data_0O2 # _chem_comp.id 0O2 _chem_comp.name ;guanosine 5'-(tetrahydrogen triphosphate) 3'-(trihydrogen diphosphate) ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H18 N5 O20 P5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-05 _chem_comp.pdbx_modified_date 2014-11-05 _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 683.140 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0O2 _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 4QRH _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 0O2 PD PD P 0 1 N N N 61.206 7.797 84.953 -5.960 -4.146 0.893 PD 0O2 1 0O2 O1D O1D O 0 1 N N N 62.232 6.789 84.597 -6.353 -4.416 2.431 O1D 0O2 2 0O2 O2D O2D O 0 1 N N N 61.231 8.980 83.991 -5.524 -5.414 0.266 O2D 0O2 3 0O2 O3D O3D O 0 1 N N N 61.334 8.289 86.366 -7.240 -3.569 0.105 O3D 0O2 4 0O2 PG PG P 0 1 N N N 60.490 8.512 78.276 7.866 0.313 1.203 PG 0O2 5 0O2 O1G O1G O 0 1 N N N 59.853 8.542 76.907 8.157 1.158 0.023 O1G 0O2 6 0O2 O2G O2G O 0 1 N N N 61.284 9.789 78.476 9.027 -0.790 1.373 O2G 0O2 7 0O2 O3G O3G O 0 1 N N N 59.411 8.415 79.332 7.804 1.235 2.521 O3G 0O2 8 0O2 PB PB P 0 1 N N N 61.252 5.993 79.260 5.764 -1.207 -0.231 PB 0O2 9 0O2 O1B O1B O 0 1 N N N 61.196 6.428 80.705 6.349 -2.705 -0.309 O1B 0O2 10 0O2 O2B O2B O 0 1 N N N 62.284 4.930 78.975 6.061 -0.496 -1.495 O2B 0O2 11 0O2 O3B O3B O 0 1 N N N 61.508 7.275 78.362 6.450 -0.426 0.998 O3B 0O2 12 0O2 O3A O3A O 0 1 N N N 59.808 5.490 78.867 4.171 -1.264 -0.009 O3A 0O2 13 0O2 PA PA P 0 1 N N N 59.120 4.089 79.150 2.919 -1.606 -0.962 PA 0O2 14 0O2 O1A O1A O 0 1 N N N 60.054 2.912 79.105 2.772 -3.203 -1.102 O1A 0O2 15 0O2 O2A O2A O 0 1 N N N 58.137 4.105 78.011 3.142 -1.012 -2.300 O2A 0O2 16 0O2 "O5'" "O5'" O 0 1 N N N 58.365 4.100 80.546 1.574 -0.996 -0.322 "O5'" 0O2 17 0O2 "C5'" "C5'" C 0 1 N N N 57.542 5.209 80.822 0.308 -1.041 -0.983 "C5'" 0O2 18 0O2 "C4'" "C4'" C 0 1 N N R 56.949 5.122 82.177 -0.752 -0.377 -0.101 "C4'" 0O2 19 0O2 "O4'" "O4'" O 0 1 N N N 56.110 3.883 82.283 -0.474 1.028 0.021 "O4'" 0O2 20 0O2 "C3'" "C3'" C 0 1 N N S 57.951 5.069 83.262 -2.140 -0.515 -0.756 "C3'" 0O2 21 0O2 "O3'" "O3'" O 0 1 N N N 57.593 6.151 84.171 -3.028 -1.234 0.103 "O3'" 0O2 22 0O2 "C2'" "C2'" C 0 1 N N R 57.803 3.746 83.881 -2.622 0.945 -0.934 "C2'" 0O2 23 0O2 "O2'" "O2'" O 0 1 N N N 58.139 3.703 85.301 -4.010 1.067 -0.613 "O2'" 0O2 24 0O2 "C1'" "C1'" C 0 1 N N R 56.389 3.358 83.645 -1.748 1.704 0.097 "C1'" 0O2 25 0O2 N9 N9 N 0 1 Y N N 56.142 1.973 83.680 -1.608 3.112 -0.282 N9 