data_P7G # _chem_comp.id P7G _chem_comp.name "7-propyl, guanosine-5'-monophosphate" _chem_comp.type "RNA linking" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C13 H22 N5 O8 P" _chem_comp.mon_nstd_parent_comp_id G _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-25 _chem_comp.pdbx_modified_date 2019-04-29 _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 407.316 _chem_comp.one_letter_code G _chem_comp.three_letter_code P7G _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 6EK0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 P7G "C1'" C1 C 0 1 N N R 244.620 277.948 204.719 -0.243 1.801 -0.408 "C1'" P7G 1 P7G C2 C2 C 0 1 N N N 241.383 276.878 201.744 -1.106 -2.217 1.406 C2 P7G 2 P7G "C2'" C3 C 0 1 N N R 245.107 276.539 205.038 -0.005 2.288 1.044 "C2'" P7G 3 P7G "C3'" C4 C 0 1 N N S 246.604 276.771 205.162 1.516 2.577 1.045 "C3'" P7G 4 P7G C4 C5 C 0 1 N N N 243.368 277.776 202.553 -1.592 -0.281 0.125 C4 P7G 5 P7G "C4'" C6 C 0 1 N N R 246.655 278.112 205.861 2.057 1.753 -0.139 "C4'" P7G 6 P7G C5 C7 C 0 1 N N N 243.654 278.238 201.200 -2.824 -0.795 -0.148 C5 P7G 7 P7G "C5'" C8 C 0 1 N N N 247.938 278.887 205.717 3.118 0.767 0.355 "C5'" P7G 8 P7G C6 C9 C 0 1 N N N 242.684 277.972 200.138 -3.171 -2.058 0.381 C6 P7G 9 P7G C8 C10 C 0 1 N N N 245.430 278.915 202.542 -2.673 1.254 -1.204 C8 P7G 10 P7G N1 N1 N 0 1 N N N 241.598 277.291 200.493 -2.291 -2.724 1.143 N1 P7G 11 P7G N2 N2 N 0 1 N N N 240.255 276.193 202.009 -0.231 -2.925 2.190 N2 P7G 12 P7G N3 N3 N 0 1 N N N 242.234 277.101 202.761 -0.730 -1.008 0.913 N3 P7G 13 P7G N7 N4 N 0 1 N N N 244.815 278.879 201.246 -3.550 0.099 -0.966 N7 P7G 14 P7G N9 N5 N 0 1 N N N 244.408 278.167 203.269 -1.433 0.951 -0.478 N9 P7G 15 P7G "O2'" O1 O 0 1 N N N 244.558 276.157 206.286 -0.750 3.478 1.311 "O2'" P7G 16 P7G "O3'" O2 O 0 1 N N N 247.307 275.740 205.817 1.761 3.969 0.839 "O3'" P7G 17 P7G "O4'" O3 O 0 1 N N N 245.583 278.849 205.220 0.946 1.038 -0.705 "O4'" P7G 18 P7G "O5'" O4 O 0 1 N N N 247.997 279.528 204.455 3.696 0.090 -0.763 "O5'" P7G 19 P7G O6 O5 O 0 1 N N N 242.860 278.335 198.963 -4.270 -2.542 0.146 O6 P7G 20 P7G OP1 O6 O 0 1 N N N 248.729 281.124 202.737 5.987 -0.454 0.146 OP1 P7G 21 P7G OP2 O7 O 0 1 N N N 250.265 280.511 204.738 4.266 -2.300 0.171 OP2 P7G 22 P7G P P1 P 0 1 N N N 248.908 280.795 204.184 4.851 -1.022 -0.614 P P7G 23 P7G C71 C11 C 0 1 N N N 245.674 279.553 200.263 -4.911 -0.089 -1.476 C71 P7G 24 P7G C72 C12 C 0 1 N N N 245.007 280.701 199.535 -5.915 0.491 -0.478 C72 P7G 25 P7G C73 C13 C 0 1 N N N 245.728 280.986 198.243 -7.335 0.295 -1.011 C73 P7G 26 P7G OP3 O8 O 0 1 N Y N 248.233 281.975 205.028 5.353 -1.474 -2.075 OP3 P7G 27 P7G H1 H1 H 0 1 N N N 243.664 278.104 205.240 -0.334 2.649 -1.087 H1 P7G 28 P7G H2 H2 H 0 1 N N N 244.871 275.836 204.225 -0.253 1.507 1.762 H2 P7G 29 P7G H3 H3 H 0 1 N N N 247.010 276.901 204.148 1.967 2.245 1.981 H3 P7G 30 P7G H4 H4 H 0 1 N N N 246.432 277.973 206.929 2.489 2.418 -0.887 H4 P7G 31 P7G H5 H5 H 0 1 N N N 248.789 278.197 205.812 3.895 1.309 0.893 H5 P7G 32 P7G H6 H6 H 0 1 N N N 247.992 279.647 206.511 2.655 0.038 1.020 H6 P7G 33 P7G H7 H7 H 0 1 N N N 246.406 278.408 202.555 -2.471 1.363 -2.270 H7 P7G 34 P7G H8 H8 H 0 1 N N N 239.601 276.004 201.277 0.647 -2.562 2.386 H8 P7G 35 P7G H9 H9 H 0 1 N N N 240.071 275.873 202.938 -0.489 -3.789 2.547 H9 P7G 36 P7G H10 H10 H 0 1 N N N 242.017 