data_610 # _chem_comp.id 610 _chem_comp.name "N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 N6 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-24 _chem_comp.pdbx_modified_date 2011-06-04 _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 458.382 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 610 _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 3OE4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 610 C1 C1 C 0 1 N N S 20.368 -30.833 13.299 -2.675 2.581 1.317 C1 610 1 610 C2 C2 C 0 1 N N R 19.055 -31.585 13.400 -3.698 1.426 1.249 C2 610 2 610 C3 C3 C 0 1 N N R 17.948 -30.506 13.406 -3.751 1.059 -0.250 C3 610 3 610 O4 O4 O 0 1 N N N 18.538 -29.477 12.563 -2.485 1.504 -0.784 O4 610 4 610 C5 C5 C 0 1 N N R 19.919 -29.699 12.286 -2.231 2.776 -0.149 C5 610 5 610 C6 C6 C 0 1 N N N 20.112 -30.218 10.917 -0.762 3.110 -0.213 C6 610 6 610 N7 N7 N 0 1 Y N N 16.750 -30.917 12.746 -3.893 -0.390 -0.417 N7 610 7 610 O8 O8 O 0 1 N N N 20.679 -30.228 14.552 -3.294 3.769 1.815 O8 610 8 610 O9 O9 O 0 1 N N N 18.896 -32.384 14.571 -4.980 1.864 1.703 O9 610 9 610 C10 C10 C 0 1 N N N 20.606 -29.475 9.962 0.043 2.385 -0.948 C10 610 10 610 C11 C11 C 0 1 Y N N 16.596 -31.486 11.447 -2.882 -1.281 -0.615 C11 610 11 610 N12 N12 N 0 1 Y N N 15.313 -31.589 11.108 -3.363 -2.486 -0.721 N12 610 12 610 C13 C13 C 0 1 N N N 20.830 -29.976 8.559 1.511 2.718 -1.012 C13 610 13 610 N14 N14 N 0 1 N N N 21.823 -29.216 7.831 2.297 1.538 -0.643 N14 610 14 610 C15 C15 C 0 1 N N N 22.629 -29.695 6.877 3.643 1.602 -0.630 C15 610 15 610 C16 C16 C 0 1 Y N N 23.665 -28.872 6.244 4.434 0.413 -0.259 C16 610 16 610 C17 C17 C 0 1 Y N N 23.705 -27.456 6.464 5.833 0.476 -0.243 C17 610 17 610 C18 C18 C 0 1 Y N N 24.760 -26.769 5.844 6.569 -0.652 0.108 C18 610 18 610 C19 C19 C 0 1 Y N N 25.727 -27.336 5.071 5.917 -1.827 0.441 C19 610 19 610 C20 C20 C 0 1 Y N N 25.674 -28.763 4.930 4.533 -1.889 0.426 C20 610 20 610 C21 C21 C 0 1 Y N N 24.647 -29.492 5.511 3.791 -0.780 0.085 C21 610 21 610 N22 N22 N 1 1 N N N 26.659 -29.387 4.140 3.849 -3.152 0.783 N22 610 22 610 O23 O23 O 0 1 N N N 22.781 -26.759 7.143 6.468 1.630 -0.570 O23 610 23 610 O24 O24 O 0 1 N N N 24.811 -25.410 6.064 7.927 -0.599 0.125 O24 610 24 610 O25 O25 O 0 1 N N N 22.502 -30.890 6.476 4.206 2.639 -0.923 O25 610 25 610 O26 O26 O 0 1 N N N 27.426 -28.754 3.475 4.502 -4.133 1.089 O26 610 26 610 O27 O27 O -1 1 N N N 26.600 -30.625 4.157 2.632 -3.209 0.771 O27 610 27 610 C28 C28 C 0 1 Y N N 15.483 -30.707 13.205 -5.069 -1.097 -0.395 C28 610 28 610 C29 C29 C 0 1 Y N N 14.567 -31.126 12.169 -4.712 -2.446 -0.598 C29 610 29 610 C30 C30 C 0 1 Y N N 13.222 -30.985 12.398 -5.730 -3.401 -0.625 C30 610 30 610 N31 N31 N 0 1 Y N N 12.771 -30.445 13.546 -6.979 -2.998 -0.465 N31 610 31 610 C32 C32 C 0 1 Y N N 13.680 -30.048 14.492 -7.273 -1.723 -0.283 C32 610 32 610 N33 N33 N 0 1 Y N N 15.010 -30.162 14.357 -6.348 -0.787 -0.237 N33 610 33 610 H1 H1 H 0 1 N N N 21.241 -31.437 13.011 -1.825 2.303 1.940 H1 610 34 610 H2 H2 H 0 1 N N N 19.012 -32.290 12.557 -3.354 0.576 1.838 H2 610 35 610 H3 H3 H 0 1 N N N 17.670 -30.232 14.434 -4.574 1.581 -0.740 H3 610 36 610 H5 H5 H 0 1 N N N 20.489 -28.763 12.382 -2.820 3.561 -0.623 H5 610 37 610 H6 H6 H 0 1 N N N 19.837 -31.240 10.699 -0.375 3.948 0.348 H6 610 38 610 HO8 HO8 H 0 1 N N N 21.502 -29.759 14.482 -2.697 4.527 1.878 HO8 610 39 610 HO9 HO9 H 0 1 N N N 18.050 -32.815 14.548 -4.991 2.164 2.622 HO9 610 40 610 H10 H10 H 0 