data_CL4 # _chem_comp.id CL4 _chem_comp.name "N-{3-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YL]-ALLYL}-2,3-DIHYDROXY-5-NITRO-BENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 N7 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-09-06 _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 473.396 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CL4 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1JR4 _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 CL4 C1 C1 C 0 1 N N N 40.457 11.103 17.940 -0.326 -2.478 -0.969 C1 CL4 1 CL4 C2 C2 C 0 1 N N N 40.813 10.926 19.377 -1.806 -2.733 -1.082 C2 CL4 2 CL4 N3 N3 N 0 1 N N N 39.632 10.573 20.128 -2.542 -1.535 -0.670 N3 CL4 3 CL4 C4 C4 C 0 1 N N N 41.307 11.699 17.115 0.425 -3.279 -0.255 C4 CL4 4 CL4 C5 C5 C 0 1 N N R 40.962 11.903 15.708 1.906 -3.023 -0.142 C5 CL4 5 CL4 O6 O6 O 0 1 N N N 41.379 13.252 15.357 2.249 -1.769 -0.770 O6 CL4 6 CL4 C7 C7 C 0 1 N N S 41.776 10.964 14.847 2.312 -2.848 1.338 C7 CL4 7 CL4 O8 O8 O 0 1 N N N 41.101 10.737 13.605 2.847 -4.067 1.859 O8 CL4 8 CL4 C9 C9 C 0 1 N N R 43.059 11.753 14.621 3.401 -1.750 1.302 C9 CL4 9 CL4 O10 O10 O 0 1 N N N 43.601 11.371 13.366 4.640 -2.256 1.801 O10 CL4 10 CL4 C11 C11 C 0 1 N N R 42.583 13.232 14.561 3.519 -1.391 -0.196 C11 CL4 11 CL4 N12 N12 N 0 1 Y N N 43.593 14.149 15.151 3.745 0.047 -0.360 N12 CL4 12 CL4 C13 C13 C 0 1 Y N N 44.290 13.868 16.336 2.787 0.996 -0.562 C13 CL4 13 CL4 N14 N14 N 0 1 Y N N 45.105 14.848 16.696 3.339 2.170 -0.664 N14 CL4 14 CL4 C15 C15 C 0 1 Y N N 44.950 15.806 15.745 4.682 2.051 -0.529 C15 CL4 15 CL4 C16 C16 C 0 1 Y N N 45.551 17.095 15.578 5.762 2.949 -0.558 C16 CL4 16 CL4 N17 N17 N 0 1 N N N 46.507 17.557 16.437 5.551 4.303 -0.749 N17 CL4 17 CL4 N18 N18 N 0 1 Y N N 45.172 17.862 14.527 6.990 2.468 -0.393 N18 CL4 18 CL4 C19 C19 C 0 1 Y N N 44.251 17.381 13.645 7.200 1.178 -0.210 C19 CL4 19 CL4 N20 N20 N 0 1 Y N N 43.679 16.178 13.715 6.220 0.299 -0.182 N20 CL4 20 CL4 C21 C21 C 0 1 Y N N 44.023 15.416 14.776 4.959 0.686 -0.338 C21 CL4 21 CL4 C22 C22 C 0 1 Y N N 37.145 9.913 21.322 -6.030 -0.315 -0.300 C22 CL4 22 CL4 C23 C23 C 0 1 Y N N 35.913 9.500 21.864 -6.718 0.827 0.098 C23 CL4 23 CL4 C24 C24 C 0 1 Y N N 35.839 8.352 22.651 -6.018 1.950 0.505 C24 CL4 24 CL4 C25 C25 C 0 1 Y N N 37.023 7.631 22.890 -4.632 1.942 0.524 C25 CL4 25 CL4 C26 C26 C 0 1 Y N N 38.263 8.029 22.389 -3.937 0.817 0.138 