data_H5V # _chem_comp.id H5V _chem_comp.name "7-(2-C-methyl-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-11 _chem_comp.pdbx_modified_date 2019-06-07 _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 280.280 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H5V _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 6DO2 _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 H5V O3 O1 O 0 1 N N N -32.143 -5.053 -41.447 3.532 2.035 0.205 O3 H5V 1 H5V O4 O2 O 0 1 N N N -28.523 -6.633 -38.771 4.466 -2.185 -0.972 O4 H5V 2 H5V C9 C1 C 0 1 N N R -30.761 -3.150 -40.693 1.307 1.075 0.533 C9 H5V 3 H5V C10 C2 C 0 1 N N R -31.101 -3.329 -39.199 0.810 0.064 -0.523 C10 H5V 4 H5V C11 C3 C 0 1 N N R -30.821 -4.626 -41.112 2.835 0.846 0.583 C11 H5V 5 H5V C12 C4 C 0 1 N N R -30.273 -5.388 -39.851 3.079 -0.276 -0.450 C12 H5V 6 H5V C13 C5 C 0 1 N N N -29.429 -2.489 -41.019 0.677 0.781 1.896 C13 H5V 7 H5V C14 C6 C 0 1 N N N -28.870 -5.937 -39.963 4.174 -1.225 0.044 C14 H5V 8 H5V C15 C7 C 0 1 Y N N -31.928 -1.618 -37.541 -1.698 0.087 -0.375 C15 H5V 9 H5V O1 O3 O 0 1 N N N -30.323 -4.413 -38.771 1.817 -0.971 -0.545 O1 H5V 10 H5V O2 O4 O 0 1 N N N -31.868 -2.409 -41.233 1.014 2.412 0.123 O2 H5V 11 H5V N5 N1 N 0 1 Y N N -30.930 -2.230 -38.263 -0.485 -0.493 -0.126 N5 H5V 12 H5V N6 N2 N 0 1 Y N N -33.233 -1.939 -37.556 -2.086 1.210 -0.978 N6 H5V 13 H5V N7 N3 N 0 1 Y N N -33.565 -0.056 -36.095 -4.318 0.749 -0.580 N7 H5V 14 H5V N8 N4 N 0 1 N N N -31.864 1.383 -35.489 -5.035 -1.189 0.558 N8 H5V 15 H5V C16 C8 C 0 1 Y N N -29.739 -1.579 -37.978 -0.660 -1.673 0.550 C16 H5V 16 H5V C17 C9 C 0 1 Y N N -31.354 -0.557 -36.826 -2.683 -0.760 0.165 C17 H5V 17 H5V C18 C10 C 0 1 Y N N -29.955 -0.566 -37.113 -1.969 -1.890 0.757 C18 H5V 18 H5V C19 C11 C 0 1 Y N N -32.251 0.254 -36.095 -4.031 -0.390 0.043 C19 H5V 19 H5V C20 C12 C 0 1 Y N N -33.971 -1.099 -36.825 -3.362 1.520 -1.066 C20 H5V 20 H5V HO3 H1 H 0 1 N N N -32.126 -5.969 -41.698 4.494 1.948 0.218 HO3 H5V 21 H5V HO4 H2 H 0 1 N N N -27.640 -6.975 -38.849 5.153 -2.821 -0.728 HO4 H5V 22 H5V HC10 H3 H 0 0 N N N -32.158 -3.632 -39.158 0.735 0.541 -1.500 HC10 H5V 23 H5V HC11 H4 H 0 0 N N N -30.133 -4.793 -41.954 3.141 0.526 1.579 HC11 H5V 24 H5V HC12 H5 H 0 0 N N N -30.961 -6.217 -39.629 3.353 0.149 -1.415 HC12 H5V 25 H5V H13A H6 H 0 0 N N N -28.609 -3.084 -40.590 0.950 -0.226 2.213 H13A H5V 26 H5V H13C H7 H 0 0 N N N -29.307 -2.430 -42.111 1.038 1.503 2.628 H13C H5V 27 H5V H13B H8 H 0 0 N N N -29.409 -1.475 -40.592 -0.408 0.855 1.818 H13B H5V 28 H5V H14A H9 H 0 0 N N N -28.816 -6.628 -40.817 3.830 -1.739 0.942 H14A H5V 29 H5V H14B H10 H 0 