276.761 203.676 0.151 -0.656 1.117 H10 P7G 37 P7G H11 H11 H 0 1 N N N 244.849 275.280 206.505 -0.634 3.822 2.208 H11 P7G 38 P7G H12 H12 H 0 1 N N N 248.231 275.959 205.854 1.390 4.540 1.526 H12 P7G 39 P7G H13 H13 H 0 1 N N N 250.911 280.579 204.045 3.517 -2.724 -0.270 H13 P7G 40 P7G H14 H14 H 0 1 N N N 245.992 278.810 199.517 -5.013 0.423 -2.433 H14 P7G 41 P7G H15 H15 H 0 1 N N N 246.557 279.945 200.789 -5.105 -1.153 -1.610 H15 P7G 42 P7G H16 H16 H 0 1 N N N 245.032 281.598 200.171 -5.812 -0.020 0.479 H16 P7G 43 P7G H17 H17 H 0 1 N N N 243.962 280.435 199.317 -5.720 1.555 -0.344 H17 P7G 44 P7G H18 H18 H 0 1 N N N 245.235 281.821 197.724 -7.438 0.807 -1.969 H18 P7G 45 P7G H19 H19 H 0 1 N N N 246.773 281.254 198.458 -7.529 -0.769 -1.145 H19 P7G 46 P7G H20 H20 H 0 1 N N N 245.703 280.091 197.604 -8.050 0.708 -0.300 H20 P7G 47 P7G H21 H21 H 0 1 N N N 247.869 282.621 204.434 6.050 -2.144 -2.061 H21 P7G 48 P7G H22 H22 H 0 1 N N N 245.545 279.941 202.921 -3.128 2.164 -0.811 H22 P7G 49 # # 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 P7G C73 C72 SING N N 1 P7G O6 C6 DOUB N N 2 P7G C72 C71 SING N N 3 P7G C6 N1 SING N N 4 P7G C6 C5 SING N N 5 P7G C71 N7 SING N N 6 P7G N1 C2 DOUB N N 7 P7G C5 N7 SING N N 8 P7G C5 C4 DOUB N N 9 P7G N7 C8 SING N N 10 P7G C2 N2 SING N N 11 P7G C2 N3 SING N N 12 P7G C8 N9 SING N N 13 P7G C4 N3 SING N N 14 P7G C4 N9 SING N N 15 P7G OP1 P DOUB N N 16 P7G N9 "C1'" SING N N 17 P7G P "O5'" SING N N 18 P7G P OP2 SING N N 19 P7G "O5'" "C5'" SING N N 20 P7G "C1'" "C2'" SING N N 21 P7G "C1'" "O4'" SING N N 22 P7G "C2'" "C3'" SING N N 23 P7G "C2'" "O2'" SING N N 24 P7G "C3'" "O3'" SING N N 25 P7G "C3'" "C4'" SING N N 26 P7G "O4'" "C4'" SING N N 27 P7G "C5'" "C4'" SING N N 28 P7G P OP3 SING N N 29 P7G "C1'" H1 SING N N 30 P7G "C2'" H2 SING N N 31 P7G "C3'" H3 SING N N 32 P7G "C4'" H4 SING N N 33 P7G "C5'" H5 SING N N 34 P7G "C5'" H6 SING N N 35 P7G C8 H7 SING N N 36 P7G N2 H8 SING N N 37 P7G N2 H9 SING N N 38 P7G N3 H10 SING N N 39 P7G "O2'" H11 SING N N 40 P7G "O3'" H12 SING N N 41 P7G OP2 H13 SING N N 42 P7G C71 H14 SING N N 43 P7G C71 H15 SING N N 44 P7G C72 H16 SING N N 45 P7G C72 H17 SING N N 46 P7G C73 H18 SING N N 47 P7G C73 H19 SING N N 48 P7G C73 H20 SING N N 49 P7G OP3 H21 SING N N 50 P7G C8 H22 SING N N 51 # # 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 P7G InChI InChI 1.03 "InChI=1S/C13H22N5O8P/c1-2-3-17-5-18(10-7(17)11(21)16-13(14)15-10)12-9(20)8(19)6(26-12)4-25-27(22,23)24/h6,8-9,12,19-20H,2-5H2,1H3,(H2,22,23,24)(H3,14,15,16,21)/t6-,8-,9-,12-/m1/s1" P7G InChIKey InChI 1.03 RYXOSWCCKYWJKM-WOUKDFQISA-N P7G SMILES_CANONICAL CACTVS 3.385 "CCCN1CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C3=C1C(=O)N=C(N)N3" P7G SMILES CACTVS 3.385 "CCCN1CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C3=C1C(=O)N=C(N)N3" P7G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCN1CN(C2=C1C(=O)N=C(N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O" P7G SMILES "OpenEye OEToolkits" 2.0.6 "CCCN1CN(C2=C1C(=O)N=C(N2)N)C3C(C(C(O3)COP(=O)(O)O)O)O" # _pdbx_chem_comp_identifier.comp_id P7G _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-7-propyl-3,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)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 P7G "Create component" 2017-09-25 EBI P7G "Initial release" 2018-01-24 RCSB P7G "Modify one letter code" 2019-04-29 EBI ##