data_UZR # _chem_comp.id UZR _chem_comp.name "2'-deoxy-2'-triaza-1,2-dien-2-ium-1-yl-uridine-5'-monophosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 N5 O8 P" _chem_comp.mon_nstd_parent_comp_id U _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2011-06-08 _chem_comp.pdbx_modified_date 2012-04-06 _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 350.202 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UZR _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 3S7C _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 UZR P P P 0 1 N N N 20.290 10.217 -6.676 4.483 -0.849 0.122 P UZR 1 UZR N1 N1 N 0 1 N N N 17.488 4.567 -5.694 -2.089 -0.700 -0.261 N1 UZR 2 UZR C2 C2 C 0 1 N N N 16.945 3.354 -5.346 -3.182 -0.968 -0.997 C2 UZR 3 UZR O2 O2 O 0 1 N N N 16.481 2.625 -6.226 -3.390 -0.335 -2.014 O2 UZR 4 UZR N3 N3 N 0 1 N N N 16.829 3.092 -3.986 -4.050 -1.927 -0.624 N3 UZR 5 UZR C4 C4 C 0 1 N N N 17.242 3.897 -3.024 -3.834 -2.638 0.501 C4 UZR 6 UZR O4 O4 O 0 1 N N N 17.195 3.483 -1.785 -4.618 -3.507 0.840 O4 UZR 7 UZR C5 C5 C 0 1 N N N 17.753 5.127 -3.386 -2.686 -2.367 1.285 C5 UZR 8 UZR C6 C6 C 0 1 N N N 17.866 5.444 -4.704 -1.833 -1.399 0.887 C6 UZR 9 UZR "C1'" "C1'" C 0 1 N N R 17.754 4.828 -7.097 -1.159 0.345 -0.696 "C1'" UZR 10 UZR "C2'" "C2'" C 0 1 N N R 16.600 5.247 -7.899 -1.141 1.516 0.319 "C2'" UZR 11 UZR "C3'" "C3'" C 0 1 N N S 16.730 6.752 -7.862 0.254 2.140 0.070 "C3'" UZR 12 UZR "N3'" "N3'" N 0 1 N N N 16.778 4.847 -9.350 -2.205 2.480 0.024 "N3'" UZR 13 UZR "O3'" "O3'" O 0 1 N N N 16.052 7.498 -8.809 0.149 3.269 -0.799 "O3'" UZR 14 UZR "C4'" "C4'" C 0 1 N N R 18.216 6.913 -7.997 1.057 1.011 -0.605 "C4'" UZR 15 UZR "N4'" "N4'" N 1 1 N N N 16.346 3.721 -9.653 -2.385 3.348 0.716 "N4'" UZR 16 UZR "O4'" "O4'" O 0 1 N N N 18.762 5.829 -7.208 0.200 -0.141 -0.674 "O4'" UZR 17 UZR "C5'" "C5'" C 0 1 N N N 18.517 8.252 -7.382 2.299 0.687 0.227 "C5'" UZR 18 UZR "N5'" "N5'" N 0 1 N N N 15.979 2.684 -10.036 -2.565 4.215 1.408 "N5'" UZR 19 UZR "O5'" "O5'" O 0 1 N N N 19.741 9.016 -7.570 3.097 -0.276 -0.464 "O5'" UZR 20 UZR H3 H3 H 0 1 N N N 16.401 2.230 -3.716 -4.834 -2.107 -1.166 H3 UZR 21 UZR H5 H5 H 0 1 N N N 18.061 5.833 -2.628 -2.497 -2.926 2.189 H5 UZR 22 UZR H6 H6 H 0 1 N N N 18.263 6.410 -4.980 -0.952 -1.179 1.472 H6 UZR 23 UZR "H1'" H1* H 0 1 N N N 18.069 3.857 -7.507 -1.425 0.703 -1.691 "H1'" UZR 24 UZR "H2'" H2* H 0 1 N N N 15.655 4.821 -7.531 -1.226 1.147 1.341 "H2'" UZR 25 UZR "H3'" H3* H 0 1 N N N 16.258 7.150 -6.951 0.717 2.428 1.014 "H3'" UZR 26 UZR "HO3'" H3T H 0 0 N N N 16.223 8.422 -8.667 0.994 3.698 -0.989 "HO3'" UZR 27 UZR "H4'" H4* H 0 1 N N N 18.620 6.879 -9.019 1.350 1.315 -1.610 "H4'" UZR 28 UZR "H5'" 1H5* H 0 1 N N N 17.722 8.912 -7.760 2.880 1.596 0.382 "H5'" UZR 29 UZR "H5''" 