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 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 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 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" CGP InChI InChI 1.03 "InChI=1S/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" CGP InChIKey InChI 1.03 OBCJQWSXSLYWHI-GVKYBDNRSA-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 CGP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CGP "Create component" 1999-07-08 RCSB CGP "Modify descriptor" 2011-06-04 RCSB #