data_ZJB # _chem_comp.id ZJB _chem_comp.name "(2R,3R,4S,5R)-2-(3-AMINO-5-METHYL-1,4,5,6,8-PENTAAZAACENAPHTHYLEN-1(5H)-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H16 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-22 _chem_comp.pdbx_modified_date 2016-09-30 _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 320.304 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZJB _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 5AQG _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 ZJB C C C 0 1 N N N 31.093 -18.750 106.260 4.541 1.645 -0.077 C ZJB 1 ZJB N N N 0 1 Y N N 33.625 -20.275 109.261 0.271 -0.109 0.254 N ZJB 2 ZJB O O O 0 1 N N N 32.340 -18.590 108.302 2.474 0.677 0.755 O ZJB 3 ZJB C1 C1 C 0 1 N N R 32.200 -18.014 106.985 3.833 0.375 0.397 C1 ZJB 4 ZJB N1 N1 N 0 1 N N N 32.435 -24.495 109.032 -2.435 3.424 -0.673 N1 ZJB 5 ZJB O1 O1 O 0 1 N N N 35.683 -19.188 107.233 2.039 -2.325 -1.168 O1 ZJB 6 ZJB C2 C2 C 0 1 N N R 33.663 -19.038 108.500 1.680 -0.479 0.408 C2 ZJB 7 ZJB N2 N2 N 0 1 N N N 33.580 -24.466 111.162 -3.868 1.592 -0.352 N2 ZJB 8 ZJB O2 O2 O 0 1 N N N 34.296 -16.846 106.526 4.469 -1.855 -0.367 O2 ZJB 9 ZJB C3 C3 C 0 1 N N R 34.263 -19.218 107.116 2.277 -0.934 -0.947 C3 ZJB 10 ZJB N3 N3 N 0 1 N N N 34.314 -23.703 112.141 -4.192 0.256 -0.078 N3 ZJB 11 ZJB O3 O3 O 0 1 N N N 31.004 -18.384 104.894 4.667 2.556 1.017 O3 ZJB 12 ZJB C4 C4 C 0 1 N N S 33.592 -18.071 106.352 3.787 -0.658 -0.746 C4 ZJB 13 ZJB N4 N4 N 0 1 Y N N 34.917 -19.616 111.356 -1.026 -2.260 0.648 N4 ZJB 14 ZJB C5 C5 C 0 1 Y N N 33.036 -21.488 108.832 -0.178 1.166 -0.051 C5 ZJB 15 ZJB N5 N5 N 0 1 Y N N 35.151 -21.433 112.883 -3.356 -1.957 0.454 N5 ZJB 16 ZJB C6 C6 C 0 1 Y N N 33.304 -22.433 109.763 -1.522 1.171 -0.128 C6 ZJB 17 ZJB C7 C7 C 0 1 N N N 33.100 -23.825 110.015 -2.653 2.080 -0.391 C7 ZJB 18 ZJB C8 C8 C 0 1 Y N N 34.543 -22.323 112.000 -3.209 -0.666 0.178 C8 ZJB 19 ZJB C9 C9 C 0 1 Y N N 34.047 -21.793 110.794 -1.904 -0.210 0.153 C9 ZJB 20 ZJB C10 C10 C 0 1 Y N N 34.249 -20.451 110.492 -0.776 -0.974 0.384 C10 ZJB 21 ZJB C11 C11 C 0 1 Y N N 35.296 -20.182 112.502 -2.273 -2.695 0.675 C11 ZJB 22 ZJB C12 C12 C 0 1 N N N 34.850 -24.448 113.297 -5.597 -0.160 -0.065 C12 ZJB 23 ZJB H H H 0 1 N N N 30.136 -18.519 106.750 5.531 1.390 -0.454 H ZJB 24 ZJB HA HA H 0 1 N N N 31.287 -19.831 106.324 3.958 2.111 -0.872 HA ZJB 25 ZJB H1 H1 H 0 1 N N N 31.909 -16.957 107.080 4.358 -0.044 1.256 H1 ZJB 26 ZJB HN1 HN1 H 0 1 N N N 32.276 -25.479 109.117 -1.531 3.774 -0.699 HN1 ZJB 27 ZJB HN1A HN1A H 0 0 N N N 32.106 -24.003 108.226 -3.188 4.012 -0.844 HN1A ZJB 28 