data_NRN # _chem_comp.id NRN _chem_comp.name "(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)cyclopentane-1,2,3-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms noraristeromycin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-31 _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 251.242 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NRN _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 5AXB _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 NRN N6 N1 N 0 1 N N N -30.774 -41.251 31.703 -4.724 1.195 -0.697 N6 NRN 1 NRN C6 C1 C 0 1 Y N N -31.168 -40.910 30.438 -3.783 0.319 -0.184 C6 NRN 2 NRN N1 N2 N 0 1 Y N N -30.274 -40.766 29.416 -4.157 -0.813 0.402 N1 NRN 3 NRN C5 C2 C 0 1 Y N N -32.512 -40.694 30.130 -2.410 0.604 -0.275 C5 NRN 4 NRN N7 N3 N 0 1 Y N N -33.655 -40.771 30.837 -1.681 1.623 -0.790 N7 NRN 5 NRN C8 C3 C 0 1 Y N N -34.688 -40.496 30.034 -0.414 1.386 -0.605 C8 NRN 6 NRN N9 N4 N 0 1 Y N N -34.202 -40.277 28.794 -0.253 0.197 0.041 N9 NRN 7 NRN C4 C4 C 0 1 Y N N -32.864 -40.409 28.823 -1.503 -0.323 0.264 C4 NRN 8 NRN N3 N5 N 0 1 Y N N -31.930 -40.274 27.835 -1.971 -1.427 0.836 N3 NRN 9 NRN C2 C5 C 0 1 Y N N -30.636 -40.453 28.160 -3.266 -1.655 0.894 C2 NRN 10 NRN C1A C6 C 0 1 N N R -34.936 -40.025 27.538 1.022 -0.414 0.426 C1A NRN 11 NRN C2A C7 C 0 1 N N S -35.884 -41.212 27.233 1.892 -0.649 -0.821 C2A NRN 12 NRN O2A O1 O 0 1 N N N -35.219 -42.337 26.649 2.211 -2.036 -0.942 O2A NRN 13 NRN C5A C8 C 0 1 N N N -35.880 -38.842 27.537 1.812 0.543 1.342 C5A NRN 14 NRN C4A C9 C 0 1 N N S -36.664 -39.172 26.249 3.288 0.345 0.917 C4A NRN 15 NRN O5A O2 O 0 1 N N N -37.891 -38.448 26.108 4.069 1.495 1.246 O5A NRN 16 NRN C3A C10 C 0 1 N N R -36.981 -40.651 26.335 3.181 0.175 -0.621 C3A NRN 17 NRN O3A O3 O 0 1 N N N -36.998 -41.185 25.010 4.313 -0.536 -1.125 O3A NRN 18 NRN H1 H1 H 0 1 N N N -29.781 -41.364 31.724 -5.668 0.985 -0.631 H1 NRN 19 NRN H2 H2 H 0 1 N N N -31.041 -40.529 32.341 -4.438 2.021 -1.118 H2 NRN 20 NRN H3 H3 H 0 1 N N N -35.727 -40.456 30.326 0.390 2.036 -0.919 H3 NRN 21 NRN H4 H4 H 0 1 N N N -29.877 -40.343 27.400 -3.614 -2.562 1.366 H4 NRN 22 NRN H5 H5 H 0 1 N N N -34.223 -39.920 26.707 0.842 -1.359 0.939 H5 NRN 23 NRN H6 H6 H 0 1 N N N -36.348 -41.520 28.182 1.366 -0.308 -1.713 H6 NRN 24 NRN H7 H7 H 0 1 N N N -34.547 -42.651 27.242 2.758 -2.249 -1.710 H7 NRN 25 NRN H8 H8 H 0 1 N N N -35.344 -37.885 27.461 1.502 1.575 1.174 H8 NRN 26 NRN H9 H9 H 0 1 N N N -36.529 -38.830 28.425 1.674 0.270 2.388 H9 NRN 27 NRN H10 H10 H 0 1 N N N -36.012 -38.992 25.381 3.704 -0.552 1.376 H10 NRN 28 NRN H11 H11 H 0 1 N N N -37.706 -37.518 26.053 4.982 1.453 0.930 H11 NRN 29 NRN H12 H12 H 0 1 N N N -37.957 -40.789 26.823 3.092 1.147 -1.106 H12 NRN 30 NRN H13 H13 H 0 1 N N N -37.196 -42.114 25.045 5.157 -0.090 -0.973 H13 NRN 31 # # 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 NRN O3A C3A SING N N 1 NRN O5A C4A SING N N 2 NRN C4A C3A SING N N 3 NRN C4A C5A SING N N 4 NRN C3A C2A SING N N 5 NRN O2A C2A SING N N 6 NRN C2A C1A SING N N 7 NRN C5A C1A SING N N 8 NRN C1A N9 SING N N 9 NRN N3 C2 DOUB Y N 10 NRN N3 C4 SING Y N 11 NRN C2 N1 SING Y N 12 NRN N9 C4 SING Y N 13 NRN N9 C8 SING Y N 14 NRN C4 C5 DOUB Y N 15 NRN N1 C6 DOUB Y N 16 NRN C8 N7 DOUB Y N 17 NRN C5 C6 SING Y N 18 NRN C5 N7 SING Y N 19 NRN C6 N6 SING N N 20 NRN N6 H1 SING N N 21 NRN N6 H2 SING N N 22 NRN C8 H3 SING N N 23 NRN C2 H4 SING N N 24 NRN C1A H5 SING N N 25 NRN C2A H6 SING N N 26 NRN O2A H7 SING N N 27 NRN C5A H8 SING N N 28 NRN C5A H9 SING N N 29 NRN C4A H10 SING N N 30 NRN O5A H11 SING N N 31 NRN C3A H12 SING N N 32 NRN O3A H13 SING N N 33 # # 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 NRN InChI InChI 1.03 "InChI=1S/C10H13N5O3/c11-9-6-10(13-2-12-9)15(3-14-6)4-1-5(16)8(18)7(4)17/h2-5,7-8,16-18H,1H2,(H2,11,12,13)/t4-,5+,7+,8-/m1/s1" NRN InChIKey InChI 1.03 VFKHECGAEJNAMV-HETMPLHPSA-N NRN SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3C[C@H](O)[C@@H](O)[C@H]3O" NRN SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](O)[CH]3O" NRN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)O)N" NRN SMILES "OpenEye OEToolkits" 1.9.2 "c1nc(c2c(n1)n(cn2)C3CC(C(C3O)O)O)N" # _pdbx_chem_comp_identifier.comp_id NRN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.9.2 _pdbx_chem_comp_identifier.identifier "(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)cyclopentane-1,2,3-triol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NRN "Create component" 2015-07-31 PDBJ NRN "Initial release" 2016-07-27 RCSB NRN "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NRN _pdbx_chem_comp_synonyms.name noraristeromycin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##