data_DRZ # _chem_comp.id DRZ _chem_comp.name "3',4'-DIHYDROXY-PENTANAL-5'-PHOSPHATE" _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C5 H11 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-07-18 _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 214.110 _chem_comp.one_letter_code N _chem_comp.three_letter_code DRZ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 DRZ P P P 0 1 N N N 26.798 23.974 37.172 -0.162 -5.053 -1.366 P DRZ 1 DRZ OP1 O1P O 0 1 N N N 27.990 24.521 36.473 -0.850 -6.350 -1.675 OP1 DRZ 2 DRZ OP2 O2P O 0 1 N N N 26.716 22.518 37.447 1.412 -5.171 -1.014 OP2 DRZ 3 DRZ OP3 O3P O 0 1 N Y N ? ? ? -0.196 -3.960 -2.558 OP3 DRZ 4 DRZ "O5'" O5* O 0 1 N N N 25.510 24.451 36.353 -0.775 -4.233 -0.116 "O5'" DRZ 5 DRZ "C5'" C5* C 0 1 N N N 24.196 24.136 36.780 -0.172 -2.990 0.236 "C5'" DRZ 6 DRZ "C4'" C4* C 0 1 N N R 23.195 25.182 36.262 -0.903 -2.388 1.435 "C4'" DRZ 7 DRZ "O4'" O4* O 0 1 N N N 22.727 24.722 35.024 -0.804 -3.304 2.531 "O4'" DRZ 8 DRZ "C3'" C3* C 0 1 N N S 22.383 25.666 37.473 -0.363 -1.023 1.889 "C3'" DRZ 9 DRZ "C2'" C2* C 0 1 N N N 21.017 24.924 37.466 -1.068 -0.512 3.146 "C2'" DRZ 10 DRZ "C1'" C1* C 0 1 N N N 19.565 25.336 37.254 -0.585 0.855 3.580 "C1'" DRZ 11 DRZ O1 O1 O 0 1 N N N 18.500 25.881 37.466 0.249 1.528 2.984 O1 DRZ 12 DRZ "O3'" O3* O 0 1 N N N 22.148 27.071 37.422 -0.551 -0.055 0.855 "O3'" DRZ 13 DRZ HOP2 2HOP H 0 0 N N N 25.954 22.168 37.893 1.992 -5.694 -1.608 HOP2 DRZ 14 DRZ HOP3 3HOP H 0 0 N N N -0.762 -0.349 0.446 0.045 -4.241 -3.466 HOP3 DRZ 15 DRZ "H5'" 1H5* H 0 1 N N N 23.902 23.101 36.487 -0.235 -2.340 -0.641 "H5'" DRZ 16 DRZ "H5''" 2H5* H 0 0 N N N 24.137 24.019 37.887 0.883 -3.186 0.455 "H5''" DRZ 17 DRZ "H4'" H4* H 0 1 N N N 23.503 26.193 35.909 -1.973 -2.308 1.213 "H4'" DRZ 18 DRZ "H4'O" OH4* H 0 0 N N N 22.108 25.368 34.704 -1.259 -2.884 3.275 "H4'O" DRZ 19 DRZ "H3'" H3* H 0 1 N N N 22.960 25.449 38.401 0.718 -1.100 2.062 "H3'" DRZ 20 DRZ "H2'" 1H2* H 0 1 N N N 21.167 24.112 36.716 -2.148 -0.424 2.986 "H2'" DRZ 21 DRZ "H2''" 2H2* H 0 0 N N N 20.997 24.408 38.454 -0.888 -1.187 3.990 "H2''" DRZ 22 DRZ "H1'" H1* H 0 1 N N N 18.840 25.087 36.460 -1.049 1.237 4.506 "H1'" DRZ 23 DRZ "HO3'" H3T H 0 0 N Y N 21.645 27.370 38.170 -1.392 -0.274 0.427 "HO3'" DRZ 24 # 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 DRZ P OP1 DOUB N N 1 DRZ P OP2 SING N N 2 DRZ P OP3 SING N N 3 DRZ P "O5'" SING N N 4 DRZ OP2 HOP2 SING N N 5 DRZ OP3 HOP3 SING N N 6 DRZ "O5'" "C5'" SING N N 7 DRZ "C5'" "C4'" SING N N 8 DRZ "C5'" "H5'" SING N N 9 DRZ "C5'" "H5''" SING N N 10 DRZ "C4'" "O4'" SING N N 11 DRZ "C4'" "C3'" SING N N 12 DRZ "C4'" "H4'" SING N N 13 DRZ "O4'" "H4'O" SING N N 14 DRZ "C3'" "C2'" SING N N 15 DRZ "C3'" "O3'" SING N N 16 DRZ "C3'" "H3'" SING N N 17 DRZ "C2'" "C1'" SING N N 18 DRZ "C2'" "H2'" SING N N 19 DRZ "C2'" "H2''" SING N N 20 DRZ "C1'" O1 DOUB N N 21 DRZ "C1'" "H1'" SING N N 22 DRZ "O3'" "HO3'" SING N N 23 # 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 DRZ SMILES ACDLabs 10.04 "O=P(O)(O)OCC(O)C(O)CC=O" DRZ SMILES_CANONICAL CACTVS 3.341 "O[C@H](CO[P](O)(O)=O)[C@@H](O)CC=O" DRZ SMILES CACTVS 3.341 "O[CH](CO[P](O)(O)=O)[CH](O)CC=O" DRZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C=O)[C@@H]([C@@H](COP(=O)(O)O)O)O" DRZ SMILES "OpenEye OEToolkits" 1.5.0 "C(C=O)C(C(COP(=O)(O)O)O)O" DRZ InChI InChI 1.03 "InChI=1S/C5H11O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h2,4-5,7-8H,1,3H2,(H2,9,10,11)/t4-,5+/m0/s1" DRZ InChIKey InChI 1.03 ALQNUOMIEBHXQG-CRCLSJGQSA-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 DRZ "SYSTEMATIC NAME" ACDLabs 10.04 2-deoxy-5-O-phosphono-D-erythro-pentose DRZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S)-2,3-dihydroxy-5-oxo-pentyl] 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 DRZ "Create component" 2002-07-18 RCSB DRZ "Modify descriptor" 2011-06-04 RCSB #