data_XCR
# 
_chem_comp.id                                    XCR 
_chem_comp.name                                  "[(1R,4S,6S)-4-(4-amino-2-oxopyrimidin-1(2H)-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate" 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C11 H16 N3 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               DC 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-11-20 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        317.235 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     XCR 
_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        3KNC 
_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 
XCR P      P      P 0 1 N N N 13.493 -12.749 5.018  -4.370 -0.625 0.128  P      XCR 1  
XCR N1     N1     N 0 1 N N N 17.201 -14.312 1.160  2.669  0.338  0.368  N1     XCR 2  
XCR C2     C2     C 0 1 N N N 18.156 -13.936 0.190  4.008  0.328  0.505  C2     XCR 3  
XCR O2     O2     O 0 1 N N N 19.105 -14.698 -0.102 4.575  1.324  0.924  O2     XCR 4  
XCR N3     N3     N 0 1 N N N 18.025 -12.727 -0.422 4.723  -0.751 0.192  N3     XCR 5  
XCR C4     C4     C 0 1 N N N 17.009 -11.903 -0.135 4.132  -1.847 -0.265 C4     XCR 6  
XCR N4     N4     N 0 1 N N N 16.920 -10.725 -0.793 4.881  -2.955 -0.585 N4     XCR 7  
XCR C5     C5     C 0 1 N N N 16.027 -12.255 0.831  2.731  -1.869 -0.421 C5     XCR 8  
XCR C6     C6     C 0 1 N N N 16.171 -13.443 1.432  2.017  -0.764 -0.098 C6     XCR 9  
XCR "C1'"  "C1'"  C 0 1 N N S 17.280 -15.646 1.905  1.909  1.538  0.726  "C1'"  XCR 10 
XCR "C2'"  "C2'"  C 0 1 N N N 18.148 -15.604 3.177  1.367  2.194  -0.545 "C2'"  XCR 11 
XCR "C3'"  "C3'"  C 0 1 N N S 17.508 -14.784 4.324  0.255  1.303  -1.115 "C3'"  XCR 12 
XCR "O3'"  "O3'"  O 0 1 N N N 18.344 -14.793 5.478  -0.157 1.803  -2.388 "O3'"  XCR 13 
XCR "C4'"  "C4'"  C 0 1 N N R 16.187 -15.361 4.753  -0.929 1.327  -0.145 "C4'"  XCR 14 
XCR "C5'"  "C5'"  C 0 1 N N N 15.384 -14.292 5.401  -1.941 0.255  -0.553 "C5'"  XCR 15 
XCR "O5'"  "O5'"  O 0 1 N N N 14.211 -14.101 4.665  -3.099 0.352  0.278  "O5'"  XCR 16 
XCR "C6'"  "C6'"  C 0 1 N N N 15.435 -15.961 3.593  -0.457 1.060  1.254  "C6'"  XCR 17 
XCR "C7'"  "C7'"  C 0 1 N N N 15.909 -16.103 2.355  0.776  1.156  1.634  "C7'"  XCR 18 
XCR OP1    OP1    O 0 1 N N N 13.677 -12.567 6.468  -5.535 -0.147 1.132  OP1    XCR 19 
XCR OP2    OP2    O 0 1 N N N 13.888 -11.727 4.033  -4.868 -0.577 -1.264 OP2    XCR 20 
XCR OP3    OP3    O 0 1 N Y N 11.949 -12.968 4.744  -3.934 -2.132 0.491  OP3    XCR 21 
XCR HN4    HN4    H 0 1 N N N 17.605 -10.483 -1.480 5.845  -2.937 -0.476 HN4    XCR 22 
XCR HN4A   HN4A   H 0 0 N N N 16.169 -10.096 -0.593 4.446  -3.755 -0.919 HN4A   XCR 23 
XCR H5     H5     H 0 1 N N N 15.205 -11.596 1.069  2.234  -2.753 -0.792 H5     XCR 24 
XCR H6     H6     H 0 1 N N N 15.438 -13.734 2.170  0.942  -0.758 -0.204 H6     XCR 25 
XCR "H1'"  "H1'"  H 0 1 N N N 17.733 -16.332 1.174  2.564  2.240  1.242  "H1'"  XCR 26 
XCR "H2'"  "H2'"  H 0 1 N N N 18.293 -16.636 3.530  0.962  3.177  -0.307 "H2'"  XCR 27 
XCR "H2'A" "H2'A" H 0 0 N N N 19.113 -15.143 2.921  2.168  2.292  -1.278 "H2'A" XCR 28 
XCR "H3'"  "H3'"  H 0 1 N N N 17.373 -13.765 3.931  0.622  0.281  -1.219 "H3'"  XCR 29 
XCR "HO3'" "HO3'" H 0 0 N N N 17.935 -14.286 6.170  0.550  1.830  -3.047 "HO3'" XCR 30 
