data_OHU # _chem_comp.id OHU _chem_comp.name ;2'-deoxy-5-hydroxyuridine 5'-(dihydrogen phosphate) ; _chem_comp.type "DNA linking" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C9 H13 N2 O9 P" _chem_comp.mon_nstd_parent_comp_id DU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-22 _chem_comp.pdbx_modified_date 2011-12-09 _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 324.181 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OHU _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 3VK7 _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 OHU P P P 0 1 N N N 9.842 -26.234 84.395 4.279 -1.039 -0.070 P OHU 1 OHU N1 N1 N 0 1 N N N 8.318 -22.055 79.567 -2.281 0.295 -0.409 N1 OHU 2 OHU C2 C2 C 0 1 N N N 7.138 -22.459 80.246 -2.272 -0.157 0.858 C2 OHU 3 OHU O2 O2 O 0 1 N N N 7.201 -23.000 81.372 -1.314 0.075 1.570 O2 OHU 4 OHU N3 N3 N 0 1 N N N 5.920 -22.257 79.693 -3.308 -0.862 1.350 N3 OHU 5 OHU C4 C4 C 0 1 N N N 5.803 -21.677 78.481 -4.379 -1.128 0.576 C4 OHU 6 OHU O4 O4 O 0 1 N N N 4.675 -21.498 77.980 -5.316 -1.766 1.022 O4 OHU 7 OHU C5 C5 C 0 1 N N N 7.027 -21.260 77.755 -4.405 -0.659 -0.763 C5 OHU 8 OHU O5 O5 O 0 1 N N N 6.959 -20.671 76.528 -5.476 -0.915 -1.565 O5 OHU 9 OHU C6 C6 C 0 1 N N N 8.253 -21.485 78.357 -3.351 0.047 -1.232 C6 OHU 10 OHU "C1'" "C1'" C 0 1 N N R 9.660 -22.265 80.119 -1.141 1.065 -0.913 "C1'" OHU 11 OHU "C2'" "C2'" C 0 1 N N N 9.882 -21.764 81.540 -1.030 2.398 -0.149 "C2'" OHU 12 OHU "C3'" "C3'" C 0 1 N N S 11.064 -22.618 81.948 0.385 2.360 0.478 "C3'" OHU 13 OHU "O3'" "O3'" O 0 1 N N N 12.232 -22.110 81.291 1.020 3.636 0.382 "O3'" OHU 14 OHU "C4'" "C4'" C 0 1 N N R 10.708 -23.957 81.336 1.106 1.315 -0.412 "C4'" OHU 15 OHU "O4'" "O4'" O 0 1 N N N 10.001 -23.655 80.132 0.078 0.338 -0.685 "O4'" OHU 16 OHU "C5'" "C5'" C 0 1 N N N 9.772 -24.730 82.249 2.271 0.674 0.345 "C5'" OHU 17 OHU "O5'" "O5'" O 0 1 N N N 10.548 -25.320 83.282 2.988 -0.196 -0.533 "O5'" OHU 18 OHU OP1 OP1 O 0 1 N N N 10.706 -26.233 85.627 3.935 -1.856 1.115 OP1 OHU 19 OHU OP2 OP2 O 0 1 N N N 9.503 -27.541 83.725 4.748 -2.005 -1.270 OP2 OHU 20 OHU OP3 OP3 O 0 1 N Y N 8.481 -25.440 84.730 5.475 -0.028 0.304 OP3 OHU 21 OHU HN3 HN3 H 0 1 N N N 5.098 -22.540 80.188 -3.283 -1.180 2.266 HN3 OHU 22 OHU HO5 HO5 H 0 1 N N N 6.050 -20.593 76.264 -6.176 -1.426 -1.135 HO5 OHU 23 OHU H6 H6 H 0 1 N N N 9.162 -21.199 77.848 -3.352 0.413 -2.248 H6 OHU 24 OHU "H1'" "H1'" H 0 1 N N N 10.378 -21.739 79.473 -1.266 1.258 -1.979 "H1'" OHU 25 OHU "H2'" "H2'" H 0 1 N N N 10.129 -20.692 81.560 -1.120 3.240 -0.835 "H2'" OHU 26 OHU "H2'A" "H2'A" H 0 0 N N N 9.006 -21.950 82.179 -1.790 2.456 0.630 "H2'A" OHU 27 