data_A6G # _chem_comp.id A6G _chem_comp.name "2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1,5-anhydro-2-deoxy-6-O-phosphono-D-altritol" _chem_comp.type "RNA linking" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C11 H16 N5 O8 P" _chem_comp.mon_nstd_parent_comp_id G _chem_comp.pdbx_synonyms "((2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9(6H)-yl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydrogen phosphate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-26 _chem_comp.pdbx_modified_date 2020-06-17 _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 377.247 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A6G _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 3OK2 _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 A6G P P P 0 1 N N N -4.643 -4.905 -31.532 5.073 -0.898 -0.193 P A6G 1 A6G N1 N1 N 0 1 N N N -0.291 1.752 -27.972 -5.522 -1.178 0.034 N1 A6G 2 A6G C2 C2 C 0 1 N N N -1.353 2.569 -28.313 -5.356 0.086 -0.449 C2 A6G 3 A6G N2 N2 N 0 1 N N N -1.205 3.911 -28.176 -6.463 0.805 -0.826 N2 A6G 4 A6G N3 N3 N 0 1 N N N -2.518 2.088 -28.708 -4.168 0.635 -0.565 N3 A6G 5 A6G C4 C4 C 0 1 Y N N -2.584 0.721 -28.817 -3.062 -0.029 -0.211 C4 A6G 6 A6G C5 C5 C 0 1 Y N N -1.576 -0.180 -28.613 -3.165 -1.331 0.293 C5 A6G 7 A6G C6 C6 C 0 1 N N N -0.329 0.325 -28.145 -4.451 -1.908 0.418 C6 A6G 8 A6G O6 O6 O 0 1 N N N 0.685 -0.362 -27.941 -4.589 -3.039 0.852 O6 A6G 9 A6G N7 N7 N 0 1 Y N N -2.005 -1.492 -28.858 -1.909 -1.758 0.567 N7 A6G 10 A6G C8 C8 C 0 1 Y N N -3.261 -1.358 -29.245 -1.060 -0.818 0.268 C8 A6G 11 A6G N9 N9 N 0 1 Y N N -3.669 -0.031 -29.285 -1.726 0.270 -0.216 N9 A6G 12 A6G "C1'" "C1'" C 0 1 N N R -4.986 0.543 -29.691 -1.122 1.529 -0.661 "C1'" A6G 13 A6G "C2'" "C2'" C 0 1 N N S -4.946 0.854 -31.201 -0.499 2.249 0.538 "C2'" A6G 14 A6G "O2'" "O2'" O 0 1 N N N -6.061 1.744 -31.444 0.031 3.508 0.117 "O2'" A6G 15 A6G "C3'" "C3'" C 0 1 N N S -5.085 -0.392 -32.037 0.627 1.383 1.112 "C3'" A6G 16 A6G "O3'" "O3'" O 0 1 N N N -5.316 -0.132 -33.396 1.263 2.078 2.186 "O3'" A6G 17 A6G "C4'" "C4'" C 0 1 N N R -6.210 -1.319 -31.569 1.651 1.095 0.011 "C4'" A6G 18 A6G "O4'" "O4'" O 0 1 N N N -6.192 -1.490 -30.166 0.999 0.453 -1.087 "O4'" A6G 19 A6G "C5'" "C5'" C 0 1 N N N -6.078 -2.709 -32.214 2.747 0.181 0.560 "C5'" A6G 20 A6G "O5'" "O5'" O 0 1 N N N -4.897 -3.302 -31.657 3.763 0.007 -0.431 "O5'" A6G 21 A6G "C6'" "C6'" C 0 1 N N N -6.210 -0.284 -29.360 -0.031 1.235 -1.694 "C6'" A6G 22 A6G OP1 OP1 O 0 1 N N N -5.028 -5.559 -32.793 5.775 -0.440 1.026 OP1 A6G 23 A6G OP2 OP2 O 0 1 N N N -3.213 -5.045 -31.177 4.637 -2.438 -0.015 OP2 A6G 24 A6G OP3 OP3 O 0 1 N Y N -5.650 -5.318 -30.375 6.056 -0.763 -1.461 OP3 A6G 25 A6G HN1 HN1 H 0 1 N N N 0.534 2.169 -27.591 -6.413 -1.554 0.108 HN1 A6G 26 A6G HN2 HN2 H 0 1 N N N -1.972 4.521 -28.373 -7.346 0.413 -0.746 HN2 A6G 27 A6G HN2A HN2A H 0 0 N N N -0.329 4.290 -27.878 -6.361 1.706 -1.172 HN2A A6G 28 A6G H8 H8 H 0 1 N N N -3.901 -2.189 -29.502 0.011 -0.888 0.386 H8 A6G 29 A6G "H1'" "H1'" H 0 1 N N N -5.110 1.451 -29.083 -1.888 2.161 -1.110 "H1'" A6G 30 A6G "H2'" "H2'" H 0 1 N N N -3.981 1.303 -31.479 -1.260 2.411 1.302 "H2'" A6G 31 A6G "HO2'" "HO2'" H 0 0 N N N -6.089 1.973 -32.366 0.442 4.019 0.827 "HO2'" A6G 32 A6G "H3'" "H3'" H 0 1 N N N -4.110 -0.883 -31.906 0.213 0.444 1.479 "H3'" A6G 33 A6G "HO3'" "HO3'" H 0 0 N Y