data_2ER # _chem_comp.id 2ER _chem_comp.name "[(2R,3S,4R,5R)-5-[4-AMINOCARBONYL-5-[[(Z)-[(3R,4R)-3,4-DIHYDROXY-2-OXO-5-PHOSPHONOOXY-PENTYL]IMINOMETHYL]AMINO]IMIDAZOL-1-YL]-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL DIHYDROGEN PHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H25 N5 O15 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-03 _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 577.331 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2ER _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 2Y88 _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 2ER N1 N1 N 0 1 Y N N 43.117 8.755 1.555 1.870 0.951 0.236 N1 2ER 1 2ER C2 C2 C 0 1 Y N N 44.209 8.349 0.935 2.303 2.208 -0.061 C2 2ER 2 2ER N3 N3 N 0 1 Y N N 44.134 8.583 -0.377 1.292 3.025 -0.068 N3 2ER 3 2ER C4 C4 C 0 1 Y N N 42.940 9.124 -0.598 0.157 2.334 0.223 C4 2ER 4 2ER C5 C5 C 0 1 Y N N 42.297 9.222 0.590 0.518 1.010 0.412 C5 2ER 5 2ER N6 N6 N 0 1 N N N 41.074 9.714 0.930 -0.323 -0.043 0.727 N6 2ER 6 2ER C7 C7 C 0 1 N N N 40.024 9.472 -0.072 0.182 -1.314 0.847 C7 2ER 7 2ER N8 N8 N 0 1 N N N 38.735 9.995 0.177 -0.600 -2.294 1.162 N8 2ER 8 2ER C9 C9 C 0 1 N N N 42.543 9.537 -1.956 -1.198 2.887 0.315 C9 2ER 9 2ER N9 N9 N 0 1 N N N 43.481 9.269 -2.910 -1.406 4.201 0.099 N9 2ER 10 2ER O9 O9 O 0 1 N N N 41.535 10.237 -2.199 -2.135 2.159 0.585 O9 2ER 11 2ER "O'1" "O'1" O 0 1 N N N 47.938 6.614 4.383 8.283 1.617 -1.233 "O'1" 2ER 12 2ER "O'L" "O'L" O 0 1 N N N 32.212 9.054 -2.129 -8.610 1.118 0.943 "O'L" 2ER 13 2ER "C1'" "C1'" C 0 1 N N R 42.715 8.763 2.960 2.704 -0.249 0.340 "C1'" 2ER 14 2ER C1B C1B C 0 1 N N N 38.578 10.831 1.363 -1.996 -2.030 1.521 C1B 2ER 15 2ER "C2''" "C2''" C 0 0 N N N 37.185 10.937 2.077 -2.905 -2.628 0.478 "C2''" 2ER 16 2ER "C2'" "C2'" C 0 1 N N R 42.652 7.452 3.496 2.650 -1.067 -0.976 "C2'" 2ER 17 2ER "O2'" "O2'" O 0 1 N N N 41.323 6.984 3.335 1.536 -1.962 -0.975 "O2'" 2ER 18 2ER O2B O2B O 0 1 N N N 37.180 11.476 3.193 -2.439 -3.278 -0.427 O2B 2ER 19 2ER "C3''" "C3''" C 0 0 N N R 35.986 10.620 1.189 -4.394 -2.415 0.565 "C3''" 2ER 20 2ER "C3'" "C3'" C 0 1 N N S 42.971 7.725 4.975 3.986 -1.848 -0.927 "C3'" 2ER 21 2ER "O3'" "O3'" O 0 1 N N N 41.903 8.360 5.668 3.774 -3.171 -0.429 "O3'" 2ER 22 2ER O3B O3B O 0 1 N N N 35.627 11.980 1.132 -5.064 -3.411 -0.211 O3B 2ER 23 2ER "C4'" "C4'" C 0 1 N N R 44.116 8.687 4.876 4.861 -1.038 0.048 "C4'" 2ER 24 2ER "O4'" "O4'" O 0 1 N N N 43.978 9.264 3.583 4.097 0.109 0.457 "O4'" 2ER 25 2ER C4B C4B C 0 1 N N R 34.906 9.764 1.849 -4.743 -1.027 0.024 C4B 2ER 26 2ER O4B O4B O 0 1 N N N 35.243 8.376 1.579 -4.015 -0.036 0.752 O4B 2ER 27 2ER "C5'" "C5'" C 0 1 N N N 45.348 7.741 5.038 6.143 -0.586 -0.655 "C5'" 2ER 28 2ER C5B C5B C 0 1 N N N 