OHU "H3'" "H3'" H 0 1 N N N 11.171 -22.679 83.041 0.343 2.025 1.514 "H3'" OHU 28 OHU "HO3'" "HO3'" H 0 0 N N N 12.986 -22.634 81.535 0.555 4.343 0.850 "HO3'" OHU 29 OHU "H4'" "H4'" H 0 1 N N N 11.618 -24.542 81.137 1.454 1.774 -1.338 "H4'" OHU 30 OHU "H5'" "H5'" H 0 1 N N N 9.029 -24.047 82.685 2.940 1.454 0.709 "H5'" OHU 31 OHU "H5'A" "H5'A" H 0 0 N N N 9.256 -25.515 81.676 1.885 0.102 1.188 "H5'A" OHU 32 OHU HOP2 HOP2 H 0 0 N N N 9.909 -28.256 84.201 5.523 -2.544 -1.061 HOP2 OHU 33 OHU HOP3 HOP3 H 0 0 N Y N 8.504 -25.137 85.630 5.752 0.540 -0.428 HOP3 OHU 34 # 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 OHU P "O5'" SING N N 1 OHU P OP1 DOUB N N 2 OHU P OP2 SING N N 3 OHU P OP3 SING N N 4 OHU N1 C2 SING N N 5 OHU N1 C6 SING N N 6 OHU N1 "C1'" SING N N 7 OHU C2 O2 DOUB N N 8 OHU C2 N3 SING N N 9 OHU N3 C4 SING N N 10 OHU C4 O4 DOUB N N 11 OHU C4 C5 SING N N 12 OHU C5 O5 SING N N 13 OHU C5 C6 DOUB N N 14 OHU "C1'" "C2'" SING N N 15 OHU "C1'" "O4'" SING N N 16 OHU "C2'" "C3'" SING N N 17 OHU "C3'" "O3'" SING N N 18 OHU "C3'" "C4'" SING N N 19 OHU "C4'" "O4'" SING N N 20 OHU "C4'" "C5'" SING N N 21 OHU "C5'" "O5'" SING N N 22 OHU N3 HN3 SING N N 23 OHU O5 HO5 SING N N 24 OHU C6 H6 SING N N 25 OHU "C1'" "H1'" SING N N 26 OHU "C2'" "H2'" SING N N 27 OHU "C2'" "H2'A" SING N N 28 OHU "C3'" "H3'" SING N N 29 OHU "O3'" "HO3'" SING N N 30 OHU "C4'" "H4'" SING N N 31 OHU "C5'" "H5'" SING N N 32 OHU "C5'" "H5'A" SING N N 33 OHU OP2 HOP2 SING N N 34 OHU OP3 HOP3 SING N N 35 # 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 OHU SMILES ACDLabs 12.01 "O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C(O)=C1)CC2O" OHU InChI InChI 1.03 "InChI=1S/C9H13N2O9P/c12-4-1-7(20-6(4)3-19-21(16,17)18)11-2-5(13)8(14)10-9(11)15/h2,4,6-7,12-13H,1,3H2,(H,10,14,15)(H2,16,17,18)/t4-,6+,7+/m0/s1" OHU InChIKey InChI 1.03 ZQYXKIGZDRIQRE-UBKIQSJTSA-N OHU SMILES_CANONICAL CACTVS 3.370 "O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(O)C(=O)NC2=O" OHU SMILES CACTVS 3.370 "O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(O)C(=O)NC2=O" OHU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)O)COP(=O)(O)O)O" OHU SMILES "OpenEye OEToolkits" 1.7.6 "C1C(C(OC1N2C=C(C(=O)NC2=O)O)COP(=O)(O)O)O" # 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 OHU "SYSTEMATIC NAME" ACDLabs 12.01 ;2'-deoxy-5-hydroxyuridine 5'-(dihydrogen phosphate) ; OHU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3S,5R)-3-oxidanyl-5-[5-oxidanyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]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 OHU "Create component" 2011-11-22 PDBJ OHU "Modify leaving atom flag" 2011-11-24 PDBJ #