data_48O # _chem_comp.id 48O _chem_comp.name "5'-deoxy-5'-{[(2S)-2-(triaza-1,2-dien-2-ium-1-yl)propanoyl]amino}uridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H17 N6 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2015-02-12 _chem_comp.pdbx_modified_date 2015-09-11 _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 341.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 48O _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 4Y63 _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 48O N1 NAV N 0 1 N N N 14.409 19.066 9.594 -5.817 -0.718 -0.303 NAV 48O 1 48O O1 OAG O 0 1 N N N 18.276 24.635 6.826 3.772 -0.370 2.126 OAG 48O 2 48O C1 CAB C 0 1 N N N 17.693 24.058 7.740 3.731 -0.836 1.004 CAB 48O 3 48O N2 NAA N 0 1 N N N 18.227 24.097 9.026 4.578 -1.826 0.665 NAA 48O 4 48O C2 CAC C 0 1 N N N 17.601 23.459 10.091 4.546 -2.354 -0.575 CAC 48O 5 48O O2 OAH O 0 1 N N N 18.118 23.524 11.207 5.311 -3.249 -0.882 OAH 48O 6 48O C3 CAE C 0 1 N N N 16.417 22.766 9.858 3.612 -1.857 -1.517 CAE 48O 7 48O C4 CAF C 0 1 N N N 15.897 22.738 8.562 2.774 -0.864 -1.150 CAF 48O 8 48O N3 NAD N 0 1 N N N 16.553 23.394 7.499 2.836 -0.359 0.120 NAD 48O 9 48O C5 CAI C 0 1 N N R 16.021 23.390 6.107 1.924 0.715 0.519 CAI 48O 10 48O O3 OAL O 0 1 N N N 14.672 22.879 6.088 0.558 0.350 0.225 OAL 48O 11 48O C6 CAK C 0 1 N N R 16.852 22.499 5.174 2.185 1.984 -0.322 CAK 48O 12 48O O4 OAN O 0 1 N N N 16.858 23.041 3.830 3.006 2.904 0.400 OAN 48O 13 48O C7 CAJ C 0 1 N N S 16.069 21.240 5.222 0.778 2.579 -0.553 CAJ 48O 14 48O O5 OAO O 0 1 N N N 16.344 20.411 4.083 0.687 3.885 0.019 OAO 48O 15 48O C8 CAM C 0 1 N N R 14.653 21.793 5.161 -0.168 1.597 0.179 CAM 48O 16 48O C9 CAP C 0 1 N N N 13.560 20.784 5.535 -1.470 1.427 -0.606 CAP 48O 17 48O N4 NAQ N 0 1 N N N 13.852 20.176 6.834 -2.398 0.591 0.160 NAQ 48O 18 48O C10 CAR C 0 1 N N N 14.503 19.007 6.983 -3.616 0.305 -0.339 CAR 48O 19 48O O6 OAU O 0 1 N N N 14.921 18.377 6.008 -3.945 0.739 -1.423 OAU 48O 20 48O C11 CAS C 0 1 N N S 14.788 18.477 8.437 -4.570 -0.556 0.449 CAS 48O 21 48O C12 CAT C 0 1 N N N 15.503 17.145 8.630 -3.938 -1.928 0.691 CAT 48O 22 48O N5 NAW N 1 1 N N N 13.891 19.991 9.646 -6.686 -1.260 0.160 NAW 48O 23 48O H1 H1 H 0 1 N N N 19.079 24.595 9.187 5.215 -2.161 1.316 H1 48O 24 48O H2 H2 H 0 1 N N N 15.909 22.259 10.665 3.572 -2.267 -2.515 H2 48O 25 48O H3 H3 H 0 1 N N N 14.977 22.205 8.370 2.056 -0.473 -1.855 H3 48O 26 48O H4 H4 H 0 1 N N N 16.035 24.417 5.713 2.038 0.934 1.581 H4 48O 27 48O H5 H5 H 0 1 N N N 17.869 22.359 5.569 2.650 1.722 -1.273 H5 48O 28 48O H6 H6 H 0 1 N N N 17.362 23.846 3.815 3.152 3.743 -0.057 H6 48O 29 48O H7 H7 H 0 1 N N N 16.235 20.705 6.169 0.547 2.611 -1.617 H7 48O 30 48O H8 H8 H 0 1 N N N 17.231 20.077 4.141 1.303 4.525 -0.364 H8 48O 31 48O H9 H9 H 0 1 N N N 14.459 22.165 4.144 -0.378 1.953 1.188 H9 48O 32 48O H10 H10 H 0 1 N N N 12.591 21.302 5.586 -1.921 2.405 -0.779 H10 48O 33 