data_AAB # _chem_comp.id AAB _chem_comp.name "2'-DEOXY-RIBOFURANOSE-5'-MONOPHOSPHATE" _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 "ABASIC DEOXYRIBOSE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces B1P _chem_comp.formula_weight 214.110 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AAB _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 1A9G _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 AAB P P P 0 1 N N N -1.018 7.466 16.210 -2.702 -0.135 -0.043 P AAB 1 AAB O1P O1P O 0 1 N N N -1.723 8.628 15.802 -3.526 -1.158 0.888 O1P AAB 2 AAB O2P O2P O 0 1 N N N -0.196 7.486 17.348 -2.815 -0.555 -1.457 O2P AAB 3 AAB O3P O3P O 0 1 N N N -0.148 6.973 15.034 -3.304 1.349 0.126 O3P AAB 4 AAB "O5'" "O5'" O 0 1 N N N -2.051 6.345 16.404 -1.153 -0.139 0.396 "O5'" AAB 5 AAB "C5'" "C5'" C 0 1 N N N -3.305 6.220 15.780 -0.143 0.588 -0.307 "C5'" AAB 6 AAB "C4'" "C4'" C 0 1 N N R -4.195 5.219 16.498 1.210 0.367 0.373 "C4'" AAB 7 AAB "O4'" "O4'" O 0 1 N N N -3.641 3.924 16.490 1.627 -1.009 0.240 "O4'" AAB 8 AAB "C1'" "C1'" C 0 1 N N R -3.551 3.477 17.821 3.052 -1.035 0.422 "C1'" AAB 9 AAB "O1'" "O1'" O 0 1 N Y N -2.465 2.620 17.965 3.630 -2.047 -0.406 "O1'" AAB 10 AAB "C2'" "C2'" C 0 1 N N N -3.253 4.790 18.483 3.592 0.349 0.013 "C2'" AAB 11 AAB "C3'" "C3'" C 0 1 N N S -4.382 5.631 17.931 2.325 1.155 -0.362 "C3'" AAB 12 AAB "O3'" "O3'" O 0 1 N N N -5.661 5.208 18.420 2.409 2.494 0.127 "O3'" AAB 13 AAB H1P H1P H 0 1 N N N -1.535 9.340 16.402 -4.469 -1.207 0.679 H1P AAB 14 AAB H3P H3P H 0 1 N N N 0.733 6.798 15.343 -3.263 1.689 1.030 H3P AAB 15 AAB "H5'1" "H5'1" H 0 0 N N N -3.802 7.201 15.779 -0.094 0.236 -1.337 "H5'1" AAB 16 AAB "H5'2" "H5'2" H 0 0 N N N -3.155 5.884 14.743 -0.386 1.650 -0.296 "H5'2" AAB 17 AAB "H4'" "H4'" H 0 1 N N N -5.178 5.210 16.004 1.162 0.654 1.423 "H4'" AAB 18 AAB "H1'" "H1'" H 0 1 N N N -4.493 3.046 18.191 3.289 -1.233 1.468 "H1'" AAB 19 AAB "HO1'" "HO1'" H 0 0 N N N -2.412 2.324 18.866 3.322 -2.942 -0.206 "HO1'" AAB 20 AAB "H2'1" "H2'1" H 0 0 N N N -3.300 4.713 19.579 4.110 0.819 0.848 "H2'1" AAB 21 AAB "H2'2" "H2'2" H 0 0 N N N -2.270 5.182 18.185 4.256 0.260 -0.848 "H2'2" AAB 22 AAB "H3'" "H3'" H 0 1 N N N -4.199 6.706 18.077 2.162 1.145 -1.440 "H3'" AAB 23 AAB "HO3'" "HO3'" H 0 0 N N N -5.759 5.478 19.326 3.092 3.027 -0.302 "HO3'" AAB 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 AAB P O1P SING N N 1 AAB P O2P DOUB N N 2 AAB P O3P SING N N 3 AAB P "O5'" SING N N 4 AAB O1P H1P SING N N 5 AAB O3P H3P SING N N 6 AAB "O5'" "C5'" SING N N 7 AAB "C5'" "C4'" SING N N 8 AAB "C5'" "H5'1" SING N N 9 AAB "C5'" "H5'2" SING N N 10 AAB "C4'" "O4'" SING N N 11 AAB "C4'" "C3'" SING N N 12 AAB "C4'" "H4'" SING N N 13 AAB "O4'" "C1'" SING N N 14 AAB "C1'" "O1'" SING N N 15 AAB "C1'" "C2'" SING N N 16 AAB "C1'" "H1'" SING N N 17 AAB "O1'" "HO1'" SING N N 18 AAB "C2'" "C3'" SING N N 19 AAB "C2'" "H2'1" SING N N 20 AAB "C2'" "H2'2" SING N N 21 AAB "C3'" "O3'" SING N N 22 AAB "C3'" "H3'" SING N N 23 AAB "O3'" "HO3'" SING N N 24 # # 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 AAB SMILES ACDLabs 12.01 "O=P(OCC1OC(O)CC1O)(O)O" AAB InChI InChI 1.03 "InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5+/m0/s1" AAB InChIKey InChI 1.03 KKZFLSZAWCYPOC-VPENINKCSA-N AAB SMILES_CANONICAL CACTVS 3.385 "O[C@H]1C[C@H](O)[C@@H](CO[P](O)(O)=O)O1" AAB SMILES CACTVS 3.385 "O[CH]1C[CH](O)[CH](CO[P](O)(O)=O)O1" AAB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@@H]([C@H](O[C@H]1O)COP(=O)(O)O)O" AAB SMILES "OpenEye OEToolkits" 1.7.6 "C1C(C(OC1O)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 AAB "SYSTEMATIC NAME" ACDLabs 12.01 2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranose AAB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3S,5R)-3,5-bis(oxidanyl)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 AAB "Create component" 1999-07-08 RCSB AAB "Modify descriptor" 2011-06-04 RCSB AAB "Modify name" 2014-06-30 RCSB AAB "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AAB _pdbx_chem_comp_synonyms.name "ABASIC DEOXYRIBOSE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##