data_0DG # _chem_comp.id 0DG _chem_comp.name ;2'-DEOXY-L-RIBO-FURANOSYL GUANINE-5'-MONOPHOSPHATE ; _chem_comp.type "L-DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C10 H14 N5 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-07-16 _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 347.221 _chem_comp.one_letter_code G _chem_comp.three_letter_code 0DG _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 1FV7 _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 0DG OP3 O3P O 0 1 N Y N 4.339 0.371 -3.816 6.197 0.268 0.212 OP3 0DG 1 0DG P P P 0 1 N N N 5.232 0.939 -5.028 5.032 -0.837 0.326 P 0DG 2 0DG OP1 O1P O 0 1 N N N 5.154 -0.026 -6.156 5.004 -1.654 -0.908 OP1 0DG 3 0DG OP2 O2P O 0 1 N N N 4.852 2.357 -5.250 5.318 -1.788 1.593 OP2 0DG 4 0DG "O5'" "O5'" O 0 1 N N N 6.719 0.909 -4.455 3.612 -0.102 0.516 "O5'" 0DG 5 0DG "C5'" "C5'" C 0 1 N N N 6.988 1.222 -3.087 3.026 0.729 -0.488 "C5'" 0DG 6 0DG "C4'" "C4'" C 0 1 N N S 8.292 0.592 -2.655 1.684 1.266 0.015 "C4'" 0DG 7 0DG "O4'" "O4'" O 0 1 N N N 8.040 -0.781 -2.265 0.735 0.187 0.163 "O4'" 0DG 8 0DG "C3'" "C3'" C 0 1 N N R 8.962 1.250 -1.448 1.053 2.205 -1.037 "C3'" 0DG 9 0DG "O3'" "O3'" O 0 1 N N N 10.388 1.194 -1.592 1.311 3.571 -0.707 "O3'" 0DG 10 0DG "C2'" "C2'" C 0 1 N N N 8.482 0.399 -0.286 -0.460 1.904 -0.949 "C2'" 0DG 11 0DG "C1'" "C1'" C 0 1 N N S 8.423 -0.980 -0.913 -0.564 0.818 0.145 "C1'" 0DG 12 0DG N9 N9 N 0 1 Y N N 7.458 -1.891 -0.303 -1.600 -0.158 -0.202 N9 0DG 13 0DG C8 C8 C 0 1 Y N N 7.619 -3.238 -0.091 -1.415 -1.320 -0.894 C8 0DG 14 0DG N7 N7 N 0 1 Y N N 6.585 -3.799 0.471 -2.551 -1.942 -1.021 N7 0DG 15 0DG C5 C5 C 0 1 Y N N 5.682 -2.758 0.642 -3.528 -1.220 -0.422 C5 0DG 16 0DG C6 C6 C 0 1 N N N 4.378 -2.755 1.201 -4.921 -1.400 -0.248 C6 0DG 17 0DG O6 O6 O 0 1 N N N 3.741 -3.702 1.676 -5.483 -2.386 -0.693 O6 0DG 18 0DG N1 N1 N 0 1 N N N 3.813 -1.485 1.176 -5.611 -0.452 0.423 N1 0DG 19 0DG C2 C2 C 0 1 N N N 4.426 -0.360 0.682 -4.972 0.646 0.916 C2 0DG 20 0DG N2 N2 N 0 1 N N N 3.722 0.774 0.753 -5.699 1.592 1.594 N2 0DG 21 0DG N3 N3 N 0 1 N N N 5.641 -0.348 0.160 -3.679 0.825 0.762 N3 0DG 22 0DG C4 C4 C 0 1 Y N N 6.206 -1.573 0.170 -2.929 -0.074 0.113 C4 0DG 23 0DG HOP3 HOP3 H 0 0 N N N 3.950 -0.457 -4.070 6.274 0.841 0.987 HOP3 0DG 24 0DG HOP2 HOP2 H 0 0 N N N 4.587 2.476 -6.154 6.159 -2.264 1.547 HOP2 0DG 25 0DG "H5'" "H5'1" H 0 1 N N N 7.057 2.314 -2.972 3.693 1.564 -0.703 "H5'" 0DG 26 0DG "H5''" "H5'2" H 0 0 N N N 6.172 0.834 -2.459 2.868 0.147 -1.395 "H5''" 0DG 27 0DG "H4'" "H4'" H 0 1 N N N 8.962 0.704 -3.520 1.816 1.788 0.962 "H4'" 0DG 28 0DG "H3'" "H3'" H 0 1 N N N 8.714 2.314 -1.320 1.434 1.975 -2.032 "H3'" 0DG 29 0DG "HO3'" H3T H 0 0 N Y N 10.799 1.604 -0.840 0.937 4.205 -1.335 "HO3'" 0DG 30 0DG "H2'" "H2'1" H 0 1 N N N 9.175 0.436 0.568 -1.011 2.797 -0.655 "H2'" 0DG 31 0DG "H2''" "H2'2" H 0 0 N N N 7.501 0.726 0.088 -0.829 1.523 -1.902 "H2''" 0DG 32 0DG "H1'" "H1'" H 0 1 N N N 9.408 -1.451 -0.779 -0.778 1.273 1.112 "H1'" 0DG 33 0DG H8 H8 H 0 1 N N N 8.513 -3.779 -0.363 -0.469 -1.670 -1.278 H8 0DG 34 0DG H1 H1 H 0 1 N N N 2.890 -1.383 1.546 -6.567 -0.553 0.554 H1 0DG 35 0DG H21 H21 H 0 1 N N N 4.114 1.628 0.412 -6.654 1.474 1.716 H21 0DG 36 0DG H22 H22 H 0 1 N N N 2.803 0.768 1.147 -5.258 2.379 1.951 H22 0DG 37 # 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 0DG OP3 P SING N N 1 0DG OP3 HOP3 SING N N 2 0DG P OP1 DOUB N N 3 0DG P OP2 SING N N 4 0DG P "O5'" SING N N 5 0DG OP2 HOP2 SING N N 6 0DG "O5'" "C5'" SING N N 7 0DG "C5'" "C4'" SING N N 8 0DG "C5'" "H5'" SING N N 9 0DG "C5'" "H5''" SING N N 10 0DG "C4'" "O4'" SING N N 11 0DG "C4'" "C3'" SING N N 12 0DG "C4'" "H4'" SING N N 13 0DG "O4'" "C1'" SING N N 14 0DG "C3'" "O3'" SING N N 15 0DG "C3'" "C2'" SING N N 16 0DG "C3'" "H3'" SING N N 17 0DG "O3'" "HO3'" SING N N 18 0DG "C2'" "C1'" SING N N 19 0DG "C2'" "H2'" SING N N 20 0DG "C2'" "H2''" SING N N 21 0DG "C1'" N9 SING N N 22 0DG "C1'" "H1'" SING N N 23 0DG N9 C8 SING Y N 24 0DG N9 C4 SING Y N 25 0DG C8 N7 DOUB Y N 26 0DG C8 H8 SING N N 27 0DG N7 C5 SING Y N 28 0DG C5 C6 SING N N 29 0DG C5 C4 DOUB Y N 30 0DG C6 O6 DOUB N N 31 0DG C6 N1 SING N N 32 0DG N1 C2 SING N N 33 0DG N1 H1 SING N N 34 0DG C2 N2 SING N N 35 0DG C2 N3 DOUB N N 36 0DG N2 H21 SING N N 37 0DG N2 H22 SING N N 38 0DG N3 C4 SING N N 39 # 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 0DG SMILES ACDLabs 11.02 "O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O" 0DG SMILES_CANONICAL CACTVS 3.352 "NC1=Nc2n(cnc2C(=O)N1)[C@@H]3C[C@@H](O)[C@H](CO[P](O)(O)=O)O3" 0DG SMILES CACTVS 3.352 "NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3" 0DG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1nc2c(n1[C@@H]3C[C@H]([C@@H](O3)COP(=O)(O)O)O)N=C(NC2=O)N" 0DG SMILES "OpenEye OEToolkits" 1.7.0 "c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C(NC2=O)N" 0DG InChI InChI 1.03 "InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m1/s1" 0DG InChIKey InChI 1.03 LTFMZDNNPPEQNG-SRQIZXRXSA-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 0DG "SYSTEMATIC NAME" ACDLabs 11.02 "2-amino-9-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)-1,9-dihydro-6H-purin-6-one" 0DG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(2S,3R,5S)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-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 0DG "Create component" 2000-07-16 RCSB 0DG "Modify descriptor" 2011-06-04 RCSB #