data_KL2 # _chem_comp.id KL2 _chem_comp.name "adenosine-2',3'-vanadate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N5 O7 V" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "[(1~{R},5~{R},6~{R},8~{R})-8-(6-aminopurin-9-yl)-3,3,3-tris(oxidanyl)-2,4,7-trioxa-3$l^{5}-vanadabicyclo[3.3.0]octan-6-yl]methanol" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-03 _chem_comp.pdbx_modified_date 2021-03-13 _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 367.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KL2 _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 6RVZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 KL2 O2V O1 O 0 1 N N N -36.882 37.219 6.178 -2.239 1.983 -1.809 O2V KL2 1 KL2 V V1 V 0 1 N N N -37.805 36.528 4.576 -2.740 1.438 -0.125 V KL2 2 KL2 "O2'" O2 O 0 1 N N N -39.047 38.082 4.608 -0.988 1.065 0.316 "O2'" KL2 3 KL2 O1V O3 O 0 1 N N N -36.623 34.792 4.586 -4.516 1.667 -0.540 O1V KL2 4 KL2 O3V O4 O 0 1 N N N -37.173 37.093 2.656 -2.862 2.664 1.240 O3V KL2 5 KL2 "O3'" O5 O 0 1 N N N -39.514 35.518 4.788 -3.011 -0.354 0.219 "O3'" KL2 6 KL2 "C3'" C1 C 0 1 N N R -40.632 36.360 5.074 -1.919 -1.056 -0.381 "C3'" KL2 7 KL2 "C2'" C2 C 0 1 N N R -40.190 37.776 5.389 -0.660 -0.174 -0.319 "C2'" KL2 8 KL2 "C4'" C3 C 0 1 N N R -41.574 36.578 3.906 -1.561 -2.289 0.474 "C4'" KL2 9 KL2 "C5'" C4 C 0 1 N N N -42.567 35.428 3.763 -2.131 -3.555 -0.164 "C5'" KL2 10 KL2 "O5'" O6 O 0 1 N N N -43.466 35.406 4.879 -1.831 -4.681 0.663 "O5'" KL2 11 KL2 "O4'" O7 O 0 1 N N N -42.205 37.846 4.170 -0.120 -2.340 0.478 "O4'" KL2 12 KL2 "C1'" C5 C 0 1 N N R -41.374 38.653 5.027 0.320 -0.969 0.567 "C1'" KL2 13 KL2 N1 N1 N 0 1 Y N N -41.001 41.090 9.618 4.734 1.765 0.584 N1 KL2 14 KL2 C2 C6 C 0 1 Y N N -40.044 40.888 8.696 3.618 1.997 1.249 C2 KL2 15 KL2 N3 N2 N 0 1 Y N N -40.300 40.237 7.550 2.562 1.216 1.153 N3 KL2 16 KL2 C4 C7 C 0 1 Y N N -41.543 39.761 7.302 2.582 0.145 0.366 C4 KL2 17 KL2 C5 C8 C 0 1 Y N N -42.544 39.954 8.243 3.747 -0.146 -0.363 C5 KL2 18 KL2 C6 C9 C 0 1 Y N N -42.256 40.634 9.419 4.848 0.718 -0.227 C6 KL2 19 KL2 N6 N3 N 0 1 N N N -43.216 40.835 10.352 6.022 0.483 -0.921 N6 KL2 20 KL2 N7 N4 N 0 1 Y N N -43.664 39.389 7.765 3.504 -1.274 -1.073 N7 KL2 21 KL2 C8 C10 C 0 1 Y N N -43.355 38.870 6.563 2.293 -1.684 -0.831 C8 KL2 22 KL2 N9 N5 N 0 1 Y N N -42.072 39.086 6.274 1.683 -0.843 0.051 N9 KL2 23 KL2 H1 H1 H 0 1 N N N -37.293 36.866 6.958 -2.980 2.215 -2.384 H1 KL2 24 KL2 HOV1 H2 H 0 0 N N N -36.744 34.331 5.408 -4.749 2.572 -0.789 HOV1 KL2 25 KL2 HOV3 H3 H 0 0 N N N -37.598 37.906 2.409 -3.743 3.047 1.347 HOV3 KL2 26 KL2 "H3'" H4 H 0 1 N N N -41.202 35.962 5.927 -2.148 -1.342 -1.401 "H3'" KL2 27 KL2 "H2'" H5 H 0 1 N N N -39.974 37.868 6.464 -0.248 -0.011 -1.309 "H2'" KL2 28 KL2 "H4'" H6 H 0 1 N N N -40.980 36.645 2.982 -1.939 -2.172 1.486 "H4'" KL2 29 KL2 "H5'1" H7 H 0 0 N N N -43.143 35.559 2.835 -3.211 -3.456 -0.266 "H5'1" KL2 30 KL2 "H5'2" H8 H 0 0 N N N -42.017 34.476 3.721 -1.684 -3.698 -1.148 "H5'2" KL2 31 KL2 "HO5'" H9 H 0 0 N N N -44.078 34.687 4.779 -2.164 -5.522 0.319 "HO5'" KL2 32 KL2 "H1'" H10 H 0 1 N N N -41.014 39.538 4.482 0.270 -0.621 1.595 "H1'" KL2 33 KL2 H2 H11 H 0 1 N N N -39.046 41.258 8.881 3.568 2.859 1.898 H2 KL2 34 KL2 HN6A H12 H 0 0 N N N -42.829 41.337 11.126 6.092 -0.284 -1.510 HN6A KL2 35 KL2 HN6 H13 H 0 1 N N N -43.964 41.365 9.952 6.774 1.087 -0.818 HN6 KL2 36 KL2 H8 H14 H 0 1 N N N -44.051 38.350 5.921 1.838 -2.562 -1.265 H8 KL2 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 KL2 O3V V SING N N 1 KL2 "C5'" "C4'" SING N N 2 KL2 "C5'" "O5'" SING N N 3 KL2 "C4'" "O4'" SING N N 4 KL2 "C4'" "C3'" SING N N 5 KL2 "O4'" "C1'" SING N N 6 KL2 V O1V SING N N 7 KL2 V "O2'" SING N N 8 KL2 V "O3'" SING N N 9 KL2 V O2V SING N N 10 KL2 "O2'" "C2'" SING N N 11 KL2 "O3'" "C3'" SING N N 12 KL2 "C1'" "C2'" SING N N 13 KL2 "C1'" N9 SING N N 14 KL2 "C3'" "C2'" SING N N 15 KL2 N9 C8 SING Y N 16 KL2 N9 C4 SING Y N 17 KL2 C8 N7 DOUB Y N 18 KL2 C4 N3 DOUB Y N 19 KL2 C4 C5 SING Y N 20 KL2 N3 C2 SING Y N 21 KL2 N7 C5 SING Y N 22 KL2 C5 C6 DOUB Y N 23 KL2 C2 N1 DOUB Y N 24 KL2 C6 N1 SING Y N 25 KL2 C6 N6 SING N N 26 KL2 O2V H1 SING N N 27 KL2 O1V HOV1 SING N N 28 KL2 O3V HOV3 SING N N 29 KL2 "C3'" "H3'" SING N N 30 KL2 "C2'" "H2'" SING N N 31 KL2 "C4'" "H4'" SING N N 32 KL2 "C5'" "H5'1" SING N N 33 KL2 "C5'" "H5'2" SING N N 34 KL2 "O5'" "HO5'" SING N N 35 KL2 "C1'" "H1'" SING N N 36 KL2 C2 H2 SING N N 37 KL2 N6 HN6A SING N N 38 KL2 N6 HN6 SING N N 39 KL2 C8 H8 SING N N 40 # # 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 KL2 InChI InChI 1.03 "InChI=1S/C10H11N5O4.3H2O.V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;;;;/h2-4,6-7,10,16H,1H2,(H2,11,12,13);3*1H2;/q-2;;;;+5/p-3/t4-,6-,7-,10-;;;;/m1..../s1" KL2 InChIKey InChI 1.03 VVVFQERUKYCTSH-KWIZKVQNSA-K KL2 SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H]4O[V](O)(O)(O)O[C@@H]34" KL2 SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH]4O[V](O)(O)(O)O[CH]34" KL2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO)O[V](O4)(O)(O)O)N" KL2 SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C4C(C(O3)CO)O[V](O4)(O)(O)O)N" # _pdbx_chem_comp_identifier.comp_id KL2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "[(1~{R},5~{R},6~{R},8~{R})-8-(6-aminopurin-9-yl)-3,3,3-tris(oxidanyl)-2,4,7-trioxa-3$l^{5}-vanadabicyclo[3.3.0]octan-6-yl]methanol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KL2 "Create component" 2019-06-03 PDBE KL2 "Initial release" 2020-05-20 RCSB KL2 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KL2 _pdbx_chem_comp_synonyms.name "[(1~{R},5~{R},6~{R},8~{R})-8-(6-aminopurin-9-yl)-3,3,3-tris(oxidanyl)-2,4,7-trioxa-3$l^{5}-vanadabicyclo[3.3.0]octan-6-yl]methanol" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##