C26 CL4 26 CL4 C27 C27 C 0 1 Y N N 38.333 9.182 21.593 -4.630 -0.325 -0.275 C27 CL4 27 CL4 O28 O28 O 0 1 N N N 34.825 10.265 21.598 -8.077 0.842 0.082 O28 CL4 28 CL4 O29 O29 O 0 1 N N N 37.139 11.033 20.548 -6.712 -1.418 -0.700 O29 CL4 29 CL4 C30 C30 C 0 1 N N N 39.622 9.587 21.046 -3.889 -1.532 -0.690 C30 CL4 30 CL4 O31 O31 O 0 1 N N N 40.682 9.102 21.415 -4.495 -2.523 -1.049 O31 CL4 31 CL4 N32 N32 N 1 1 N N N 36.941 6.408 23.689 -3.895 3.149 0.962 N32 CL4 32 CL4 O33 O33 O 0 1 N N N 35.818 5.940 23.923 -2.677 3.145 0.980 O33 CL4 33 CL4 O34 O34 O -1 1 N N N 37.966 5.892 24.170 -4.506 4.145 1.304 O34 CL4 34 CL4 HC1 HC1 H 0 1 N N N 39.507 10.746 17.571 0.117 -1.633 -1.477 HC1 CL4 35 CL4 HC21 1HC2 H 0 0 N N N 41.228 11.866 19.769 -2.055 -2.976 -2.115 HC21 CL4 36 CL4 HC22 2HC2 H 0 0 N N N 41.561 10.125 19.473 -2.081 -3.568 -0.437 HC22 CL4 37 CL4 HN3 HN3 H 0 1 N N N 38.787 11.081 19.960 -2.059 -0.744 -0.384 HN3 CL4 38 CL4 HC4 HC4 H 0 1 N N N 42.263 12.037 17.485 -0.017 -4.124 0.253 HC4 CL4 39 CL4 HC5 HC5 H 0 1 N N N 39.886 11.734 15.555 2.467 -3.841 -0.595 HC5 CL4 40 CL4 HC7 HC7 H 0 1 N N N 41.945 9.975 15.297 1.459 -2.522 1.933 HC7 CL4 41 CL4 HO8 HO8 H 0 1 N N N 40.165 10.687 13.758 2.143 -4.728 1.800 HO8 CL4 42 CL4 HC9 HC9 H 0 1 N N N 43.824 11.589 15.394 3.085 -0.880 1.878 HC9 CL4 43 CL4 H10 H10 H 0 1 N N N 42.900 11.286 12.731 4.485 -2.518 2.719 H10 CL4 44 CL4 H11 H11 H 0 1 N N N 42.424 13.568 13.526 4.328 -1.956 -0.659 H11 CL4 45 CL4 H13 H13 H 0 1 N N N 44.174 12.951 16.895 1.727 0.802 -0.627 H13 CL4 46 CL4 H171 1H17 H 0 0 N N N 46.220 18.438 16.813 6.305 4.914 -0.763 H171 CL4 47 CL4 H172 2H17 H 0 0 N N N 47.371 17.670 15.946 4.650 4.642 -0.872 H172 CL4 48 CL4 H19 H19 H 0 1 N N N 43.962 18.023 12.826 8.214 0.830 -0.080 H19 CL4 49 CL4 H24 H24 H 0 1 N N N 34.897 8.025 23.066 -6.554 2.836 0.810 H24 CL4 50 CL4 H26 H26 H 0 1 N N N 39.153 7.459 22.610 -2.858 0.817 0.156 H26 CL4 51 CL4 H28 H28 H 0 1 N N N 34.358 10.444 22.406 -8.343 1.153 -0.794 H28 CL4 52 CL4 H29 H29 H 0 1 N N N 37.138 11.803 21.104 -6.842 -1.335 -1.655 H29 CL4 53 # 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 CL4 C1 C2 SING N N 1 CL4 C1 C4 DOUB N E 2 CL4 C1 HC1 SING N N 3 CL4 C2 N3 SING N N 4 CL4 C2 HC21 SING N N 5 CL4 C2 HC22 SING N N 6 CL4 N3 C30 SING N N 7 CL4 N3 HN3 SING N N 8 CL4 C4 C5 SING N N 9 CL4 C4 HC4 SING N N 10 CL4 C5 O6 SING N N 11 CL4 C5 C7 SING N N 12 CL4 C5 HC5 SING N