data_CGP
# 
_chem_comp.id                                    CGP 
_chem_comp.name                                  "2'-DEOXYCYTIDINE-2'-DEOXYGUANOSINE-3',5'-MONOPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H25 N8 O10 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        556.423 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CGP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1RCA 
_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 
CGP P    P    P 0 1 N N N ?      ?      ?      3.345  -0.423 0.405  P    CGP 1  
CGP O1P  O1P  O 0 1 N N N ?      ?      ?      3.577  0.512  1.557  O1P  CGP 2  
CGP O2P  O2P  O 0 1 N N N ?      ?      ?      2.765  0.298  -0.924 O2P  CGP 3  
CGP O5B  CO5* O 0 1 N N N ?      ?      ?      -1.043 -4.482 0.780  O5B  CGP 4  
CGP C5X  CC5* C 0 1 N N N ?      ?      ?      -0.370 -3.334 0.295  C5X  CGP 5  
CGP C4X  CC4* C 0 1 N N N ?      ?      ?      0.217  -2.580 1.474  C4X  CGP 6  
CGP O4B  CO4* O 0 1 N N N ?      ?      ?      -0.839 -2.136 2.342  O4B  CGP 7  
CGP C3X  CC3* C 0 1 N N N ?      ?      ?      0.977  -1.328 1.071  C3X  CGP 8  
CGP O3B  CO3* O 0 1 N N N ?      ?      ?      2.308  -1.624 0.704  O3B  CGP 9  
CGP C2X  CC2* C 0 1 N N N ?      ?      ?      0.899  -0.514 2.341  C2X  CGP 10 
CGP C1X  CC1* C 0 1 N N N ?      ?      ?      -0.509 -0.821 2.818  C1X  CGP 11 
CGP N1C  CN1  N 0 1 N N N ?      ?      ?      -0.638 -0.783 4.246  N1C  CGP 12 
CGP CC2  CC2  C 0 1 N N N ?      ?      ?      -1.053 0.386  4.932  CC2  CGP 13 
CGP N3C  CN3  N 0 1 N N N ?      ?      ?      -1.155 0.349  6.312  N3C  CGP 14 
CGP CC4  CC4  C 0 1 N N N ?      ?      ?      -0.877 -0.739 6.981  CC4  CGP 15 
CGP CC5  CC5  C 0 1 N N N ?      ?      ?      -0.439 -1.984 6.297  CC5  CGP 16 
CGP CC6  CC6  C 0 1 N N N ?      ?      ?      -0.347 -1.928 4.970  CC6  CGP 17 
CGP O2C  CO2  O 0 1 N N N ?      ?      ?      -1.319 1.421  4.318  O2C  CGP 18 
CGP N4C  CN4  N 0 1 N N N ?      ?      ?      -0.985 -0.754 8.352  N4C  CGP 19 
CGP O5D  GO5* O 0 1 N N N 36.445 7.694  9.852  4.666  -1.193 -0.129 O5D  CGP 20 
CGP C5D  GC5* C 0 1 N N N 36.715 8.823  10.720 4.530  -2.094 -1.215 C5D  CGP 21 
CGP C4D  GC4* C 0 1 N N R 37.181 9.947  9.837  5.576  -3.192 -1.083 C4D  CGP 22 
CGP O4D  GO4* O 0 1 N N N 35.954 10.612 9.443  5.325  -3.903 0.148  O4D  CGP 23 
CGP C3D  GC3* C 0 1 N N S 38.135 11.024 10.304 5.495  -4.218 -2.208 C3D  CGP 24 
CGP O3D  GO3* O 0 1 N N N 38.864 11.451 9.131  6.783  -4.792 -2.424 O3D  CGP 25 
CGP C2D  GC2* C 0 1 N N N 37.207 12.169 10.685 4.587  -5.284 -1.639 C2D  CGP 26 
CGP C1D  GC1* C 0 1 N N R 36.057 11.988 9.716  4.972  -5.261 -0.167 C1D  CGP 27 
CGP N9G  GN9  N 0 1 Y N N 34.746 12.418 10.266 3.924  -5.726 0.735  N9G  CGP 28 
CGP C8G  GC8  C 0 1 Y N N 34.394 12.505 11.593 2.997  -6.705 0.463  C8G  CGP 29 