1 N N N 20.866 -28.452 10.190 -0.345 1.547 -1.509 H10 610 41 610 H11 H11 H 0 1 N N N 17.418 -31.795 10.817 -1.835 -1.026 -0.676 H11 610 42 610 H13 H13 H 0 1 N N N 21.171 -31.020 8.617 1.770 3.026 -2.025 H13 610 43 610 H13A H13A H 0 0 N N N 19.877 -29.908 8.014 1.729 3.531 -0.319 H13A 610 44 610 HN14 HN14 H 0 0 N N N 21.915 -28.247 8.061 1.848 0.711 -0.409 HN14 610 45 610 H19 H19 H 0 1 N N N 26.492 -26.744 4.590 6.491 -2.701 0.713 H19 610 46 610 H21 H21 H 0 1 N N N 24.619 -30.564 5.385 2.713 -0.832 0.080 H21 610 47 610 HO23 HO23 H 0 0 N N N 23.023 -25.840 7.155 6.631 2.216 0.182 HO23 610 48 610 HO24 HO24 H 0 0 N N N 25.556 -25.042 5.604 8.300 -0.333 0.977 HO24 610 49 610 H30 H30 H 0 1 N N N 12.516 -31.311 11.648 -5.502 -4.446 -0.774 H30 610 50 610 H32 H32 H 0 1 N N N 13.301 -29.615 15.406 -8.307 -1.440 -0.157 H32 610 51 # 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 610 C1 C2 SING N N 1 610 C1 C5 SING N N 2 610 C1 O8 SING N N 3 610 C2 C3 SING N N 4 610 C2 O9 SING N N 5 610 C3 O4 SING N N 6 610 C3 N7 SING N N 7 610 O4 C5 SING N N 8 610 C5 C6 SING N N 9 610 C6 C10 DOUB N N 10 610 N7 C11 SING Y N 11 610 N7 C28 SING Y N 12 610 C10 C13 SING N N 13 610 C11 N12 DOUB Y E 14 610 N12 C29 SING Y N 15 610 C13 N14 SING N N 16 610 N14 C15 SING N N 17 610 C15 C16 SING N N 18 610 C15 O25 DOUB N N 19 610 C16 C17 DOUB Y N 20 610 C16 C21 SING Y N 21 610 C17 C18 SING Y N 22 610 C17 O23 SING N N 23 610 C18 C19 DOUB Y N 24 610 C18 O24 SING N N 25 610 C19 C20 SING Y N 26 610 C20 C21 DOUB Y N 27 610 C20 N22 SING N N 28 610 N22 O26 DOUB N N 29 610 N22 O27 SING N N 30 610 C28 C29 DOUB Y N 31 610 C28 N33 SING Y N 32 610 C29 C30 SING Y N 33 610 C30 N31 DOUB Y N 34 610 N31 C32 SING Y N 35 610 C32 N33 DOUB Y N 36 610 C1 H1 SING N N 37 610 C2 H2 SING N N 38 610 C3 H3 SING N N 39 610 C5 H5 SING N N 40 610 C6 H6 SING N N 41 610 O8 HO8 SING N N 42 610 O9 HO9 SING N N 43 610 C10 H10 SING N N 44 610 C11 H11 SING N N 45 610 C13 H13 SING N N 46 610 C13 H13A SING N N 47 610 N14 HN14 SING N N 48 610 C19 H19 SING N N 49 610 C21 H21 SING N N 50 610 O23 HO23 SING N N 51 610 O24 HO24 SING N N 52 610 C30 H30 SING N N 53 610 C32 H32 SING N N 54 # 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 610 SMILES ACDLabs 12.01 "[O-][N+](=O)c1cc(c(O)c(O)c1)C(=O)NC/C=C/C4OC(n3cnc2cncnc23)C(O)C4O" 610 SMILES_CANONICAL CACTVS 3.370 "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1\C=C\CNC(=O)c2cc(cc(O)c2O)[N+]([O-])=O)n3cnc4cncnc34" 610 SMILES CACTVS 3.370 "O[CH]1[CH](O)[CH](O[CH]1C=CCNC(=O)c2cc(cc(O)c2O)[N+]([O-])=O)n3cnc4cncnc34" 610 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1c(cc(c(c1C(=O)NC/C=C/[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4)O)O)O)O)[N+](=O)[O-]" 610 SMILES "OpenEye OEToolkits" 1.7.0 "c1c(cc(c(c1C(=O)NCC=CC2C(C(C(O2)n3cnc4c3ncnc4)O)O)O)O)[N+](=O)[O-]" 610 InChI InChI 1.03 "InChI=1S/C19H18N6O8/c26-12-5-9(25(31)32)4-10(14(12)27)18(30)21-3-1-2-13-15(28)16(29)19(33-13)24-8-23-11-6-20-7-22-17(11)24/h1-2,4-8,13,15-16,19,26-29H,3H2,(H,21,30)/b2-1+/t13-,15-,16-,19-/m1/s1" 610 InChIKey InChI 1.03 CNQHTUXYFHTEGE-QFIYFXBNSA-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 610 "SYSTEMATIC NAME" ACDLabs 12.01 "9-{(5E)-5,6,7-trideoxy-7-[(2,3-dihydroxy-5-nitrobenzoyl)amino]-beta-D-ribo-hept-5-enofuranosyl}-9H-purine" 610 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 610 "Create component" 2010-08-24 PDBJ 610 "Modify aromatic_flag" 2011-06-04 RCSB 610 "Modify descriptor" 2011-06-04 RCSB #