0O2 26 0O2 C8 C8 C 0 1 Y N N 56.880 0.983 83.152 -0.628 3.643 -1.071 C8 0O2 27 0O2 N7 N7 N 0 1 Y N N 56.334 -0.222 83.391 -0.812 4.924 -1.200 N7 0O2 28 0O2 C5 C5 C 0 1 Y N N 55.190 -0.022 84.067 -1.916 5.292 -0.505 C5 0O2 29 0O2 C6 C6 C 0 1 N N N 54.183 -0.837 84.584 -2.579 6.522 -0.290 C6 0O2 30 0O2 O6 O6 O 0 1 N N N 54.208 -2.063 84.494 -2.161 7.553 -0.788 O6 0O2 31 0O2 N1 N1 N 0 1 N N N 53.150 -0.265 85.214 -3.689 6.526 0.482 N1 0O2 32 0O2 C2 C2 C 0 1 N N N 53.053 1.059 85.373 -4.148 5.368 1.034 C2 0O2 33 0O2 N2 N2 N 0 1 N N N 51.964 1.646 86.046 -5.277 5.402 1.813 N2 0O2 34 0O2 N3 N3 N 0 1 N N N 54.004 1.886 84.901 -3.540 4.218 0.841 N3 0O2 35 0O2 C4 C4 C 0 1 Y N N 55.067 1.366 84.249 -2.440 4.136 0.084 C4 0O2 36 0O2 PC PC P 0 1 N N N 58.450 7.505 84.148 -3.732 -2.617 -0.325 PC 0O2 37 0O2 O1C O1C O 0 1 N N N 57.703 8.417 85.043 -2.607 -3.753 -0.521 O1C 0O2 38 0O2 O2C O2C O 0 1 N N N 58.702 8.058 82.777 -4.466 -2.425 -1.595 O2C 0O2 39 0O2 O3C O3C O 0 1 N N N 59.815 7.027 84.822 -4.760 -3.074 0.827 O3C 0O2 40 0O2 H1 H1 H 0 1 N N N 62.710 7.081 83.830 -7.071 -5.053 2.547 H1 0O2 41 0O2 H2 H2 H 0 1 N N N 61.404 9.236 86.367 -7.580 -2.737 0.463 H2 0O2 42 0O2 H3 H3 H 0 1 N N N 61.211 10.333 77.700 8.901 -1.380 2.129 H3 0O2 43 0O2 H4 H4 H 0 1 N N N 58.559 8.393 78.913 8.625 1.712 2.707 H4 0O2 44 0O2 H5 H5 H 0 1 N N N 61.841 5.944 81.207 6.190 -3.231 0.487 H5 0O2 45 0O2 H6 H6 H 0 1 N N N 59.852 2.376 78.347 2.623 -3.659 -0.262 H6 0O2 46 0O2 H7 H7 H 0 1 N N N 58.144 6.127 80.754 0.375 -0.511 -1.933 H7 0O2 47 0O2 H8 H8 H 0 1 N N N 56.732 5.246 80.079 0.030 -2.079 -1.165 H8 0O2 48 0O2 H9 H9 H 0 1 N N N 56.301 5.997 82.336 -0.757 -0.840 0.886 H9 0O2 49 0O2 H10 H10 H 0 1 N N N 58.967 5.206 82.863 -2.058 -1.010 -1.723 H10 0O2 50 0O2 H11 H11 H 0 1 N N N 58.450 3.036 83.345 -2.426 1.299 -1.946 H11 0O2 51 0O2 H12 H12 H 0 1 N N N 58.019 2.819 85.629 -4.358 1.964 -0.710 H12 0O2 52 0O2 H13 H13 H 0 1 N N N 55.746 3.878 84.371 -2.169 1.618 1.099 H13 0O2 53 0O2 H14 H14 H 0 1 N N N 57.798 1.136 82.604 0.178 3.082 -1.520 H14 0O2 54 0O2 H15 H15 H 0 1 N N N 51.921 2.639 86.156 -5.736 6.243 1.965 H15 0O2 55 0O2 H16 H16 H 0 1 N N N 51.234 1.070 86.413 -5.615 4.586 2.213 H16 0O2 56 0O2 H18 H18 H 0 1 N N N 57.505 9.223 84.581 -2.086 -3.931 0.273 H18 0O2 57 0O2 H19 H19 H 0 1 N N N 52.425 -0.849 85.579 -4.161 7.358 0.644 H19 0O2 58 # 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 0O2 O1G PG DOUB N N 1 0O2 O2A PA DOUB N N 2 0O2 PG O3B SING N N 3 0O2 PG O2G