data_CG2
# 
_chem_comp.id                                    CG2 
_chem_comp.name                                  "CYTIDYL-2'-5'-PHOSPHO-GUANOSINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H25 N8 O12 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-06-28 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        588.422 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CG2 
_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        ? 
_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 
CG2 N1G    N1G    N 0 1 N N N 9.333  44.292 -1.379 8.409  -1.186 1.125  N1G    CG2 1  
CG2 C2G    C2G    C 0 1 N N N 8.009  43.565 -1.398 8.092  0.138  1.059  C2G    CG2 2  
CG2 N2G    N2G    N 0 1 N N N 7.895  42.487 -2.180 9.062  1.070  1.331  N2G    CG2 3  
CG2 N3G    N3G    N 0 1 N N N 6.992  43.977 -0.669 6.886  0.548  0.736  N3G    CG2 4  
CG2 C4G    C4G    C 0 1 Y N N 7.281  45.110 0.075  5.909  -0.324 0.462  C4G    CG2 5  
CG2 C5G    C5G    C 0 1 Y N N 8.467  45.851 0.155  6.170  -1.698 0.518  C5G    CG2 6  
CG2 C6G    C6G    C 0 1 N N N 9.583  45.450 -0.600 7.473  -2.125 0.867  C6G    CG2 7  
CG2 O6G    O6G    O 0 1 N N N 10.675 45.985 -0.634 7.745  -3.312 0.929  O6G    CG2 8  
CG2 N7G    N7G    N 0 1 Y N N 8.321  46.920 1.024  5.020  -2.339 0.200  N7G    CG2 9  
CG2 C8G    C8G    C 0 1 Y N N 7.092  46.821 1.454  4.091  -1.462 -0.043 C8G    CG2 10 
CG2 N9G    N9G    N 0 1 Y N N 6.405  45.746 0.920  4.593  -0.202 0.106  N9G    CG2 11 
CG2 "CA'"  CA*    C 0 1 N N R 5.012  45.307 1.167  3.858  1.052  -0.080 "CA'"  CG2 12 
CG2 "CB'"  CB*    C 0 1 N N R 4.858  44.242 2.270  4.039  1.572  -1.523 "CB'"  CG2 13 
CG2 "OB'"  OB*    O 0 1 N N N 3.895  43.275 1.861  5.050  2.580  -1.576 "OB'"  CG2 14 
CG2 "CC'"  CC*    C 0 1 N N S 4.436  45.094 3.446  2.658  2.170  -1.880 "CC'"  CG2 15 
CG2 "OC'"  OC*    O 0 1 N N N 3.818  44.362 4.488  2.774  3.566  -2.161 "OC'"  CG2 16 
CG2 "CD'"  CD*    C 0 1 N N R 3.501  46.093 2.799  1.810  1.943  -0.609 "CD'"  CG2 17 
CG2 "OD'"  OD*    O 0 1 N N N 4.180  46.413 1.540  2.439  0.827  0.060  "OD'"  CG2 18 
CG2 "CE'"  CE*    C 0 1 N N N 3.291  47.345 3.618  0.368  1.596  -0.983 "CE'"  CG2 19 
CG2 "OE'"  OE*    O 0 1 N N N 4.514  48.104 3.714  -0.407 1.433  0.207  "OE'"  CG2 20 
CG2 P      P      P 0 1 N N R 4.580  49.448 4.584  -1.905 1.071  -0.259 P      CG2 21 
CG2 O1P    O1P    O 0 1 N N N 4.036  49.175 5.968  -2.398 2.113  -1.187 O1P    CG2 22 
