data_6CT
# 
_chem_comp.id                                    6CT 
_chem_comp.name                                  "PHOSPHORIC ACID MONO-[5-HYDROXYMETHYL-2-METHYL-3-THYMINYL-CYCLOPENTYLMETHYL]ESTER GROUP" 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H19 N2 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               DT 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-09-15 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      T32 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        334.262 
_chem_comp.one_letter_code                       T 
_chem_comp.three_letter_code                     6CT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1DAU 
_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 
6CT P      P    P 0 1 N N N -8.388  4.265  5.639 -5.256 1.657  3.414  P      6CT 1  
6CT OP2    O2P  O 0 1 N N N -9.634  5.064  5.683 -4.690 1.021  4.789  OP2    6CT 2  
6CT OP1    O1P  O 0 1 N N N -7.243  4.656  6.491 -5.632 3.108  3.486  OP1    6CT 3  
6CT "O5'"  O5*  O 0 1 N N N -8.766  2.743  6.018 -4.112 1.300  2.326  "O5'"  6CT 4  
6CT "C5'"  C5*  C 0 1 N N N -9.577  1.915  5.195 -3.701 -0.050 2.196  "C5'"  6CT 5  
6CT "C4'"  C4*  C 0 1 N N R -8.976  0.501  5.089 -2.627 -0.130 1.119  "C4'"  6CT 6  
6CT "C3'"  C3*  C 0 1 N N S -8.854  -0.137 6.456 -1.452 0.811  1.388  "C3'"  6CT 7  
6CT "O3'"  O3*  O 0 1 N N N -9.732  -1.258 6.557 -0.629 0.320  2.429  "O3'"  6CT 8  
6CT "C2'"  C2*  C 0 1 N N N -7.393  -0.490 6.602 -0.709 0.836  0.055  "C2'"  6CT 9  
6CT "C1'"  C1*  C 0 1 N N S -6.856  -0.672 5.210 -1.793 0.670  -1.018 "C1'"  6CT 10 
6CT N1     N1   N 0 1 N N N -5.368  -0.513 5.128 -1.940 1.857  -1.821 N1     6CT 11 
6CT C2     C2   C 0 1 N N N -4.562  -1.594 4.749 -1.718 1.827  -3.214 C2     6CT 12 
6CT O2     O2   O 0 1 N N N -5.003  -2.717 4.513 -1.392 0.815  -3.837 O2     6CT 13 
6CT N3     N3   N 0 1 N N N -3.196  -1.342 4.665 -1.896 3.052  -3.866 N3     6CT 14 
6CT C4     C4   C 0 1 N N N -2.575  -0.117 4.878 -2.260 4.259  -3.290 C4     6CT 15 
6CT O4     O4   O 0 1 N N N -1.363  -0.003 4.721 -2.400 5.301  -3.925 O4     6CT 16 
6CT C5     C5   C 0 1 N N N -3.474  0.944  5.304 -2.476 4.209  -1.819 C5     6CT 17 
6CT C5M    C5M  C 0 1 N N N -2.929  2.327  5.617 -2.870 5.472  -1.123 C5M    6CT 18 
6CT C6     C6   C 0 1 N N N -4.804  0.708  5.426 -2.306 3.039  -1.191 C6     6CT 19 
6CT "C'"   C*   C 0 1 N N S -7.614  0.382  4.396 -3.099 0.340  -0.265 "C'"   6CT 20 
6CT "CM'"  CM*  C 0 1 N N N -7.732  -0.119 2.962 -3.947 -0.694 -0.995 "CM'"  6CT 21 
6CT HO1P   PHO1 H 0 0 N N N -10.369 4.813  5.136 -5.187 1.170  5.621  HO1P   6CT 22 
6CT "H5'"  1H5* H 0 1 N N N -9.655  2.333  4.192 -3.301 -0.396 3.150  "H5'"  6CT 23 
6CT "H5''" 2H5* H 0 0 N N N -10.578 1.857  5.625 -4.559 -0.661 1.915  "H5''" 6CT 24 
6CT "H4'"  H4*  H 0 1 N N N -9.660  -0.151 4.592 -2.266 -1.167 1.075  "H4'"  6CT 25 
6CT "H3'"  H3*  H 0 1 N N N -9.118  0.586  7.185 -1.801 1.816  1.655  "H3'"  6CT 26 
6CT "HO3'" *HO3 H 0 0 N Y N -9.655  -1.658 7.415 0.189  0.846  2.421  "HO3'" 6CT 27 
6CT "H2'"  1H2* H 0 1 N N N -6.798  0.253  7.077 -0.003 -0.003 0.004  "H2'"  6CT 28 
6CT "H2''" 2H2* H 0 0 N N N -7.356  -1.361 7.194 -0.116 1.751  -0.054 "H2''" 6CT 29 
6CT "H1'"  H1*  H 0 1 N N N -7.203  -1.650 4.927 -1.504 -0.134 -1.705 "H1'"  6CT 30 
6CT HN3    HN3  H 0 1 N N N -2.583  -2.119 4.450 -1.742 3.056  -4.871 HN3    6CT 31 
6CT H71    1H5M H 0 1 N N N -1.981  2.240  6.148 -2.021 5.866  -0.567 H71    6CT 32 
6CT H72    2H5M H 0 1 N N N -2.768  2.874  4.687 -3.691 5.271  -0.434 H72    6CT 33 
6CT H73    3H5M H 0 1 N N N -3.632  2.882  6.239 -3.196 6.209  -1.855 H73    6CT 34 
6CT H6     H6   H 0 1 N N N -5.462  1.491  5.763 -2.453 2.958  -0.119 H6     6CT 35 
6CT "H'"   H*   H 0 1 N N N -7.112  1.347  4.407 -3.701 1.253  -0.151 "H'"   6CT 36 