SING N N 4 0O2 PG O3G SING N N 5 0O2 O3B PB SING N N 6 0O2 O3A PA SING N N 7 0O2 O3A PB SING N N 8 0O2 O2B PB DOUB N N 9 0O2 O1A PA SING N N 10 0O2 PA "O5'" SING N N 11 0O2 PB O1B SING N N 12 0O2 "O5'" "C5'" SING N N 13 0O2 "C5'" "C4'" SING N N 14 0O2 "C4'" "O4'" SING N N 15 0O2 "C4'" "C3'" SING N N 16 0O2 "O4'" "C1'" SING N N 17 0O2 O2C PC DOUB N N 18 0O2 C8 N7 DOUB Y N 19 0O2 C8 N9 SING Y N 20 0O2 "C3'" "C2'" SING N N 21 0O2 "C3'" "O3'" SING N N 22 0O2 N7 C5 SING Y N 23 0O2 "C1'" N9 SING N N 24 0O2 "C1'" "C2'" SING N N 25 0O2 N9 C4 SING Y N 26 0O2 "C2'" "O2'" SING N N 27 0O2 O2D PD DOUB N N 28 0O2 C5 C4 DOUB Y N 29 0O2 C5 C6 SING N N 30 0O2 PC "O3'" SING N N 31 0O2 PC O3C SING N N 32 0O2 PC O1C SING N N 33 0O2 C4 N3 SING N N 34 0O2 O6 C6 DOUB N N 35 0O2 C6 N1 SING N N 36 0O2 O1D PD SING N N 37 0O2 O3C PD SING N N 38 0O2 N3 C2 DOUB N N 39 0O2 PD O3D SING N N 40 0O2 N1 C2 SING N N 41 0O2 C2 N2 SING N N 42 0O2 O1D H1 SING N N 43 0O2 O3D H2 SING N N 44 0O2 O2G H3 SING N N 45 0O2 O3G H4 SING N N 46 0O2 O1B H5 SING N N 47 0O2 O1A H6 SING N N 48 0O2 "C5'" H7 SING N N 49 0O2 "C5'" H8 SING N N 50 0O2 "C4'" H9 SING N N 51 0O2 "C3'" H10 SING N N 52 0O2 "C2'" H11 SING N N 53 0O2 "O2'" H12 SING N N 54 0O2 "C1'" H13 SING N N 55 0O2 C8 H14 SING N N 56 0O2 N2 H15 SING N N 57 0O2 N2 H16 SING N N 58 0O2 O1C H18 SING N N 59 0O2 N1 H19 SING N N 60 # 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 0O2 SMILES ACDLabs 12.01 "O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3OP(=O)(O)OP(=O)(O)O" 0O2 InChI InChI 1.03 "InChI=1S/C10H18N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H,28,29)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1" 0O2 InChIKey InChI 1.03 KCPMACXZAITQAX-UUOKFMHZSA-N 0O2 SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O[P](O)(=O)O[P](O)(O)=O)[C@H]3O" 0O2 SMILES CACTVS 3.385 "NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH]3O" 0O2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N" 0O2 SMILES "OpenEye OEToolkits" 1.7.6 "c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(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 0O2 "SYSTEMATIC NAME" ACDLabs 12.01 ;guanosine 5'-(tetrahydrogen triphosphate) 3'-(trihydrogen diphosphate) ; 0O2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-4-oxidanyl-2-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl] phosphono 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 0O2 "Create component" 2012-03-28 RCSB 0O2 "Other modification" 2014-11-05 RCSB #