ATL "C2'" "O2'"  SING N N 18 
ATL "C2'" "C1'"  SING N N 19 
ATL "C2'" "H2'"  SING N N 20 
ATL "O2'" "C6'"  SING N N 21 
ATL "C1'" N1     SING N N 22 
ATL "C1'" "H1'"  SING N N 23 
ATL "C6'" "H9'1" SING N N 24 
ATL "C6'" "H9'2" SING N N 25 
ATL N1    C2     SING N N 26 
ATL N1    C6     SING N N 27 
ATL C2    O2     DOUB N N 28 
ATL C2    N3     SING N N 29 
ATL N3    C4     SING N N 30 
ATL N3    H3     SING N N 31 
ATL C4    O4     DOUB N N 32 
ATL C4    C5     SING N N 33 
ATL C5    C5M    SING N N 34 
ATL C5    C6     DOUB N N 35 
ATL C5M   H71    SING N N 36 
ATL C5M   H72    SING N N 37 
ATL C5M   H73    SING N N 38 
ATL C6    H6     SING N N 39 
ATL OXT   HXT    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 
ATL SMILES           ACDLabs              10.04 "O=C1C(=CN(C(=O)N1)C3OC2(C(O)C3OC2)COP(=O)(O)O)C"                                                                                                                          
ATL InChI            InChI                1.02b "InChI=1/C11H15N2O9P/c1-5-2-13(10(16)12-8(5)15)9-6-7(14)11(22-9,3-20-6)4-21-23(17,18)19/h2,6-7,9,14H,3-4H2,1H3,(H,12,15,16)(H2,17,18,19)/t6-,7+,9+,11-/m0/s1/f/h12,17-18H" 
ATL InChIKey         InChI                1.02b BXKGBLDLIZEIJX-CYNOOCHLDG                                                                                                                                                  
ATL SMILES_CANONICAL CACTVS               3.341 "CC1=CN([C@@H]2O[C@@]3(CO[C@H]2[C@H]3O)CO[P](O)(O)=O)C(=O)NC1=O"                                                                                                           
ATL SMILES           CACTVS               3.341 "CC1=CN([CH]2O[C]3(CO[CH]2[CH]3O)CO[P](O)(O)=O)C(=O)NC1=O"                                                                                                                 
ATL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]3[C@H]([C@](O2)(CO3)COP(=O)(O)O)O"                                                                                                          
ATL SMILES           "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)C2C3C(C(O2)(CO3)COP(=O)(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 
ATL "SYSTEMATIC NAME" ACDLabs              10.04 "1-{2,5-anhydro-4-[(phosphonooxy)methyl]-beta-D-lyxofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione"                             
ATL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1S,4S,5R,7R)-7-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-3,6-dioxabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate" 
# 