6CT "HM'1" 1HM* H 0 0 N N N -8.362  -1.007 2.947 -4.640 -1.182 -0.303 "HM'1" 6CT 37 
6CT "HM'2" 2HM* H 0 0 N N N -8.161  0.663  2.340 -4.531 -0.220 -1.790 "HM'2" 6CT 38 
6CT "HM'3" 3HM* H 0 0 N N N -6.743  -0.398 2.606 -3.312 -1.463 -1.446 "HM'3" 6CT 39 
6CT OP3    O3P  O 0 1 N Y N ?       ?      ?     -6.463 0.658  3.012  OP3    6CT 40 
6CT HOP3   3HOP H 0 0 N Y N ?       ?      ?     -7.324 0.743  3.474  HOP3   6CT 41 
# 
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 
6CT P     OP1    DOUB N N 1  
6CT P     OP2    SING N N 2  
6CT P     "O5'"  SING N N 3  
6CT OP2   HO1P   SING N N 4  
6CT "O5'" "C5'"  SING N N 5  
6CT "C5'" "C4'"  SING N N 6  
6CT "C5'" "H5'"  SING N N 7  
6CT "C5'" "H5''" SING N N 8  
6CT "C4'" "C3'"  SING N N 9  
6CT "C4'" "C'"   SING N N 10 
6CT "C4'" "H4'"  SING N N 11 
6CT "C3'" "O3'"  SING N N 12 
6CT "C3'" "C2'"  SING N N 13 
6CT "C3'" "H3'"  SING N N 14 
6CT "O3'" "HO3'" SING N N 15 
6CT "C2'" "C1'"  SING N N 16 
6CT "C2'" "H2'"  SING N N 17 
6CT "C2'" "H2''" SING N N 18 
6CT "C1'" N1     SING N N 19 
6CT "C1'" "C'"   SING N N 20 
6CT "C1'" "H1'"  SING N N 21 
6CT N1    C2     SING N N 22 
6CT N1    C6     SING N N 23 
6CT C2    O2     DOUB N N 24 
6CT C2    N3     SING N N 25 
6CT N3    C4     SING N N 26 
6CT N3    HN3    SING N N 27 
6CT C4    O4     DOUB N N 28 
6CT C4    C5     SING N N 29 
6CT C5    C5M    SING N N 30 
6CT C5    C6     DOUB N N 31 
6CT C5M   H71    SING N N 32 
6CT C5M   H72    SING N N 33 
6CT C5M   H73    SING N N 34 
6CT C6    H6     SING N N 35 
6CT "C'"  "CM'"  SING N N 36 
6CT "C'"  "H'"   SING N N 37 
6CT "CM'" "HM'1" SING N N 38 
6CT "CM'" "HM'2" SING N N 39 
6CT "CM'" "HM'3" SING N N 40 
6CT OP3   P      SING N N 41 
6CT OP3   HOP3   SING N N 42 
# 
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 
6CT SMILES           ACDLabs              10.04 "O=P(O)(O)OCC2C(C(N1C=C(C(=O)NC1=O)C)CC2O)C"                                                                                                                           
6CT InChI            InChI                1.02b "InChI=1/C12H19N2O7P/c1-6-4-14(12(17)13-11(6)16)9-3-10(15)8(7(9)2)5-21-22(18,19)20/h4,7-10,15H,3,5H2,1-2H3,(H,13,16,17)(H2,18,19,20)/t7-,8-,9-,10-/m0/s1/f/h13,18-19H" 
6CT InChIKey         InChI                1.02b LAMPGVURVUFMOO-PPXLWESWDY                                                                                                                                              
6CT SMILES_CANONICAL CACTVS               3.341 "C[C@H]1[C@H](CO[P](O)(O)=O)[C@@H](O)C[C@@H]1N2C=C(C)C(=O)NC2=O"                                                                                                       
6CT SMILES           CACTVS               3.341 "C[CH]1[CH](CO[P](O)(O)=O)[CH](O)C[CH]1N2C=C(C)C(=O)NC2=O"                                                                                                             
6CT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1[C@H](C[C@@H]([C@H]1COP(=O)(O)O)O)N2C=C(C(=O)NC2=O)C"                                                                                                         
6CT SMILES           "OpenEye OEToolkits" 1.5.0 "CC1C(CC(C1COP(=O)(O)O)O)N2C=C(C(=O)NC2=O)C"                                                                                                                           
# 
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 
6CT "SYSTEMATIC NAME" ACDLabs              10.04 "[(1R,2S,3S,5S)-5-hydroxy-2-methyl-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]methyl dihydrogen phosphate" 
6CT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R,2S,3S,5S)-5-hydroxy-2-methyl-3-(5-methyl-2,4-dioxo-pyrimidin-1-yl)cyclopentyl]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 
6CT "Create component" 1999-07-08 RCSB 
# 