33.562 10.081 1.204 -6.244 -0.779 0.186 C5B 2ER 29 2ER "O6'" "O6'" O 0 1 N N N 46.473 8.530 5.058 7.000 0.062 0.286 "O6'" 2ER 30 2ER O6B O6B O 0 1 N N N 33.586 9.662 -0.238 -6.589 0.467 -0.423 O6B 2ER 31 2ER "P7'" "P7'" P 0 1 N N N 47.878 7.815 5.357 8.439 0.667 -0.109 "P7'" 2ER 32 2ER P7B P7B P 0 1 N N N 32.358 10.183 -1.145 -8.091 1.047 -0.441 P7B 2ER 33 2ER "O8'" "O8'" O 0 1 N N N 48.905 8.955 5.177 9.420 -0.530 -0.551 "O8'" 2ER 34 2ER O8B O8B O 0 1 N N N 32.761 11.508 -1.761 -9.031 0.076 -1.317 O8B 2ER 35 2ER "O9'" "O9'" O 0 1 N N N 47.735 7.254 6.733 9.066 1.434 1.160 "O9'" 2ER 36 2ER O9B O9B O 0 1 N N N 31.181 10.264 -0.216 -8.089 2.520 -1.090 O9B 2ER 37 2ER H2 H2 H 0 1 N N N 45.053 7.888 1.425 3.328 2.484 -0.259 H2 2ER 38 2ER HN6 HN6 H 0 1 N N N 40.904 10.199 1.788 -1.270 0.117 0.862 HN6 2ER 39 2ER H7 H7 H 0 1 N N N 40.232 8.911 -0.971 1.234 -1.495 0.678 H7 2ER 40 2ER HN9 HN9 H 0 1 N N N 43.116 9.585 -3.786 -0.659 4.781 -0.117 HN9 2ER 41 2ER HN9A HN9A H 0 0 N N N 44.370 8.836 -2.761 -2.302 4.567 0.159 HN9A 2ER 42 2ER "H1'" "H1'" H 0 1 N N N 41.761 9.291 3.108 2.390 -0.861 1.185 "H1'" 2ER 43 2ER H1B H1B H 0 1 N N N 39.274 10.427 2.113 -2.212 -2.477 2.491 H1B 2ER 44 2ER H1BA H1BA H 0 0 N N N 38.751 11.849 0.984 -2.161 -0.954 1.572 H1BA 2ER 45 2ER "H2'" "H2'" H 0 1 N N N 43.316 6.703 3.040 2.616 -0.407 -1.843 "H2'" 2ER 46 2ER "HO2'" "HO2'" H 0 0 N N N 40.918 6.879 4.188 1.459 -2.496 -1.777 "HO2'" 2ER 47 2ER "H3''" "H3''" H 0 0 N N N 36.152 10.040 0.269 -4.712 -2.490 1.605 "H3''" 2ER 48 2ER "H3'" "H3'" H 0 1 N N N 43.169 6.795 5.528 4.444 -1.883 -1.916 "H3'" 2ER 49 2ER "HO3'" "HO3'" H 0 0 N N N 42.152 8.502 6.574 3.182 -3.706 -0.974 "HO3'" 2ER 50 2ER HO3B HO3B H 0 0 N N N 35.546 12.324 2.014 -4.828 -3.402 -1.149 HO3B 2ER 51 2ER "H4'" "H4'" H 0 1 N N N 44.187 9.512 5.600 5.111 -1.648 0.917 "H4'" 2ER 52 2ER H4B H4B H 0 1 N N N 34.847 9.958 2.930 -4.477 -0.971 -1.031 H4B 2ER 53 2ER HO4B HO4B H 0 0 N N N 35.317 8.244 0.641 -4.147 -0.074 1.709 HO4B 2ER 54 2ER "H5'" "H5'" H 0 1 N N N 45.268 7.171 5.976 6.653 -1.454 -1.073 "H5'" 2ER 55 2ER "H5'A" "H5'A" H 0 0 N N N 45.395 7.021 4.208 5.891 0.108 -1.457 "H5'A" 2ER 56 2ER H5B H5B H 0 1 N N N 32.765 9.536 1.731 -6.799 -1.585 -0.294 H5B 2ER 57 2ER H5BA H5BA H 0 0 N N N 33.371 11.162 1.268 -6.494 -0.747 1.247 H5BA 2ER 58 2ER "HO8'" "HO8'" H 0 0 N N N 49.116 9.329 6.025 9.569 -1.192 0.138 "HO8'" 2ER 59 2ER HO8B HO8B H 0 0 N N N 32.845 12.163 -1.078 -8.750 -0.018 -2.237 HO8B 2ER 60 2ER "HO9'" "HO9'" H 0 0 N N N 47.705 6.306 6.687 9.934 1.825 0.993 "HO9'" 2ER 61 2ER HO9B HO9B H 0 0 N N N 31.487 10.281 0.683 -8.963 2.932 -1.133 HO9B 2ER 62 # 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 2ER C5 N1 SING Y N 1 2ER C2 N1 SING Y N 2 2ER N1 "C1'" SING N N 3 2ER N3 C2 DOUB Y N 4 2ER C2 H2 SING N N 5 2ER C4 N3 SING Y N 6 2ER C9 C4 SING N N 7 2ER C4 C5 DOUB Y N 8 2ER C5 N6 SING N N 9 2ER C7 N6 SING N N 10 2ER N6 HN6 SING N N 11 2ER C7 N8 DOUB N N 12 2ER C7 H7 SING N N 13 2ER N8 C1B SING N N 14 2ER N9 C9 SING N N 15 2ER O9 C9 DOUB N N 16 2ER N9 HN9 SING N N 17 2ER N9 HN9A SING N N 18 2ER "O'1" "P7'" DOUB N N 19 2ER "O'L" P7B DOUB N N 20 2ER "C1'" "C2'" SING N N 21 2ER "C1'" "O4'" SING N N 22 2ER "C1'" "H1'" SING N N 23 2ER C1B "C2''" SING N N 24 2ER C1B H1B SING N N 25 2ER C1B H1BA SING N N 26 2ER "C3''" "C2''" SING N N 27 2ER "C2''" O2B DOUB N N 28 2ER "O2'" "C2'" SING N N 29 2ER "C2'" "C3'" SING N N 30 2ER "C2'" "H2'" SING N N 31 2ER "O2'" "HO2'" SING N N 32 2ER O3B "C3''" SING N N 33 2ER "C3''" C4B SING N N 34 2ER "C3''" "H3''" SING N N 35 2ER "C4'" "C3'" SING N N 36 2ER "C3'" "O3'" SING N N 37 2ER "C3'" "H3'" SING N N 38 2ER "O3'" "HO3'" SING N N 39 2ER O3B HO3B SING N N 40 2ER "O4'" "C4'" SING N N 41 2ER "C4'" "C5'" SING N N 42 2ER "C4'" "H4'" SING N N 43 2ER C5B C4B SING N N 44 2ER O4B C4B SING N N 45 2ER C4B H4B SING N N 46 2ER O4B HO4B SING N N 47 2ER "C5'" "O6'" SING N N 48 2ER "C5'" "H5'" SING N N 49 2ER "C5'" "H5'A" SING N N 50 2ER O6B C5B SING N N 51 2ER C5B H5B SING N N 52 2ER C5B H5BA SING N N 53 2ER "O6'" "P7'" SING N N 54 2ER P7B O6B SING N N 55 2ER "O8'" "P7'" SING N N 56 2ER "P7'" "O9'" SING N N 57 2ER O8B P7B SING N N 58 2ER P7B O9B SING N N 59 2ER "O8'" "HO8'" SING N N 60 2ER O8B HO8B SING N N 61 2ER "O9'" "HO9'" SING N N 62 2ER O9B HO9B SING N N 63 # 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 2ER SMILES_CANONICAL CACTVS 3.352 "NC(=O)c1ncn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c1NC=NCC(=O)[C@H](O)[C@H](O)CO[P](O)(O)=O" 2ER SMILES CACTVS 3.352 "NC(=O)c1ncn([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c1NC=NCC(=O)[CH](O)[CH](O)CO[P](O)(O)=O" 2ER SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N\C=N/CC(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O)C(=O)N" 2ER SMILES "OpenEye OEToolkits" 1.6.1 "c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)NC=NCC(=O)C(C(COP(=O)(O)O)O)O)C(=O)N" 2ER InChI InChI 1.03 "InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8-,10+,11-,12-,15-/m1/s1" 2ER InChIKey InChI 1.03 BLKFNHOCHNCLII-GHVQHMAVSA-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 2ER "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(2R,3S,4R,5R)-5-[4-aminocarbonyl-5-[[(Z)-[(3R,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxy-pentyl]iminomethyl]amino]imidazol-1-yl]-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2ER "Create component" 2011-02-03 EBI 2ER "Modify aromatic_flag" 2011-06-04 RCSB 2ER "Modify descriptor" 2011-06-04 RCSB #