CG2 O2P    O2P    O 0 1 N N N 6.008  49.932 4.447  -1.905 -0.355 -1.005 O2P    CG2 23 
CG2 "O5'"  O5*    O 0 1 N N N 3.588  54.934 -0.202 -8.829 1.076  1.044  "O5'"  CG2 24 
CG2 "C5'"  C5*    C 0 1 N N N 4.542  54.198 0.638  -7.617 1.705  0.622  "C5'"  CG2 25 
CG2 "C4'"  C4*    C 0 1 N N R 3.810  53.234 1.575  -6.443 1.139  1.423  "C4'"  CG2 26 
CG2 "O4'"  O4*    O 0 1 N N N 3.040  52.236 0.824  -6.235 -0.242 1.082  "O4'"  CG2 27 
CG2 "C3'"  C3*    C 0 1 N N R 4.752  52.439 2.472  -5.150 1.898  1.066  "C3'"  CG2 28 
CG2 "O3'"  O3*    O 0 1 N N N 4.933  53.143 3.720  -4.601 2.530  2.224  "O3'"  CG2 29 
CG2 "C2'"  C2*    C 0 1 N N R 4.085  51.051 2.615  -4.195 0.797  0.545  "C2'"  CG2 30 
CG2 "O2'"  O2*    O 0 1 N N N 3.665  50.557 3.856  -2.866 1.003  1.031  "O2'"  CG2 31 
CG2 "C1'"  C1*    C 0 1 N N R 2.996  51.015 1.540  -4.814 -0.487 1.155  "C1'"  CG2 32 
CG2 N1U    N1U    N 0 1 N N N 3.147  49.883 0.584  -4.451 -1.666 0.365  N1U    CG2 33 
CG2 C2U    C2U    C 0 1 N N N 2.056  48.899 0.408  -4.823 -1.746 -0.926 C2U    CG2 34 
CG2 O2U    O2U    O 0 1 N N N 0.998  48.964 1.032  -5.455 -0.831 -1.427 O2U    CG2 35 
CG2 N3U    N3U    N 0 1 N N N 2.274  47.791 -0.567 -4.502 -2.804 -1.669 N3U    CG2 36 
CG2 C4U    C4U    C 0 1 N N N 3.397  47.678 -1.263 -3.815 -3.813 -1.149 C4U    CG2 37 
CG2 C5U    C5U    C 0 1 N N N 4.475  48.569 -1.149 -3.416 -3.762 0.202  C5U    CG2 38 
CG2 C6U    C6U    C 0 1 N N N 4.388  49.643 -0.273 -3.745 -2.678 0.943  C6U    CG2 39 
CG2 N4C    N4C    N 0 1 N N N 3.468  46.590 -2.140 -3.494 -4.903 -1.925 N4C    CG2 40 
CG2 HNG1   1HNG   H 0 0 N N N 10.124 43.974 -1.938 9.309  -1.455 1.366  HNG1   CG2 41 
CG2 H2G1   1H2G   H 0 0 N N N 8.669  42.185 -2.727 8.853  2.016  1.284  H2G1   CG2 42 
CG2 H2G2   2H2G   H 0 0 N N N 7.036  41.986 -2.215 9.956  0.783  1.575  H2G2   CG2 43 
CG2 H8G    H8G    H 0 1 N N N 6.662  47.500 2.147  3.073  -1.696 -0.321 H8G    CG2 44 
CG2 "HC'"  "HC'"  H 0 1 N N N 4.704  44.861 0.210  4.197  1.799  0.638  "HC'"  CG2 45 
CG2 HCA    HCA    H 0 1 N N N 5.749  43.642 2.505  4.285  0.750  -2.196 HCA    CG2 46 
CG2 "HO'"  "HO'"  H 0 1 N N N 2.984  43.632 2.012  5.072  2.906  -2.486 "HO'"  CG2 47 
CG2 HCB    HCB    H 0 1 N N N 5.290  45.557 3.962  2.221  1.645  -2.729 HCB    CG2 48 
CG2 HOA    HOA    H 0 1 N N N 2.834  44.425 4.398  3.311  3.646  -2.962 HOA    CG2 49 
CG2 HCC    HCC    H 0 1 N N N 2.490  45.677 2.680  1.834  2.828  0.027  HCC    CG2 50 