N 13 CL4 O6 C11 SING N N 14 CL4 C7 O8 SING N N 15 CL4 C7 C9 SING N N 16 CL4 C7 HC7 SING N N 17 CL4 O8 HO8 SING N N 18 CL4 C9 O10 SING N N 19 CL4 C9 C11 SING N N 20 CL4 C9 HC9 SING N N 21 CL4 O10 H10 SING N N 22 CL4 C11 N12 SING N N 23 CL4 C11 H11 SING N N 24 CL4 N12 C13 SING Y N 25 CL4 N12 C21 SING Y N 26 CL4 C13 N14 DOUB Y N 27 CL4 C13 H13 SING N N 28 CL4 N14 C15 SING Y N 29 CL4 C15 C16 DOUB Y N 30 CL4 C15 C21 SING Y N 31 CL4 C16 N17 SING N N 32 CL4 C16 N18 SING Y N 33 CL4 N17 H171 SING N N 34 CL4 N17 H172 SING N N 35 CL4 N18 C19 DOUB Y N 36 CL4 C19 N20 SING Y N 37 CL4 C19 H19 SING N N 38 CL4 N20 C21 DOUB Y N 39 CL4 C22 C23 DOUB Y N 40 CL4 C22 C27 SING Y N 41 CL4 C22 O29 SING N N 42 CL4 C23 C24 SING Y N 43 CL4 C23 O28 SING N N 44 CL4 C24 C25 DOUB Y N 45 CL4 C24 H24 SING N N 46 CL4 C25 C26 SING Y N 47 CL4 C25 N32 SING N N 48 CL4 C26 C27 DOUB Y N 49 CL4 C26 H26 SING N N 50 CL4 C27 C30 SING N N 51 CL4 O28 H28 SING N N 52 CL4 O29 H29 SING N N 53 CL4 C30 O31 DOUB N N 54 CL4 N32 O33 DOUB N N 55 CL4 N32 O34 SING N N 56 # 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 CL4 SMILES ACDLabs 10.04 "[O-][N+](=O)c1cc(c(O)c(O)c1)C(=O)NC/C=C/C4OC(n3cnc2c(ncnc23)N)C(O)C4O" CL4 SMILES_CANONICAL CACTVS 3.341 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](/C=C/CNC(=O)c4cc(cc(O)c4O)[N+]([O-])=O)[C@@H](O)[C@H]3O" CL4 SMILES CACTVS 3.341 "Nc1ncnc2n(cnc12)[CH]3O[CH](C=CCNC(=O)c4cc(cc(O)c4O)[N+]([O-])=O)[CH](O)[CH]3O" CL4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(cc(c(c1C(=O)NC\C=C\[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O)O)[N+](=O)[O-]" CL4 SMILES "OpenEye OEToolkits" 1.5.0 "c1c(cc(c(c1C(=O)NCC=CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O)O)[N+](=O)[O-]" CL4 InChI InChI 1.03 "InChI=1S/C19H19N7O8/c20-16-12-17(23-6-22-16)25(7-24-12)19-15(30)14(29)11(34-19)2-1-3-21-18(31)9-4-8(26(32)33)5-10(27)13(9)28/h1-2,4-7,11,14-15,19,27-30H,3H2,(H,21,31)(H2,20,22,23)/b2-1+/t11-,14-,15-,19-/m1/s1" CL4 InChIKey InChI 1.03 UHHBFOLQOQSPLU-WGRQDFERSA-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 CL4 "SYSTEMATIC NAME" ACDLabs 10.04 "9-[(5E)-5,6,7-trideoxy-7-{[(2,3-dihydroxy-5-nitrophenyl)carbonyl]amino}-beta-D-ribo-hept-5-enofuranosyl]-9H-purin-6-amine" CL4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-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 CL4 "Create component" 2001-09-06 RCSB CL4 "Modify descriptor" 2011-06-04 RCSB #