data_ZBU # _chem_comp.id ZBU _chem_comp.name "(S)-1'-(2',3'-DIHYDROXYPROPYL)-5-BROMO-URACIL" _chem_comp.type "RNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C7 H10 Br N2 O7 P" _chem_comp.mon_nstd_parent_comp_id U _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-16 _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 345.041 _chem_comp.one_letter_code U _chem_comp.three_letter_code ZBU _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 2XC6 _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 ZBU O1P O1P O 0 1 N N N 2.267 13.914 -13.020 5.863 1.211 -1.464 O1P ZBU 1 ZBU P P P 0 1 N N N 2.993 12.812 -13.745 5.206 0.603 -0.125 P ZBU 2 ZBU O2P O2P O 0 1 N N N 4.225 12.224 -13.113 5.362 1.570 0.984 O2P ZBU 3 ZBU O3G O3G O 0 1 N N N 2.104 11.498 -13.762 3.641 0.320 -0.376 O3G ZBU 4 ZBU C3G C3G C 0 1 N N N 0.937 11.406 -12.976 2.756 -0.124 0.654 C3G ZBU 5 ZBU C2G C2G C 0 1 N N S 0.453 9.965 -13.040 1.348 -0.293 0.079 C2G ZBU 6 ZBU O2G O2G O 0 1 N N N -0.660 9.815 -12.169 1.353 -1.340 -0.893 O2G ZBU 7 ZBU C1G C1G C 0 1 N N N 0.040 9.654 -14.478 0.376 -0.647 1.206 C1G ZBU 8 ZBU N1 N1 N 0 1 N N N -0.478 8.244 -14.685 -0.972 -0.809 0.655 N1 ZBU 9 ZBU C2 C2 C 0 1 N N N 0.345 7.186 -14.969 -1.376 -2.019 0.227 C2 ZBU 10 ZBU O2 O2 O 0 1 N N N 1.531 7.238 -15.018 -0.617 -2.966 0.303 O2 ZBU 11 ZBU N3 N3 N 0 1 N N N -0.289 5.968 -15.149 -2.609 -2.196 -0.282 N3 ZBU 12 ZBU C6 C6 C 0 1 N N N -1.821 8.079 -14.653 -1.810 0.271 0.586 C6 ZBU 13 ZBU C5 C5 C 0 1 N N N -2.404 6.904 -14.838 -3.053 0.122 0.079 C5 ZBU 14 ZBU BR5 BR5 BR 0 0 N N N -4.253 6.823 -14.723 -4.229 1.599 -0.028 BR5 ZBU 15 ZBU C4 C4 C 0 1 N N N -1.628 5.734 -15.106 -3.463 -1.157 -0.373 C4 ZBU 16 ZBU O4 O4 O 0 1 N N N -2.077 4.609 -15.297 -4.579 -1.316 -0.835 O4 ZBU 17 ZBU O3P O3P O 0 1 N Y N 3.216 12.987 -15.304 5.946 -0.775 0.257 O3P ZBU 18 ZBU H1P H1P H 0 1 N N N 2.114 13.654 -12.119 6.807 1.406 -1.385 H1P ZBU 19 ZBU H3P H3P H 0 1 N N N 2.374 13.022 -15.743 5.885 -1.457 -0.426 H3P ZBU 20 ZBU H3G1 H3G1 H 0 0 N N N 1.159 11.685 -11.935 3.105 -1.079 1.047 H3G1 ZBU 21 ZBU H3G2 H3G2 H 0 0 N N N 0.163 12.090 -13.353 2.734 0.613 1.457 H3G2 ZBU 22 ZBU H2G H2G H 0 1 N N N 1.250 9.273 -12.730 1.034 0.639 -0.392 H2G ZBU 23 ZBU HA HA H 0 1 N N N -0.356 9.782 -11.269 1.624 -2.200 -0.543 HA ZBU 24 ZBU H1G1 H1G1 H 0 0 N N N -0.761 10.354 -14.759 0.690 -1.579 1.677 H1G1 ZBU 25 ZBU H1G2 H1G2 H 0 0 N N N 0.943 9.756 -15.098 0.372 0.152 1.947 H1G2 ZBU 26 ZBU H6 H6 H 0 1 N N N -2.444 8.942 -14.469 -1.480 1.238 0.936 H6 ZBU 27 ZBU H3 H3 H 0 1 N N N 0.298 5.179 -15.329 -2.884 -3.075 -0.586 H3 ZBU 28 # 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 ZBU O1P P SING N N 1 ZBU P O2P DOUB N N 2 ZBU P O3G SING N N 3 ZBU P O3P SING N N 4 ZBU O3G C3G SING N N 5 ZBU C3G C2G SING N N 6 ZBU C2G O2G SING N N 7 ZBU C2G C1G SING N N 8 ZBU C1G N1 SING N N 9 ZBU N1 C2 SING N N 10 ZBU N1 C6 SING N N 11 ZBU C2 O2 DOUB N N 12 ZBU C2 N3 SING N N 13 ZBU N3 C4 SING N N 14 ZBU C6 C5 DOUB N N 15 ZBU C5 BR5 SING N N 16 ZBU C5 C4 SING N N 17 ZBU C4 O4 DOUB N N 18 ZBU O1P H1P SING N N 19 ZBU O3P H3P SING N N 20 ZBU C3G H3G1 SING N N 21 ZBU C3G H3G2 SING N N 22 ZBU C2G H2G SING N N 23 ZBU O2G HA SING N N 24 ZBU C1G H1G1 SING N N 25 ZBU C1G H1G2 SING N N 26 ZBU C6 H6 SING N N 27 ZBU N3 H3 SING N N 28 # 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 ZBU SMILES ACDLabs 10.04 "O=P(O)(O)OCC(O)CN1C=C(Br)C(=O)NC1=O" ZBU SMILES_CANONICAL CACTVS 3.352 "O[C@H](CO[P](O)(O)=O)CN1C=C(Br)C(=O)NC1=O" ZBU SMILES CACTVS 3.352 "O[CH](CO[P](O)(O)=O)CN1C=C(Br)C(=O)NC1=O" ZBU SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C1=C(C(=O)NC(=O)N1C[C@@H](COP(=O)(O)O)O)Br" ZBU SMILES "OpenEye OEToolkits" 1.6.1 "C1=C(C(=O)NC(=O)N1CC(COP(=O)(O)O)O)Br" ZBU InChI InChI 1.03 "InChI=1S/C7H10BrN2O7P/c8-5-2-10(7(13)9-6(5)12)1-4(11)3-17-18(14,15)16/h2,4,11H,1,3H2,(H,9,12,13)(H2,14,15,16)/t4-/m0/s1" ZBU InChIKey InChI 1.03 FBWWPOSBYNOMBJ-BYPYZUCNSA-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 ZBU "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-hydroxypropyl dihydrogen phosphate" ZBU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(2S)-3-(5-bromo-2,4-dioxo-pyrimidin-1-yl)-2-hydroxy-propyl] 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 ZBU "Create component" 2010-04-16 EBI ZBU "Modify descriptor" 2011-06-04 RCSB #