data_CC7
# 
_chem_comp.id                                    CC7 
_chem_comp.name                                  "4-amino-1-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2(1H)-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H12 N3 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-10-20 
_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                        305.181 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CC7 
_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        3ESJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
CC7 O2     O2     O 0 1 N N N 7.186  31.902 13.768 1.433  1.444  0.343  O2     CC7 1  
CC7 C2     C2     C 0 1 N N N 7.513  30.771 13.455 2.421  0.750  0.172  C2     CC7 2  
CC7 N3     N3     N 0 1 N N N 6.753  29.722 13.782 3.624  1.238  0.473  N3     CC7 3  
CC7 C4     C4     C 0 1 N N N 7.118  28.483 13.437 4.715  0.505  0.298  C4     CC7 4  
CC7 N4     N4     N 0 1 N N N 6.346  27.490 13.779 5.952  1.019  0.613  N4     CC7 5  
CC7 C5     C5     C 0 1 N N N 8.278  28.237 12.721 4.601  -0.804 -0.213 C5     CC7 6  
CC7 C6     C6     C 0 1 N N N 9.079  29.309 12.353 3.372  -1.285 -0.515 C6     CC7 7  
CC7 N1     N1     N 0 1 N N N 8.674  30.596 12.744 2.279  -0.497 -0.313 N1     CC7 8  
CC7 "C1'"  "C1'"  C 0 1 N N R 9.433  31.793 12.409 0.943  -1.007 -0.630 "C1'"  CC7 9  
CC7 "O4'"  "O4'"  O 0 1 N N N 9.006  32.057 11.065 0.264  -0.090 -1.523 "O4'"  CC7 10 
CC7 "C4'"  "C4'"  C 0 1 N N R 10.134 32.557 10.409 -1.113 -0.160 -1.162 "C4'"  CC7 11 
CC7 "C5'"  "C5'"  C 0 1 N N N 10.049 32.320 8.907  -2.000 0.970  -1.648 "C5'"  CC7 12 
CC7 "O5'"  "O5'"  O 0 1 N N N 11.327 32.571 8.313  -3.349 0.650  -1.231 "O5'"  CC7 13 
CC7 P      P      P 0 1 N N S 12.670 31.905 8.954  -3.650 0.225  0.307  P      CC7 14 
CC7 O2P    O2P    O 0 1 N N N 12.517 30.336 8.781  -3.865 1.541  1.209  O2P    CC7 15 
CC7 O1P    O1P    O 0 1 N N N 13.891 32.509 8.377  -4.855 -0.632 0.368  O1P    CC7 16 
CC7 "O3'"  "O3'"  O 0 1 N N N 12.484 32.020 10.490 -2.346 -0.604 0.832  "O3'"  CC7 17 
CC7 "C3'"  "C3'"  C 0 1 N N S 11.187 31.581 10.903 -1.069 -0.137 0.390  "C3'"  CC7 18 
CC7 "C2'"  "C2'"  C 0 1 N N R 10.943 31.645 12.385 0.094  -1.101 0.662  "C2'"  CC7 19 
CC7 "O2'"  "O2'"  O 0 1 N N N 11.481 32.846 12.888 -0.390 -2.432 0.852  "O2'"  CC7 20 
CC7 HN4    HN4    H 0 1 N N N 6.728  26.621 13.464 6.027  1.920  0.965  HN4    CC7 21 
CC7 HN4A   HN4A   H 0 0 N N N 5.490  27.584 14.287 6.748  0.481  0.484  HN4A   CC7 22 
CC7 H5     H5     H 0 1 N N N 8.555  27.228 12.454 5.481  -1.413 -0.362 H5     CC7 23 
CC7 H6     H6     H 0 1 N N N 9.985  29.159 11.784 3.259  -2.285 -0.908 H6     CC7 24 
CC7 "H1'"  "H1'"  H 0 1 N N N 9.248  32.566 13.169 1.023  -1.989 -1.097 "H1'"  CC7 25 
CC7 "H4'"  "H4'"  H 0 1 N N N 10.291 33.631 10.587 -1.528 -1.114 -1.487 "H4'"  CC7 26 
CC7 "H5'"  "H5'"  H 0 1 N N N 9.754  31.278 8.716  -1.684 1.911  -1.198 "H5'"  CC7 27 
CC7 "H5'A" "H5'A" H 0 0 N N N 9.301  32.998 8.470  -1.952 1.040  -2.734 "H5'A" CC7 28 