48O H11 H11 H 0 1 N N N 13.515 19.997 4.768 -1.258 0.951 -1.564 H11 48O 34 48O H12 H12 H 0 1 N N N 13.551 20.656 7.658 -2.134 0.243 1.026 H12 48O 35 48O H14 H14 H 0 1 N N N 15.748 19.013 8.459 -4.783 -0.080 1.406 H14 48O 36 48O H15 H15 H 0 1 N N N 15.613 16.940 9.705 -3.010 -1.807 1.251 H15 48O 37 48O H16 H16 H 0 1 N N N 14.915 16.342 8.162 -4.628 -2.550 1.261 H16 48O 38 48O H17 H17 H 0 1 N N N 16.497 17.191 8.162 -3.725 -2.404 -0.266 H17 48O 39 48O NAX NAX N 0 1 N N N 13.349 20.960 9.695 -7.555 -1.803 0.623 NAX 48O 40 48O H13 H13 H 0 1 N N N 13.229 21.368 8.790 -7.645 -2.762 0.507 H13 48O 41 # 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 48O O4 C6 SING N N 1 48O O5 C7 SING N N 2 48O C8 C7 SING N N 3 48O C8 C9 SING N N 4 48O C8 O3 SING N N 5 48O C6 C7 SING N N 6 48O C6 C5 SING N N 7 48O C9 N4 SING N N 8 48O O6 C10 DOUB N N 9 48O O3 C5 SING N N 10 48O C5 N3 SING N N 11 48O O1 C1 DOUB N N 12 48O N4 C10 SING N N 13 48O C10 C11 SING N N 14 48O N3 C1 SING N N 15 48O N3 C4 SING N N 16 48O C1 N2 SING N N 17 48O C11 C12 SING N N 18 48O C4 C3 DOUB N N 19 48O N2 C2 SING N N 20 48O N1 N5 DOUB N N 21 48O C3 C2 SING N N 22 48O C2 O2 DOUB N N 23 48O N2 H1 SING N N 24 48O C3 H2 SING N N 25 48O C4 H3 SING N N 26 48O C5 H4 SING N N 27 48O C6 H5 SING N N 28 48O O4 H6 SING N N 29 48O C7 H7 SING N N 30 48O O5 H8 SING N N 31 48O C8 H9 SING N N 32 48O C9 H10 SING N N 33 48O C9 H11 SING N N 34 48O N4 H12 SING N N 35 48O C11 N1 SING N N 36 48O C11 H14 SING N N 37 48O C12 H15 SING N N 38 48O C12 H16 SING N N 39 48O C12 H17 SING N N 40 48O N5 NAX DOUB N N 41 48O NAX H13 SING N N 42 # 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 48O SMILES ACDLabs 12.01 "O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CNC(=O)C(/N=[N+]=[N@H])C" 48O InChI InChI 1.03 "InChI=1S/C12H16N6O6/c1-5(16-17-13)10(22)14-4-6-8(20)9(21)11(24-6)18-3-2-7(19)15-12(18)23/h2-3,5-6,8-9,11,13,20-21H,4H2,1H3,(H-,14,15,19,22,23)/p+1/t5-,6+,8+,9+,11+/m0/s1" 48O InChIKey InChI 1.03 BMVPLHCMGOWMGY-DANLAGSESA-O 48O SMILES_CANONICAL CACTVS 3.385 "C[C@H](N=[N+]=N)C(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O" 48O SMILES CACTVS 3.385 "C[CH](N=[N+]=N)C(=O)NC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O" 48O SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)N=[N+]=N" 48O SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(=O)NCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O)N=[N+]=N" # 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 48O "SYSTEMATIC NAME" ACDLabs 12.01 "5'-deoxy-5'-{[(2S)-2-(triaza-1,2-dien-2-ium-1-yl)propanoyl]amino}uridine" 48O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "azanylidene-[1-[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-1-oxidanylidene-propan-2-yl]imino-azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 48O "Create component" 2015-02-12 EBI 48O "Other modification" 2015-02-13 EBI 48O "Initial release" 2015-09-16 RCSB #