CGP N7G  GN7  N 0 1 Y N N 33.219 13.059 11.739 2.172  -6.911 1.472  N7G  CGP 30 
CGP C5G  GC5  C 0 1 Y N N 32.837 13.428 10.462 2.591  -6.029 2.424  C5G  CGP 31 
CGP C6G  GC6  C 0 1 N N N 31.695 14.145 10.023 2.058  -5.809 3.740  C6G  CGP 32 
CGP O6G  GO6  O 0 1 N N N 30.858 14.655 10.788 1.104  -6.422 4.200  O6G  CGP 33 
CGP N1G  GN1  N 0 1 N N N 31.720 14.435 8.648  2.778  -4.807 4.407  N1G  CGP 34 
CGP C2G  GC2  C 0 1 N N N 32.748 14.024 7.819  3.881  -4.100 3.872  C2G  CGP 35 
CGP N2G  GN2  N 0 1 N N N 32.582 14.187 6.500  4.434  -3.161 4.703  N2G  CGP 36 
CGP N3G  GN3  N 0 1 N N N 33.893 13.504 8.255  4.347  -4.323 2.662  N3G  CGP 37 
CGP C4G  GC4  C 0 1 Y N N 33.768 13.033 9.528  3.666  -5.285 2.002  C4G  CGP 38 
CGP HOP2 2HOP H 0 0 N N N ?      ?      ?      3.175  1.137  -1.224 HOP2 CGP 39 
CGP HO5C CHO5 H 0 0 N N N ?      ?      ?      -0.421 -4.953 1.360  HO5C CGP 40 
CGP H51C CH51 H 0 0 N N N ?      ?      ?      0.425  -3.644 -0.385 H51C CGP 41 
CGP H52C CH52 H 0 0 N N N ?      ?      ?      -1.080 -2.700 -0.238 H52C CGP 42 
CGP H4B  CH4* H 0 1 N N N ?      ?      ?      0.855  -3.267 2.044  H4B  CGP 43 
CGP H3B  CH3* H 0 1 N N N ?      ?      ?      0.482  -0.802 0.247  H3B  CGP 44 
CGP H21C CH21 H 0 0 N N N ?      ?      ?      1.656  -0.850 3.061  H21C CGP 45 
CGP H22C CH22 H 0 0 N N N ?      ?      ?      1.069  0.555  2.180  H22C CGP 46 
CGP H1B  CH1* H 0 1 N N N ?      ?      ?      -1.237 -0.119 2.398  H1B  CGP 47 
CGP H5C  CH5  H 0 1 N N N ?      ?      ?      -0.213 -2.874 6.868  H5C  CGP 48 
CGP H6C  CH6  H 0 1 N N N ?      ?      ?      -0.035 -2.792 4.392  H6C  CGP 49 
CGP H41C CH41 H 0 0 N N N ?      ?      ?      -1.202 -1.615 8.792  H41C CGP 50 
CGP H42C CH42 H 0 0 N N N ?      ?      ?      -0.841 0.097  8.840  H42C CGP 51 
CGP H51G GH51 H 0 0 N N N 35.804 9.115  11.263 3.522  -2.519 -1.195 H51G CGP 52 
CGP H52G GH52 H 0 0 N N N 37.478 8.569  11.470 4.668  -1.542 -2.149 H52G CGP 53 
CGP H4D  GH4* H 0 1 N N N 37.810 9.441  9.090  6.570  -2.740 -1.010 H4D  CGP 54 
CGP H3D  GH3* H 0 1 N N N 38.817 10.713 11.110 5.149  -3.807 -3.160 H3D  CGP 55 
CGP HO3G GHO3 H 0 0 N N N 38.263 11.545 8.401  6.697  -5.739 -2.239 HO3G CGP 56 
CGP H21G GH21 H 0 0 N N N 36.877 12.100 11.732 3.538  -4.990 -1.766 H21G CGP 57 
CGP H22G GH22 H 0 0 N N N 37.683 13.159 10.620 4.729  -6.275 -2.080 H22G CGP 58 
CGP H1D  GH1* H 0 1 N N N 36.270 12.605 8.831  5.844  -5.894 0.034  H1D  CGP 59 
CGP H8G  GH8  H 0 1 N N N 35.010 12.160 12.410 2.975  -7.227 -0.484 H8G  CGP 60 
CGP H1G  GH1  H 0 1 N N N 30.965 14.959 8.254  2.484  -4.570 5.350  H1G  CGP 61 
CGP HN1G GHN1 H 0 0 N N N 33.392 13.851 6.020  5.414  -3.007 4.653  HN1G CGP 62 
CGP HN2G GHN2 H 0 0 N N N 31.774 14.582 6.064  3.834  -2.669 5.324  HN2G CGP 63 
# 
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 
CGP P   O1P  DOUB N N 1  
CGP P   O2P  SING N N 2  
CGP P   O3B  SING N N 3  