CC7 HO2P   HO2P   H 0 0 N N N 12.486 30.120 7.856  -4.602 2.098  0.922  HO2P   CC7 29 
CC7 "H3'"  "H3'"  H 0 1 N N N 11.134 30.552 10.518 -0.863 0.865  0.768  "H3'"  CC7 30 
CC7 "H2'"  "H2'"  H 0 1 N N N 11.362 30.802 12.954 0.671  -0.773 1.526  "H2'"  CC7 31 
CC7 "HO2'" "HO2'" H 0 0 N N N 11.602 32.770 13.827 0.309  -3.093 0.957  "HO2'" CC7 32 
# 
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 
CC7 O2    C2     DOUB N N 1  
CC7 C2    N3     SING N N 2  
CC7 C2    N1     SING N N 3  
CC7 N3    C4     DOUB N N 4  
CC7 C4    N4     SING N N 5  
CC7 C4    C5     SING N N 6  
CC7 C5    C6     DOUB N N 7  
CC7 C6    N1     SING N N 8  
CC7 N1    "C1'"  SING N N 9  
CC7 "C1'" "O4'"  SING N N 10 
CC7 "C1'" "C2'"  SING N N 11 
CC7 "O4'" "C4'"  SING N N 12 
CC7 "C4'" "C5'"  SING N N 13 
CC7 "C4'" "C3'"  SING N N 14 
CC7 "C5'" "O5'"  SING N N 15 
CC7 "O5'" P      SING N N 16 
CC7 P     O2P    SING N N 17 
CC7 P     O1P    DOUB N N 18 
CC7 P     "O3'"  SING N N 19 
CC7 "O3'" "C3'"  SING N N 20 
CC7 "C3'" "C2'"  SING N N 21 
CC7 "C2'" "O2'"  SING N N 22 
CC7 N4    HN4    SING N N 23 
CC7 N4    HN4A   SING N N 24 
CC7 C5    H5     SING N N 25 
CC7 C6    H6     SING N N 26 
CC7 "C1'" "H1'"  SING N N 27 
CC7 "C4'" "H4'"  SING N N 28 
CC7 "C5'" "H5'"  SING N N 29 
CC7 "C5'" "H5'A" SING N N 30 
CC7 O2P   HO2P   SING N N 31 
CC7 "C3'" "H3'"  SING N N 32 
CC7 "C2'" "H2'"  SING N N 33 
CC7 "O2'" "HO2'" SING N N 34 
# 
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 
CC7 SMILES           ACDLabs              10.04 "O=C1N=C(N)C=CN1C3OC2COP(=O)(OC2C3O)O"                                                                                                       
CC7 SMILES_CANONICAL CACTVS               3.341 "NC1=NC(=O)N(C=C1)[C@@H]2O[C@@H]3CO[P@@](O)(=O)O[C@H]3[C@H]2O"                                                                               
CC7 SMILES           CACTVS               3.341 "NC1=NC(=O)N(C=C1)[CH]2O[CH]3CO[P](O)(=O)O[CH]3[CH]2O"                                                                                       
CC7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O[P@](=O)(O1)O"                                                                            
CC7 SMILES           "OpenEye OEToolkits" 1.5.0 "C1C2C(C(C(O2)N3C=CC(=NC3=O)N)O)OP(=O)(O1)O"                                                                                                 
CC7 InChI            InChI                1.03  "InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1" 
CC7 InChIKey         InChI                1.03  WCPTXJJVVDAEMW-XVFCMESISA-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 
CC7 "SYSTEMATIC NAME" ACDLabs              10.04 "4-amino-1-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2(1H)-one" 
CC7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-amino-1-[(1R,4S,6S,7R,8R)-4,7-dihydroxy-4-oxo-3,5,9-trioxa-4$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl]pyrimidin-2-one"        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
CC7 "Create component"  2008-10-20 PDBJ 
CC7 "Modify descriptor" 2011-06-04 RCSB 
# 