N -5.394 -0.953 -33.867 1.988 1.587 2.598 "HO3'" A6G 34 A6G "H4'" "H4'" H 0 1 N N N -7.155 -0.844 -31.872 2.094 2.032 -0.327 "H4'" A6G 35 A6G "H5'" "H5'" H 0 1 N N N -6.962 -3.324 -31.989 3.183 0.631 1.452 "H5'" A6G 36 A6G "H5'A" "H5'A" H 0 0 N N N -5.986 -2.620 -33.307 2.318 -0.788 0.815 "H5'A" A6G 37 A6G "H6'" "H6'" H 0 1 N N N -6.199 -0.551 -28.293 -0.461 0.684 -2.530 "H6'" A6G 38 A6G "H6'A" "H6'A" H 0 0 N N N -7.119 0.295 -29.580 0.390 2.174 -2.054 "H6'A" A6G 39 A6G HOP2 HOP2 H 0 0 N N N -2.768 -5.551 -31.846 4.170 -2.806 -0.778 HOP2 A6G 40 A6G HOP3 HOP3 H 0 0 N Y N -6.307 -5.909 -30.723 6.868 -1.282 -1.387 HOP3 A6G 41 # # 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 A6G OP1 P DOUB N N 1 A6G "O5'" P SING N N 2 A6G P OP2 SING N N 3 A6G P OP3 SING N N 4 A6G C2 N1 SING N N 5 A6G C6 N1 SING N N 6 A6G N1 HN1 SING N N 7 A6G N3 C2 DOUB N N 8 A6G C2 N2 SING N N 9 A6G N2 HN2 SING N N 10 A6G N2 HN2A SING N N 11 A6G C4 N3 SING N N 12 A6G N9 C4 SING Y N 13 A6G C4 C5 DOUB Y N 14 A6G N7 C5 SING Y N 15 A6G C5 C6 SING N N 16 A6G C6 O6 DOUB N N 17 A6G C8 N7 DOUB Y N 18 A6G N9 C8 SING Y N 19 A6G C8 H8 SING N N 20 A6G "C1'" N9 SING N N 21 A6G "C2'" "C1'" SING N N 22 A6G "C1'" "C6'" SING N N 23 A6G "C1'" "H1'" SING N N 24 A6G "C3'" "C2'" SING N N 25 A6G "O2'" "C2'" SING N N 26 A6G "C2'" "H2'" SING N N 27 A6G "O2'" "HO2'" SING N N 28 A6G "O3'" "C3'" SING N N 29 A6G "C3'" "C4'" SING N N 30 A6G "C3'" "H3'" SING N N 31 A6G "O3'" "HO3'" SING N N 32 A6G "C5'" "C4'" SING N N 33 A6G "C4'" "O4'" SING N N 34 A6G "C4'" "H4'" SING N N 35 A6G "O4'" "C6'" SING N N 36 A6G "C5'" "O5'" SING N N 37 A6G "C5'" "H5'" SING N N 38 A6G "C5'" "H5'A" SING N N 39 A6G "C6'" "H6'" SING N N 40 A6G "C6'" "H6'A" SING N N 41 A6G OP2 HOP2 SING N N 42 A6G OP3 HOP3 SING N N 43 # # 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 A6G SMILES ACDLabs 12.01 "O=P(O)(O)OCC3OCC(n2cnc1c2N=C(N)NC1=O)C(O)C3O" A6G SMILES_CANONICAL CACTVS 3.370 "NC1=Nc2n(cnc2C(=O)N1)[C@@H]3CO[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O" A6G SMILES CACTVS 3.370 "NC1=Nc2n(cnc2C(=O)N1)[CH]3CO[CH](CO[P](O)(O)=O)[CH](O)[CH]3O" A6G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1nc2c(n1[C@@H]3CO[C@@H]([C@H]([C@H]3O)O)COP(=O)(O)O)N=C(NC2=O)N" A6G SMILES "OpenEye OEToolkits" 1.7.0 "c1nc2c(n1C3COC(C(C3O)O)COP(=O)(O)O)N=C(NC2=O)N" A6G InChI InChI 1.03 "InChI=1S/C11H16N5O8P/c12-11-14-9-6(10(19)15-11)13-3-16(9)4-1-23-5(8(18)7(4)17)2-24-25(20,21)22/h3-5,7-8,17-18H,1-2H2,(H2,20,21,22)(H3,12,14,15,19)/t4-,5-,7+,8-/m1/s1" A6G InChIKey InChI 1.03 SFDKINXNYLIXHS-HXOWADHMSA-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 A6G "SYSTEMATIC NAME" ACDLabs 12.01 "2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1,5-anhydro-2-deoxy-6-O-phosphono-D-altritol" A6G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(2R,3S,4S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxan-2-yl]methyl dihydrogen 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 A6G "Create component" 2010-08-26 RCSB A6G "Modify aromatic_flag" 2011-06-04 RCSB A6G "Modify descriptor" 2011-06-04 RCSB A6G "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id A6G _pdbx_chem_comp_synonyms.name "((2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9(6H)-yl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydrogen phosphate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##