ZJB HO1 HO1 H 0 1 N N N 36.074 -19.299 106.375 2.393 -2.658 -2.004 HO1 ZJB 29 ZJB H2 H2 H 0 1 N N N 34.247 -18.282 109.046 1.790 -1.260 1.161 H2 ZJB 30 ZJB HO2 HO2 H 0 1 N N N 35.154 -16.913 106.123 5.407 -1.728 -0.171 HO2 ZJB 31 ZJB H3 H3 H 0 1 N N N 33.928 -20.177 106.695 1.878 -0.338 -1.768 H3 ZJB 32 ZJB HO3 HO3 H 0 1 N N N 30.299 -18.869 104.481 5.108 3.386 0.788 HO3 ZJB 33 ZJB H4 H4 H 0 1 N N N 33.506 -18.335 105.288 4.225 -0.242 -1.653 H4 ZJB 34 ZJB H5 H5 H 0 1 N N N 32.472 -21.634 107.922 0.456 2.027 -0.204 H5 ZJB 35 ZJB H11 H11 H 0 1 N N N 35.786 -19.529 113.209 -2.426 -3.742 0.893 H11 ZJB 36 ZJB H12 H12 H 0 1 N N N 34.582 -25.511 113.205 -6.232 0.697 -0.288 H12 ZJB 37 ZJB H12A H12A H 0 0 N N N 35.945 -24.347 113.322 -5.753 -0.934 -0.817 H12A ZJB 38 ZJB H12B H12B H 0 0 N N N 34.423 -24.041 114.225 -5.850 -0.554 0.919 H12B ZJB 39 # 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 ZJB O3 C SING N N 1 ZJB C C1 SING N N 2 ZJB C H SING N N 3 ZJB C HA SING N N 4 ZJB C2 N SING N N 5 ZJB C5 N SING Y N 6 ZJB N C10 SING Y N 7 ZJB C1 O SING N N 8 ZJB O C2 SING N N 9 ZJB C4 C1 SING N N 10 ZJB C1 H1 SING N N 11 ZJB N1 C7 SING N N 12 ZJB N1 HN1 SING N N 13 ZJB N1 HN1A SING N N 14 ZJB C3 O1 SING N N 15 ZJB O1 HO1 SING N N 16 ZJB C3 C2 SING N N 17 ZJB C2 H2 SING N N 18 ZJB C7 N2 DOUB N N 19 ZJB N2 N3 SING N N 20 ZJB C4 O2 SING N N 21 ZJB O2 HO2 SING N N 22 ZJB C4 C3 SING N N 23 ZJB C3 H3 SING N N 24 ZJB C8 N3 SING N N 25 ZJB N3 C12 SING N N 26 ZJB O3 HO3 SING N N 27 ZJB C4 H4 SING N N 28 ZJB C10 N4 DOUB Y N 29 ZJB N4 C11 SING Y N 30 ZJB C5 C6 DOUB Y N 31 ZJB C5 H5 SING N N 32 ZJB C8 N5 SING Y N 33 ZJB C11 N5 DOUB Y N 34 ZJB C6 C7 SING N N 35 ZJB C6 C9 SING Y N 36 ZJB C9 C8 DOUB Y N 37 ZJB C10 C9 SING Y N 38 ZJB C11 H11 SING N N 39 ZJB C12 H12 SING N N 40 ZJB C12 H12A SING N N 41 ZJB C12 H12B 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 ZJB InChI InChI 1.03 "InChI=1S/C13H16N6O4/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,20-22H,3H2,1H3,(H2,14,17)/t6-,8-,9-,13-/m1/s1" ZJB InChIKey InChI 1.03 HOGVTUZUJGHKPL-HTVVRFAVSA-N ZJB SMILES_CANONICAL CACTVS 3.385 "CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c4ncnc1c24" ZJB SMILES CACTVS 3.385 "CN1N=C(N)c2cn([CH]3O[CH](CO)[CH](O)[CH]3O)c4ncnc1c24" ZJB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1c2c3c(cn(c3ncn2)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C(=N1)N" ZJB SMILES "OpenEye OEToolkits" 1.7.6 "CN1c2c3c(cn(c3ncn2)C4C(C(C(O4)CO)O)O)C(=N1)N" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZJB "Create component" 2015-09-22 EBI ZJB "Initial release" 2016-10-05 RCSB #