XCR "H4'"  "H4'"  H 0 1 N N N 16.373 -16.176 5.468  -1.406 2.307  -0.183 "H4'"  XCR 31 
XCR "H5'"  "H5'"  H 0 1 N N N 15.132 -14.590 6.430  -2.227 0.402  -1.594 "H5'"  XCR 32 
XCR "H5'A" "H5'A" H 0 0 N N N 15.963 -13.357 5.426  -1.492 -0.732 -0.436 "H5'A" XCR 33 
XCR "H6'"  "H6'"  H 0 1 N N N 14.428 -16.305 3.780  -1.193 0.770  1.990  "H6'"  XCR 34 
XCR "H7'"  "H7'"  H 0 1 N N N 15.271 -16.576 1.623  1.005  0.947  2.669  "H7'"  XCR 35 
XCR HOP1   HOP1   H 0 0 N N N 14.073 -11.720 6.633  -6.333 -0.692 1.095  HOP1   XCR 36 
XCR HOP3   HOP3   H 0 0 N Y N 11.670 -12.403 4.034  -3.597 -2.238 1.391  HOP3   XCR 37 
# 
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 
XCR OP2   P      DOUB N N 1  
XCR "O5'" P      SING N N 2  
XCR OP3   P      SING N N 3  
XCR P     OP1    SING N N 4  
XCR C2    N1     SING N N 5  
XCR N1    C6     SING N N 6  
XCR N1    "C1'"  SING N N 7  
XCR N3    C2     SING N N 8  
XCR O2    C2     DOUB N N 9  
XCR N3    C4     DOUB N N 10 
XCR N4    C4     SING N N 11 
XCR C4    C5     SING N N 12 
XCR N4    HN4    SING N N 13 
XCR N4    HN4A   SING N N 14 
XCR C5    C6     DOUB N N 15 
XCR C5    H5     SING N N 16 
XCR C6    H6     SING N N 17 
XCR "C1'" "C7'"  SING N N 18 
XCR "C1'" "C2'"  SING N N 19 
XCR "C1'" "H1'"  SING N N 20 
XCR "C2'" "C3'"  SING N N 21 
XCR "C2'" "H2'"  SING N N 22 
XCR "C2'" "H2'A" SING N N 23 
XCR "C3'" "C4'"  SING N N 24 
XCR "C3'" "O3'"  SING N N 25 
XCR "C3'" "H3'"  SING N N 26 
XCR "O3'" "HO3'" SING N N 27 
XCR "C6'" "C4'"  SING N N 28 
XCR "C4'" "C5'"  SING N N 29 
XCR "C4'" "H4'"  SING N N 30 
XCR "O5'" "C5'"  SING N N 31 
XCR "C5'" "H5'"  SING N N 32 
XCR "C5'" "H5'A" SING N N 33 
XCR "C7'" "C6'"  DOUB N N 34 
XCR "C6'" "H6'"  SING N N 35 
XCR "C7'" "H7'"  SING N N 36 
XCR OP1   HOP1   SING N N 37 
XCR OP3   HOP3   SING N N 38 
# 
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 
XCR SMILES_CANONICAL CACTVS               3.352 "NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)C=C2"                                                                                      
XCR SMILES           CACTVS               3.352 "NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)C=C2"                                                                                          
XCR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1[C@@H](C=C[C@@H]([C@H]1O)COP(=O)(O)O)N2C=CC(=NC2=O)N"                                                                                         
XCR SMILES           "OpenEye OEToolkits" 1.7.0 "C1C(C=CC(C1O)COP(=O)(O)O)N2C=CC(=NC2=O)N"                                                                                                       
XCR InChI            InChI                1.03  "InChI=1S/C11H16N3O6P/c12-10-3-4-14(11(16)13-10)8-2-1-7(9(15)5-8)6-20-21(17,18)19/h1-4,7-9,15H,5-6H2,(H2,12,13,16)(H2,17,18,19)/t7-,8-,9+/m1/s1" 
XCR InChIKey         InChI                1.03  FKEUOBXNNLEVNG-HLTSFMKQSA-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 
XCR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(1R,4S,6S)-4-(4-azanyl-2-oxo-pyrimidin-1-yl)-6-hydroxy-cyclohex-2-en-1-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 
XCR "Create component"  2009-11-20 RCSB 
XCR "Modify descriptor" 2011-06-04 RCSB 
# 