CG2 "HC'1" "1HC'" H 0 0 N N N 2.519  47.964 3.139  -0.055 2.400  -1.585 "HC'1" CG2 51 
CG2 "HC'2" "2HC'" H 0 0 N N N 2.975  47.055 4.631  0.354  0.668  -1.555 "HC'2" CG2 52 
CG2 H2P    H2P    H 0 1 N N N 6.617  49.153 4.389  -1.578 -1.004 -0.367 H2P    CG2 53 
CG2 HOB    HOB    H 0 1 N N N 3.022  54.292 -0.700 -9.542 1.460  0.516  HOB    CG2 54 
CG2 HCA1   1HCA   H 0 0 N N N 5.224  53.625 -0.008 -7.688 2.780  0.792  HCA1   CG2 55 
CG2 HCA2   2HCA   H 0 0 N N N 5.107  54.920 1.246  -7.459 1.514  -0.439 HCA2   CG2 56 
CG2 HCD    HCD    H 0 1 N N N 3.162  53.883 2.182  -6.643 1.231  2.490  HCD    CG2 57 
CG2 HCE    HCE    H 0 1 N N N 5.767  52.317 2.067  -5.344 2.635  0.286  HCE    CG2 58 
CG2 HOC    HOC    H 0 1 N N N 4.049  53.361 4.107  -5.237 3.203  2.503  HOC    CG2 59 
CG2 HCG    HCG    H 0 1 N N N 4.898  50.321 2.487  -4.207 0.754  -0.544 HCG    CG2 60 
CG2 HCF    HCF    H 0 1 N N N 2.031  50.871 2.049  -4.499 -0.609 2.192  HCF    CG2 61 
CG2 H5U    H5U    H 0 1 N N N 5.352  48.423 -1.729 -2.856 -4.576 0.639  H5U    CG2 62 
CG2 H6U    H6U    H 0 1 N N N 5.206  50.315 -0.197 -3.450 -2.615 1.980  H6U    CG2 63 
CG2 H4C1   1H4C   H 0 0 N N N 2.703  45.958 -2.212 -2.991 -5.639 -1.543 H4C1   CG2 64 
CG2 H4C2   2H4C   H 0 0 N N N 4.284  46.448 -2.692 -3.770 -4.935 -2.854 H4C2   CG2 65 
# 
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 
CG2 N1G   C2G    SING N N 1  
CG2 N1G   C6G    SING N N 2  
CG2 N1G   HNG1   SING N N 3  
CG2 C2G   N2G    SING N N 4  
CG2 C2G   N3G    DOUB N N 5  
CG2 N2G   H2G1   SING N N 6  
CG2 N2G   H2G2   SING N N 7  
CG2 N3G   C4G    SING N N 8  
CG2 C4G   C5G    DOUB Y N 9  
CG2 C4G   N9G    SING Y N 10 
CG2 C5G   C6G    SING N N 11 
CG2 C5G   N7G    SING Y N 12 
CG2 C6G   O6G    DOUB N N 13 
CG2 N7G   C8G    DOUB Y N 14 
CG2 C8G   N9G    SING Y N 15 
CG2 C8G   H8G    SING N N 16 
CG2 N9G   "CA'"  SING N N 17 
CG2 "CA'" "CB'"  SING N N 18 
CG2 "CA'" "OD'"  SING N N 19 
CG2 "CA'" "HC'"  SING N N 20 
CG2 "CB'" "OB'"  SING N N 21 
CG2 "CB'" "CC'"  SING N N 22 
CG2 "CB'" HCA    SING N N 23 
CG2 "OB'" "HO'"  SING N N 24 
CG2 "CC'" "OC'"  SING N N 25 
CG2 "CC'" "CD'"  SING N N 26 
CG2 "CC'" HCB    SING N N 27 
CG2 "OC'" HOA    SING N N 28 
CG2 "CD'" "OD'"  SING N N 29 
CG2 "CD'" "CE'"  SING N N 30 
CG2 "CD'" HCC    SING N N 31 
CG2 "CE'" "OE'"  SING N N 32 
CG2 "CE'" "HC'1" SING N N 33 
CG2 "CE'" "HC'2" SING N N 34 
CG2 "OE'" P      SING N N 35 
CG2 P     O1P    DOUB N N 36 
