data_V47 # _chem_comp.id V47 _chem_comp.name "9-[7-(3-carboxyphenyl)-5,6-dideoxy-beta-D-ribo-heptodialdo-1,4-furanosyl]-9H-purin-6-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 N5 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Aminofutalosine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-23 _chem_comp.pdbx_modified_date 2021-03-01 _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 413.384 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V47 _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 6XI9 _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 V47 O4 O1 O 0 1 N N N 8.823 -23.189 7.491 1.414 4.063 0.203 O4 V47 1 V47 C4 C1 C 0 1 Y N N 13.106 -25.203 5.695 3.005 -1.148 -1.111 C4 V47 2 V47 C5 C2 C 0 1 N N R 12.396 -23.220 7.171 2.532 0.817 0.400 C5 V47 3 V47 C6 C3 C 0 1 N N R 10.862 -23.433 8.852 0.466 1.811 0.276 C6 V47 4 V47 C3 C4 C 0 1 Y N N 14.876 -24.327 4.738 5.019 -1.688 -0.518 C3 V47 5 V47 O3 O2 O 0 1 N N N 8.700 -19.525 16.015 -8.035 -0.317 -1.504 O3 V47 6 V47 C2 C5 C 0 1 Y N N 14.339 -23.411 5.649 4.637 -0.581 0.258 C2 V47 7 V47 O2 O3 O 0 1 N N N 10.349 -19.468 17.422 -8.817 -1.699 0.047 O2 V47 8 V47 C1 C6 C 0 1 Y N N 16.003 -21.882 5.065 6.681 -0.635 1.308 C1 V47 9 V47 O1 O4 O 0 1 N N N 9.921 -21.645 11.489 -3.363 1.405 -1.328 O1 V47 10 V47 N1 N1 N 0 1 Y N N 16.550 -22.733 4.182 7.086 -1.673 0.600 N1 V47 11 V47 C7 C7 C 0 1 N N N 10.491 -24.148 10.165 -0.896 1.751 -0.417 C7 V47 12 V47 N2 N2 N 0 1 Y N N 14.913 -22.189 5.793 5.493 -0.092 1.151 N2 V47 13 V47 C8 C8 C 0 1 N N N 11.315 -23.592 11.341 -1.832 0.835 0.374 C8 V47 14 V47 C9 C9 C 0 1 N N N 10.740 -22.340 12.015 -3.174 0.776 -0.309 C9 V47 15 V47 C10 C10 C 0 1 Y N N 11.234 -21.800 13.321 -4.254 -0.045 0.261 C10 V47 16 V47 C11 C11 C 0 1 Y N N 12.579 -21.926 13.660 -4.037 -0.772 1.436 C11 V47 17 V47 C12 C12 C 0 1 Y N N 13.056 -21.426 14.868 -5.050 -1.543 1.971 C12 V47 18 V47 C13 C13 C 0 1 Y N N 12.200 -20.753 15.720 -6.283 -1.601 1.352 C13 V47 19 V47 C14 C14 C 0 1 Y N N 10.848 -20.610 15.398 -6.515 -0.880 0.177 C14 V47 20 V47 C15 C15 C 0 1 N N N 9.937 -19.860 16.343 -7.835 -0.945 -0.483 C15 V47 21 V47 C16 C16 C 0 1 Y N N 10.377 -21.124 14.185 -5.500 -0.096 -0.367 C16 V47 22 V47 O O5 O 0 1 N N N 12.195 -23.742 8.460 1.133 0.533 0.186 O V47 23 V47 C17 C17 C 0 1 N N S 10.092 -23.791 7.586 1.401 2.796 -0.459 C17 V47 24 V47 C18 C18 C 0 1 N N R 10.996 -23.208 6.515 2.792 2.128 -0.375 C18 V47 25 V47 O5 O6 O 0 1 N N N 10.535 -21.895 6.101 3.706 2.961 0.340 O5 V47 26 V47 N4 N3 N 0 1 Y N N 13.265 -23.965 6.231 3.361 -0.267 -0.134 N4 V47 27 V47 N3 N4 N 0 1 Y N N 14.103 -25.453 4.786 3.979 -1.981 -1.335 N3 V47 28 V47 C C19 C 0 1 Y N N 15.996 -23.938 4.005 6.301 -2.229 -0.317 C V47 29 V47 N N5 N 0 1 N N N 16.550 -24.758 3.114 6.733 -3.318 -1.054 N V47 30 V47 H1 H1 H 0 1 N N N 8.251 -23.549 8.158 1.986 4.720 -0.217 H1 V47 31 V47 H2 H2 H 0 1 N N N 12.312 -25.890 5.947 2.053 -1.156 -1.621 H2 V47 32 V47 H3 H3 H 0 1 N N N 12.751 -22.181 7.237 2.733 0.959 1.462 H3 V47 33 V47 H4 H4 H 0 1 N N N 10.768 -22.349 9.016 0.348 2.104 1.319 H4 V47 34 V47 H5 H5 H 0 1 N N N 9.670 -18.965 17.857 -9.663 -1.709 -0.421 H5 V47 35 V47 H6 H6 H 0 1 N N N 16.456 -20.911 5.197 7.352 -0.213 2.042 H6 V47 36 V47 H7 H7 H 0 1 N N N 9.421 -23.994 10.370 -1.324 2.753 -0.465 H7 V47 37 V47 H8 H8 H 0 1 N N N 10.693 -25.224 10.060 -0.773 1.360 -1.427 H8 V47 38 V47 H9 H9 H 0 1 N N N 11.394 -24.381 12.103 -1.404 -0.167 0.421 H9 V47 39 V47 H10 H10 H 0 1 N N N 12.318 -23.344 10.965 -1.955 1.225 1.384 H10 V47 40 V47 H11 H11 H 0 1 N N N 13.258 -22.417 12.979 -3.076 -0.731 1.926 H11 V47 41 V47 H12 H12 H 0 1 N N N 14.092 -21.563 15.139 -4.878 -2.102 2.878 H12 V47 42 V47 H13 H13 H 0 1 N N N 12.579 -20.335 16.641 -7.071 -2.206 1.776 H13 V47 43 V47 H14 H14 H 0 1 N N N 9.339 -20.995 13.916 -5.675 0.466 -1.273 H14 V47 44 V47 H15 H15 H 0 1 N N N 10.034 -24.884 7.477 1.093 2.913 -1.498 H15 V47 45 V47 H16 H16 H 0 1 N N N 11.009 -23.888 5.651 3.172 1.912 -1.374 H16 V47 46 V47 H17 H17 H 0 1 N N N 9.673 -21.971 5.710 3.905 3.797 -0.102 H17 V47 47 V47 H18 H18 H 0 1 N N N 17.341 -24.311 2.695 7.619 -3.684 -0.904 H18 V47 48 V47 H19 H19 H 0 1 N N N 16.845 -25.597 3.571 6.151 -3.715 -1.720 H19 V47 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 V47 N C SING N N 1 V47 C N1 DOUB Y N 2 V47 C C3 SING Y N 3 V47 N1 C1 SING Y N 4 V47 C3 N3 SING Y N 5 V47 C3 C2 DOUB Y N 6 V47 N3 C4 DOUB Y N 7 V47 C1 N2 DOUB Y N 8 V47 C2 N2 SING Y N 9 V47 C2 N4 SING Y N 10 V47 C4 N4 SING Y N 11 V47 O5 C18 SING N N 12 V47 N4 C5 SING N N 13 V47 C18 C5 SING N N 14 V47 C18 C17 SING N N 15 V47 C5 O SING N N 16 V47 O4 C17 SING N N 17 V47 C17 C6 SING N N 18 V47 O C6 SING N N 19 V47 C6 C7 SING N N 20 V47 C7 C8 SING N N 21 V47 C8 C9 SING N N 22 V47 O1 C9 DOUB N N 23 V47 C9 C10 SING N N 24 V47 C10 C11 DOUB Y N 25 V47 C10 C16 SING Y N 26 V47 C11 C12 SING Y N 27 V47 C16 C14 DOUB Y N 28 V47 C12 C13 DOUB Y N 29 V47 C14 C13 SING Y N 30 V47 C14 C15 SING N N 31 V47 O3 C15 DOUB N N 32 V47 C15 O2 SING N N 33 V47 O4 H1 SING N N 34 V47 C4 H2 SING N N 35 V47 C5 H3 SING N N 36 V47 C6 H4 SING N N 37 V47 O2 H5 SING N N 38 V47 C1 H6 SING N N 39 V47 C7 H7 SING N N 40 V47 C7 H8 SING N N 41 V47 C8 H9 SING N N 42 V47 C8 H10 SING N N 43 V47 C11 H11 SING N N 44 V47 C12 H12 SING N N 45 V47 C13 H13 SING N N 46 V47 C16 H14 SING N N 47 V47 C17 H15 SING N N 48 V47 C18 H16 SING N N 49 V47 O5 H17 SING N N 50 V47 N H18 SING N N 51 V47 N H19 SING N N 52 # # 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 V47 SMILES ACDLabs 12.01 "OC2C(CCC(=O)c1cccc(C(=O)O)c1)OC(C2O)n4cnc3c4ncnc3N" V47 InChI InChI 1.03 "InChI=1S/C19H19N5O6/c20-16-13-17(22-7-21-16)24(8-23-13)18-15(27)14(26)12(30-18)5-4-11(25)9-2-1-3-10(6-9)19(28)29/h1-3,6-8,12,14-15,18,26-27H,4-5H2,(H,28,29)(H2,20,21,22)/t12-,14-,15-,18-/m1/s1" V47 InChIKey InChI 1.03 JSTYUEOJPRFLHR-SCFUHWHPSA-N V47 SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CCC(=O)c4cccc(c4)C(O)=O)[C@@H](O)[C@H]3O" V47 SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CCC(=O)c4cccc(c4)C(O)=O)[CH](O)[CH]3O" V47 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(=O)O)C(=O)CC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O" V47 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(=O)O)C(=O)CCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O" # # 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 V47 "SYSTEMATIC NAME" ACDLabs 12.01 "9-[7-(3-carboxyphenyl)-5,6-dideoxy-beta-D-ribo-heptodialdo-1,4-furanosyl]-9H-purin-6-amine" V47 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propanoyl]benzoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site V47 "Create component" 2020-06-23 RCSB V47 "Initial release" 2020-07-15 RCSB V47 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id V47 _pdbx_chem_comp_synonyms.name Aminofutalosine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##