data_AHU # _chem_comp.id AHU _chem_comp.name "1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(5-IODOURACIL-1-YL)-D-ABABINO-HEXITOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 I N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 368.125 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AHU _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 1KI6 _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 AHU "C4'" C4* C 0 1 N N R 17.280 96.704 45.176 1.228 0.035 3.089 "C4'" AHU 1 AHU "C7'" C7* C 0 1 N N N 16.704 95.187 45.297 2.393 -0.947 2.967 "C7'" AHU 2 AHU "O7'" O7* O 0 1 N N N 17.703 94.050 45.244 3.625 -0.223 2.925 "O7'" AHU 3 AHU "O5'" O5* O 0 1 N N N 18.392 96.974 46.053 1.228 0.913 1.965 "O5'" AHU 4 AHU "C6'" C6* C 0 1 N N N 19.422 95.968 45.977 0.247 1.920 2.203 "C6'" AHU 5 AHU "C1'" C1* C 0 1 N N S 20.122 96.157 44.714 -1.150 1.298 2.181 "C1'" AHU 6 AHU "C2'" C2* C 0 1 N N N 19.153 96.252 43.650 -1.248 0.250 3.296 "C2'" AHU 7 AHU "C3'" C3* C 0 1 N N S 17.938 97.084 43.958 -0.089 -0.740 3.138 "C3'" AHU 8 AHU "O3'" O3* O 0 1 N N N 18.298 98.411 44.188 -0.074 -1.639 4.249 "O3'" AHU 9 AHU N1 N1 N 0 1 N N N 20.963 94.970 44.528 -1.382 0.659 0.883 N1 AHU 10 AHU C6 C6 C 0 1 N N N 20.494 93.693 44.170 -0.384 0.645 -0.052 C6 AHU 11 AHU C2 C2 C 0 1 N N N 22.260 95.208 44.706 -2.572 0.086 0.625 C2 AHU 12 AHU O2 O2 O 0 1 N N N 22.696 96.286 44.973 -3.444 0.110 1.472 O2 AHU 13 AHU N3 N3 N 0 1 N N N 23.057 94.259 44.563 -2.813 -0.502 -0.560 N3 AHU 14 AHU C4 C4 C 0 1 N N N 22.729 92.993 44.212 -1.857 -0.537 -1.509 C4 AHU 15 AHU O4 O4 O 0 1 N N N 23.708 92.267 44.101 -2.073 -1.074 -2.580 O4 AHU 16 AHU C5 C5 C 0 1 N N N 21.327 92.677 44.011 -0.598 0.056 -1.249 C5 AHU 17 AHU I I I 0 1 N N N 20.614 90.804 43.541 0.912 0.021 -2.700 I AHU 18 AHU "H4'" H4* H 0 1 N N N 16.315 97.233 45.358 1.339 0.618 4.004 "H4'" AHU 19 AHU "H7'1" 1H7* H 0 0 N N N 16.094 95.098 46.226 2.283 -1.530 2.053 "H7'1" AHU 20 AHU "H7'2" 2H7* H 0 0 N N N 15.922 95.026 44.517 2.395 -1.617 3.827 "H7'2" AHU 21 AHU "HO'7" 7HO* H 0 0 N N N 17.366 93.164 45.314 4.332 -0.878 2.848 "HO'7" AHU 22 AHU "H6'1" 1H6* H 0 0 N N N 20.104 95.976 46.858 0.425 2.377 3.177 "H6'1" AHU 23 AHU "H6'2" 2H6* H 0 0 N N N 19.029 94.932 46.106 0.316 2.684 1.428 "H6'2" AHU 24 AHU "H1'" H1* H 0 1 N N N 20.738 97.086 44.711 -1.898 2.074 2.344 "H1'" AHU 25 AHU "H2'1" 1H2* H 0 0 N N N 19.642 96.619 42.718 -1.181 0.741 4.266 "H2'1" AHU 26 AHU "H2'2" 2H2* H 0 0 N N N 18.845 95.232 43.320 -2.196 -0.280 3.216 "H2'2" AHU 27 AHU "H3'" H3* H 0 1 N N N 17.274 96.937 43.074 -0.216 -1.305 2.214 "H3'" AHU 28 AHU "HO'3" 3HO* H 0 0 N N N 18.733 98.662 43.382 0.667 -2.243 4.110 "HO'3" AHU 29 AHU H6 H6 H 0 1 N N N 19.424 93.478 44.006 0.569 1.104 0.163 H6 AHU 30 AHU HN3 HN3 H 0 1 N N N 24.023 94.531 44.741 -3.678 -0.906 -0.731 HN3 AHU 31 # 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 AHU "C4'" "C7'" SING N N 1 AHU "C4'" "O5'" SING N N 2 AHU "C4'" "C3'" SING N N 3 AHU "C4'" "H4'" SING N N 4 AHU "C7'" "O7'" SING N N 5 AHU "C7'" "H7'1" SING N N 6 AHU "C7'" "H7'2" SING N N 7 AHU "O7'" "HO'7" SING N N 8 AHU "O5'" "C6'" SING N N 9 AHU "C6'" "C1'" SING N N 10 AHU "C6'" "H6'1" SING N N 11 AHU "C6'" "H6'2" SING N N 12 AHU "C1'" "C2'" SING N N 13 AHU "C1'" N1 SING N N 14 AHU "C1'" "H1'" SING N N 15 AHU "C2'" "C3'" SING N N 16 AHU "C2'" "H2'1" SING N N 17 AHU "C2'" "H2'2" SING N N 18 AHU "C3'" "O3'" SING N N 19 AHU "C3'" "H3'" SING N N 20 AHU "O3'" "HO'3" SING N N 21 AHU N1 C6 SING N N 22 AHU N1 C2 SING N N 23 AHU C6 C5 DOUB N N 24 AHU C6 H6 SING N N 25 AHU C2 O2 DOUB N N 26 AHU C2 N3 SING N N 27 AHU N3 C4 SING N N 28 AHU N3 HN3 SING N N 29 AHU C4 O4 DOUB N N 30 AHU C4 C5 SING N N 31 AHU C5 I SING N N 32 # 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 AHU SMILES ACDLabs 10.04 "IC1=CN(C(=O)NC1=O)C2CC(O)C(OC2)CO" AHU SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1OC[C@H](C[C@@H]1O)N2C=C(I)C(=O)NC2=O" AHU SMILES CACTVS 3.341 "OC[CH]1OC[CH](C[CH]1O)N2C=C(I)C(=O)NC2=O" AHU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H](CO[C@@H]([C@H]1O)CO)N2C=C(C(=O)NC2=O)I" AHU SMILES "OpenEye OEToolkits" 1.5.0 "C1C(COC(C1O)CO)N2C=C(C(=O)NC2=O)I" AHU InChI InChI 1.03 "InChI=1S/C10H13IN2O5/c11-6-2-13(10(17)12-9(6)16)5-1-7(15)8(3-14)18-4-5/h2,5,7-8,14-15H,1,3-4H2,(H,12,16,17)/t5-,7-,8+/m0/s1" AHU InChIKey InChI 1.03 PJDQVZSBWDEYOF-APQOSEDMSA-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 AHU "SYSTEMATIC NAME" ACDLabs 10.04 "1,5-anhydro-2,3-dideoxy-2-(5-iodo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-D-arabino-hexitol" AHU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-5-iodo-pyrimidine-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AHU "Create component" 1999-07-08 EBI AHU "Modify descriptor" 2011-06-04 RCSB #