0 N N N -28.165 -5.107 -40.118 5.073 -0.654 0.274 H14B H5V 30 H5V HO2 H11 H 0 1 N N N -31.806 -1.502 -40.959 1.305 3.089 0.750 HO2 H5V 31 H5V HN8A H12 H 0 0 N N N -32.663 1.848 -35.107 -4.812 -2.018 1.010 HN8A H5V 32 H5V HN8B H13 H 0 0 N N N -31.223 1.164 -34.753 -5.963 -0.922 0.467 HN8B H5V 33 H5V HC16 H14 H 0 0 N N N -28.776 -1.845 -38.389 0.137 -2.329 0.869 HC16 H5V 34 H5V HC18 H15 H 0 0 N N N -29.212 0.109 -36.714 -2.409 -2.737 1.262 HC18 H5V 35 H5V HC20 H16 H 0 0 N N N -35.034 -1.287 -36.824 -3.638 2.438 -1.562 HC20 H5V 36 # # 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 H5V O3 C11 SING N N 1 H5V O2 C9 SING N N 2 H5V C11 C9 SING N N 3 H5V C11 C12 SING N N 4 H5V C13 C9 SING N N 5 H5V C9 C10 SING N N 6 H5V C14 C12 SING N N 7 H5V C14 O4 SING N N 8 H5V C12 O1 SING N N 9 H5V C10 O1 SING N N 10 H5V C10 N5 SING N N 11 H5V N5 C16 SING Y N 12 H5V N5 C15 SING Y N 13 H5V C16 C18 DOUB Y N 14 H5V N6 C15 DOUB Y N 15 H5V N6 C20 SING Y N 16 H5V C15 C17 SING Y N 17 H5V C18 C17 SING Y N 18 H5V C17 C19 DOUB Y N 19 H5V C20 N7 DOUB Y N 20 H5V C19 N7 SING Y N 21 H5V C19 N8 SING N N 22 H5V O3 HO3 SING N N 23 H5V O4 HO4 SING N N 24 H5V C10 HC10 SING N N 25 H5V C11 HC11 SING N N 26 H5V C12 HC12 SING N N 27 H5V C13 H13A SING N N 28 H5V C13 H13C SING N N 29 H5V C13 H13B SING N N 30 H5V C14 H14A SING N N 31 H5V C14 H14B SING N N 32 H5V O2 HO2 SING N N 33 H5V N8 HN8A SING N N 34 H5V N8 HN8B SING N N 35 H5V C16 HC16 SING N N 36 H5V C18 HC18 SING N N 37 H5V C20 HC20 SING N N 38 # # 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 H5V SMILES ACDLabs 12.01 "OC1C(C(OC1CO)n3c2c(c(ncn2)N)cc3)(C)O" H5V InChI InChI 1.03 "InChI=1S/C12H16N4O4/c1-12(19)8(18)7(4-17)20-11(12)16-3-2-6-9(13)14-5-15-10(6)16/h2-3,5,7-8,11,17-19H,4H2,1H3,(H2,13,14,15)/t7-,8-,11-,12-/m1/s1" H5V InChIKey InChI 1.03 IRZRJANZDIOOIF-GAJNKVMBSA-N H5V SMILES_CANONICAL CACTVS 3.385 "C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n2ccc3c(N)ncnc23" H5V SMILES CACTVS 3.385 "C[C]1(O)[CH](O)[CH](CO)O[CH]1n2ccc3c(N)ncnc23" H5V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]1([C@@H]([C@H](O[C@H]1n2ccc3c2ncnc3N)CO)O)O" H5V SMILES "OpenEye OEToolkits" 2.0.6 "CC1(C(C(OC1n2ccc3c2ncnc3N)CO)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 H5V "SYSTEMATIC NAME" ACDLabs 12.01 "7-(2-C-methyl-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine" H5V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{R},4~{R},5~{R})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyl-oxolane-3,4-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H5V "Create component" 2018-06-11 RCSB H5V "Initial release" 2019-06-12 RCSB ##