CG2 P     O2P    SING N N 37 
CG2 P     "O2'"  SING N N 38 
CG2 O2P   H2P    SING N N 39 
CG2 "O5'" "C5'"  SING N N 40 
CG2 "O5'" HOB    SING N N 41 
CG2 "C5'" "C4'"  SING N N 42 
CG2 "C5'" HCA1   SING N N 43 
CG2 "C5'" HCA2   SING N N 44 
CG2 "C4'" "O4'"  SING N N 45 
CG2 "C4'" "C3'"  SING N N 46 
CG2 "C4'" HCD    SING N N 47 
CG2 "O4'" "C1'"  SING N N 48 
CG2 "C3'" "O3'"  SING N N 49 
CG2 "C3'" "C2'"  SING N N 50 
CG2 "C3'" HCE    SING N N 51 
CG2 "O3'" HOC    SING N N 52 
CG2 "C2'" "O2'"  SING N N 53 
CG2 "C2'" "C1'"  SING N N 54 
CG2 "C2'" HCG    SING N N 55 
CG2 "C1'" N1U    SING N N 56 
CG2 "C1'" HCF    SING N N 57 
CG2 N1U   C2U    SING N N 58 
CG2 N1U   C6U    SING N N 59 
CG2 C2U   O2U    DOUB N N 60 
CG2 C2U   N3U    SING N N 61 
CG2 N3U   C4U    DOUB N N 62 
CG2 C4U   C5U    SING N N 63 
CG2 C4U   N4C    SING N N 64 
CG2 C5U   C6U    DOUB N N 65 
CG2 C5U   H5U    SING N N 66 
CG2 C6U   H6U    SING N N 67 
CG2 N4C   H4C1   SING N N 68 
CG2 N4C   H4C2   SING N N 69 
# 
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 
CG2 SMILES           ACDLabs              10.04 O=C1N=C(N)C=CN1C5OC(CO)C(O)C5OP(=O)(O)OCC4OC(n3cnc2c3N=C(N)NC2=O)C(O)C4O 
CG2 InChI            InChI                1.02b 
;InChI=1/C19H25N8O12P/c20-8-1-2-26(19(33)23-8)17-13(11(30)6(3-28)37-17)39-40(34,35)36-4-7-10(29)12(31)16(38-7)27-5-22-9-14(27)24-18(21)25-15(9)32/h1-2,5-7,10-13,16-17,28-31H,3-4H2,(H,34,35)(H2,20,23,33)(H3,21,24,25,32)/t6-,7-,10-,11-,12-,13-,16-,17-/m1/s1/f/h25,34H,20-21H2
;
CG2 InChIKey         InChI                1.02b QZDUXDLOEVJGDG-JXFOFKJHDA 
CG2 SMILES_CANONICAL CACTVS               3.341 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)O[C@@H]4[C@H](O)[C@@H](CO)O[C@H]4N5C=CC(=NC5=O)N)[C@@H](O)[C@H]3O 
CG2 SMILES           CACTVS               3.341 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[CH]4[CH](O)[CH](CO)O[CH]4N5C=CC(=NC5=O)N)[CH](O)[CH]3O 
CG2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=CC(=NC5=O)N)CO)O)O)O)N=C(NC2=O)N 
CG2 SMILES           "OpenEye OEToolkits" 1.5.0 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4N5C=CC(=NC5=O)N)CO)O)O)O)N=C(NC2=O)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 
CG2 "SYSTEMATIC NAME" ACDLabs              10.04 
"[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1(2H)-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl hydrogen (R)-phosphate (non-preferred name)" 
CG2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate" 
# 