CGP P   O5D  SING N N 4  
CGP O2P HOP2 SING N N 5  
CGP O5B C5X  SING N N 6  
CGP O5B HO5C SING N N 7  
CGP C5X C4X  SING N N 8  
CGP C5X H51C SING N N 9  
CGP C5X H52C SING N N 10 
CGP C4X O4B  SING N N 11 
CGP C4X C3X  SING N N 12 
CGP C4X H4B  SING N N 13 
CGP O4B C1X  SING N N 14 
CGP C3X O3B  SING N N 15 
CGP C3X C2X  SING N N 16 
CGP C3X H3B  SING N N 17 
CGP C2X C1X  SING N N 18 
CGP C2X H21C SING N N 19 
CGP C2X H22C SING N N 20 
CGP C1X N1C  SING N N 21 
CGP C1X H1B  SING N N 22 
CGP N1C CC2  SING N N 23 
CGP N1C CC6  SING N N 24 
CGP CC2 N3C  SING N N 25 
CGP CC2 O2C  DOUB N N 26 
CGP N3C CC4  DOUB N N 27 
CGP CC4 CC5  SING N N 28 
CGP CC4 N4C  SING N N 29 
CGP CC5 CC6  DOUB N N 30 
CGP CC5 H5C  SING N N 31 
CGP CC6 H6C  SING N N 32 
CGP N4C H41C SING N N 33 
CGP N4C H42C SING N N 34 
CGP O5D C5D  SING N N 35 
CGP C5D C4D  SING N N 36 
CGP C5D H51G SING N N 37 
CGP C5D H52G SING N N 38 
CGP C4D O4D  SING N N 39 
CGP C4D C3D  SING N N 40 
CGP C4D H4D  SING N N 41 
CGP O4D C1D  SING N N 42 
CGP C3D O3D  SING N N 43 
CGP C3D C2D  SING N N 44 
CGP C3D H3D  SING N N 45 
CGP O3D HO3G SING N N 46 
CGP C2D C1D  SING N N 47 
CGP C2D H21G SING N N 48 
CGP C2D H22G SING N N 49 
CGP C1D N9G  SING N N 50 
CGP C1D H1D  SING N N 51 
CGP N9G C8G  SING Y N 52 
CGP N9G C4G  SING Y N 53 
CGP C8G N7G  DOUB Y N 54 
CGP C8G H8G  SING N N 55 
CGP N7G C5G  SING Y N 56 
CGP C5G C6G  SING N N 57 
CGP C5G C4G  DOUB Y N 58 
CGP C6G O6G  DOUB N N 59 
CGP C6G N1G  SING N N 60 
CGP N1G C2G  SING N N 61 
CGP N1G H1G  SING N N 62 
CGP C2G N2G  SING N N 63 
CGP C2G N3G  DOUB N N 64 
CGP N2G HN1G SING N N 65 
CGP N2G HN2G SING N N 66 
CGP N3G C4G  SING N N 67 
# 
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 
CGP InChI            InChI                1.02b 
;InChI=1/C19H25N8O10P/c20-12-1-2-26(19(31)23-12)14-4-9(10(5-28)35-14)37-38(32,33)34-6-11-8(29)3-13(36-11)27-7-22-15-16(27)24-18(21)25-17(15)30/h1-2,7-11,13-14,28-29H,3-6H2,(H,32,33)(H2,20,23,31)(H3,21,24,25,30)/t8-,9?,10?,11+,13+,14?/m0/s1/f/h25,32H,20-21H2
;
CGP InChIKey         InChI                1.02b OBCJQWSXSLYWHI-RMGZCBCLDV 
CGP SMILES_CANONICAL CACTVS               3.341 NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)OC4CC(OC4CO)N5C=CC(=NC5=O)N)O3 
CGP SMILES           CACTVS               3.341 NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)OC4CC(OC4CO)N5C=CC(=NC5=O)N)O3 
CGP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O[C@@H]4C[C@@H](O[C@H]4CO)N5C=CC(=NC5=O)N)O)N=C(NC2=O)N 
CGP SMILES           "OpenEye OEToolkits" 1.5.0 c1nc2c(n1C3CC(C(O3)COP(=O)(O)OC4CC(OC4CO)N5C=CC(=NC5=O)N)O)N=C(NC2=O)N 
# 
_pdbx_chem_comp_identifier.comp_id           CGP 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        "[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methyl [(2S,3R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate" 
# 