2H5* H 0 0 N N N 18.471 8.071 -6.298 1.995 0.282 1.192 "H5''" UZR 30 UZR "HN5'" "HN5'" H 0 0 N N N 16.199 2.542 -11.001 -3.185 4.125 2.147 "HN5'" UZR 31 UZR OP1 O1P O 0 1 N N N 20.132 9.872 -5.224 4.254 -1.410 1.472 O1P UZR 32 UZR OP2 O2P O 0 1 N N N 21.807 10.455 -6.995 5.040 -2.004 -0.852 O2P UZR 33 UZR OP3 O3P O 0 1 N Y N 19.399 11.646 -7.026 5.561 0.343 0.212 O3P UZR 34 UZR HOP2 2HOP H 0 0 N N N 22.320 10.333 -6.205 5.875 -2.396 -0.560 HOP2 UZR 35 UZR HOP3 3HOP H 0 0 N Y N 18.971 11.954 -6.236 5.760 0.758 -0.638 HOP3 UZR 36 # 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 UZR P "O5'" SING N N 1 UZR N1 C2 SING N N 2 UZR N1 C6 SING N N 3 UZR N1 "C1'" SING N N 4 UZR C2 O2 DOUB N N 5 UZR C2 N3 SING N N 6 UZR N3 C4 SING N N 7 UZR N3 H3 SING N N 8 UZR C4 O4 DOUB N N 9 UZR C4 C5 SING N N 10 UZR C5 C6 DOUB N N 11 UZR C5 H5 SING N N 12 UZR C6 H6 SING N N 13 UZR "C1'" "C2'" SING N N 14 UZR "C1'" "O4'" SING N N 15 UZR "C1'" "H1'" SING N N 16 UZR "C2'" "C3'" SING N N 17 UZR "C2'" "N3'" SING N N 18 UZR "C2'" "H2'" SING N N 19 UZR "C3'" "O3'" SING N N 20 UZR "C3'" "C4'" SING N N 21 UZR "C3'" "H3'" SING N N 22 UZR "N3'" "N4'" DOUB N N 23 UZR "O3'" "HO3'" SING N N 24 UZR "C4'" "O4'" SING N N 25 UZR "C4'" "C5'" SING N N 26 UZR "C4'" "H4'" SING N N 27 UZR "N4'" "N5'" DOUB N N 28 UZR "C5'" "O5'" SING N N 29 UZR "C5'" "H5'" SING N N 30 UZR "C5'" "H5''" SING N N 31 UZR "N5'" "HN5'" SING N N 32 UZR P OP1 DOUB N N 33 UZR P OP2 SING N N 34 UZR P OP3 SING N N 35 UZR OP2 HOP2 SING N N 36 UZR OP3 HOP3 SING N N 37 # 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 UZR SMILES ACDLabs 12.01 "O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(\N=[N+]=[N@H])C2O" UZR InChI InChI 1.03 "InChI=1S/C9H12N5O8P/c10-13-12-6-7(16)4(3-21-23(18,19)20)22-8(6)14-2-1-5(15)11-9(14)17/h1-2,4,6-8,10,16H,3H2,(H2-,11,15,17,18,19,20)/p+1/t4-,6-,7-,8-/m1/s1" UZR InChIKey InChI 1.03 FKBDCNLBVFTTRL-XVFCMESISA-O UZR SMILES_CANONICAL CACTVS 3.370 "O[C@@H]1[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]1N=[N+]=N)N2C=CC(=O)NC2=O" UZR SMILES CACTVS 3.370 "O[CH]1[CH](CO[P](O)(O)=O)O[CH]([CH]1N=[N+]=N)N2C=CC(=O)NC2=O" UZR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)N=[N+]=N" UZR SMILES "OpenEye OEToolkits" 1.7.2 "C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)N=[N+]=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 UZR "SYSTEMATIC NAME" ACDLabs 12.01 ;2'-deoxy-2'-triaza-1,2-dien-2-ium-1-yluridine 5'-(dihydrogen phosphate) ; UZR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "azanylidene-[(2R,3R,4S,5R)-2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-5-(phosphonooxymethyl)oxolan-3-yl]imino-azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UZR "Create component" 2011-06-08 RCSB UZR "Modify atom id" 2011-06-08 RCSB #