data_3AD # _chem_comp.id 3AD _chem_comp.name "3'-DEOXYADENOSINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-08-03 _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 251.242 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3AD _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1FA0 _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 3AD "O5'" O5* O 0 1 N N N 36.856 67.910 103.148 1.704 -1.000 -4.707 "O5'" 3AD 1 3AD "C5'" C5* C 0 1 N N N 36.508 66.640 102.593 0.779 0.069 -4.504 "C5'" 3AD 2 3AD "C4'" C4* C 0 1 N N S 37.680 65.692 102.670 -0.172 -0.290 -3.361 "C4'" 3AD 3 3AD "O4'" O4* O 0 1 N N N 37.299 64.396 102.122 0.563 -0.478 -2.133 "O4'" 3AD 4 3AD "C3'" C3* C 0 1 N N N 38.922 66.134 101.904 -1.133 0.883 -3.070 "C3'" 3AD 5 3AD "C2'" C2* C 0 1 N N R 38.853 65.308 100.622 -1.295 0.864 -1.531 "C2'" 3AD 6 3AD "O2'" O2* O 0 1 N N N 40.143 65.050 100.112 -2.660 0.640 -1.174 "O2'" 3AD 7 3AD "C1'" C1* C 0 1 N N R 38.230 64.009 101.132 -0.409 -0.316 -1.078 "C1'" 3AD 8 3AD N9 N9 N 0 1 Y N N 37.535 63.186 100.134 0.258 0.002 0.186 N9 3AD 9 3AD C8 C8 C 0 1 Y N N 36.414 62.417 100.348 1.461 0.628 0.327 C8 3AD 10 3AD N7 N7 N 0 1 Y N N 36.021 61.745 99.292 1.752 0.750 1.590 N7 3AD 11 3AD C5 C5 C 0 1 Y N N 36.939 62.098 98.308 0.755 0.218 2.337 C5 3AD 12 3AD C6 C6 C 0 1 Y N N 37.079 61.715 96.952 0.529 0.059 3.714 C6 3AD 13 3AD N6 N6 N 0 1 N N N 36.269 60.842 96.339 1.449 0.518 4.640 N6 3AD 14 3AD N1 N1 N 0 1 Y N N 38.094 62.260 96.243 -0.591 -0.536 4.107 N1 3AD 15 3AD C2 C2 C 0 1 Y N N 38.914 63.116 96.861 -1.475 -0.977 3.231 C2 3AD 16 3AD N3 N3 N 0 1 Y N N 38.895 63.546 98.127 -1.303 -0.856 1.932 N3 3AD 17 3AD C4 C4 C 0 1 Y N N 37.871 62.994 98.808 -0.212 -0.273 1.444 C4 3AD 18 3AD "HO5'" *HO5 H 0 0 N N N 36.118 68.506 103.099 2.285 -0.733 -5.433 "HO5'" 3AD 19 3AD "H5'1" 1H5* H 0 0 N N N 35.596 66.213 103.073 0.206 0.233 -5.416 "H5'1" 3AD 20 3AD "H5'2" 2H5* H 0 0 N N N 36.118 66.734 101.552 1.325 0.978 -4.249 "H5'2" 3AD 21 3AD "H4'" H4* H 0 1 N N N 37.940 65.658 103.753 -0.736 -1.190 -3.607 "H4'" 3AD 22 3AD "H3'1" 1H3* H 0 0 N N N 39.000 67.234 101.743 -0.695 1.826 -3.397 "H3'1" 3AD 23 3AD "H3'2" 2H3* H 0 0 N N N 39.877 66.032 102.470 -2.095 0.719 -3.555 "H3'2" 3AD 24 3AD "H2'" H2* H 0 1 N N N 38.292 65.807 99.797 -0.936 1.797 -1.098 "H2'" 3AD 25 3AD "HO2'" *HO2 H 0 0 N N N 40.100 64.536 99.314 -3.169 1.378 -1.536 "HO2'" 3AD 26 3AD "H1'" H1* H 0 1 N N N 39.063 63.361 101.491 -1.007 -1.221 -0.972 "H1'" 3AD 27 3AD H8 H8 H 0 1 N N N 35.866 62.344 101.302 2.081 0.971 -0.487 H8 3AD 28 3AD HN61 1HN6 H 0 0 N N N 36.369 60.566 95.362 1.280 0.407 5.589 HN61 3AD 29 3AD HN62 2HN6 H 0 0 N N N 35.314 61.181 96.459 2.266 0.948 4.341 HN62 3AD 30 3AD H2 H2 H 0 1 N N N 39.724 63.527 96.235 -2.373 -1.455 3.594 H2 3AD 31 # 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 3AD "O5'" "C5'" SING N N 1 3AD "O5'" "HO5'" SING N N 2 3AD "C5'" "C4'" SING N N 3 3AD "C5'" "H5'1" SING N N 4 3AD "C5'" "H5'2" SING N N 5 3AD "C4'" "O4'" SING N N 6 3AD "C4'" "C3'" SING N N 7 3AD "C4'" "H4'" SING N N 8 3AD "O4'" "C1'" SING N N 9 3AD "C3'" "C2'" SING N N 10 3AD "C3'" "H3'1" SING N N 11 3AD "C3'" "H3'2" SING N N 12 3AD "C2'" "O2'" SING N N 13 3AD "C2'" "C1'" SING N N 14 3AD "C2'" "H2'" SING N N 15 3AD "O2'" "HO2'" SING N N 16 3AD "C1'" N9 SING N N 17 3AD "C1'" "H1'" SING N N 18 3AD N9 C8 SING Y N 19 3AD N9 C4 SING Y N 20 3AD C8 N7 DOUB Y N 21 3AD C8 H8 SING N N 22 3AD N7 C5 SING Y N 23 3AD C5 C6 SING Y N 24 3AD C5 C4 DOUB Y N 25 3AD C6 N6 SING N N 26 3AD C6 N1 DOUB Y N 27 3AD N6 HN61 SING N N 28 3AD N6 HN62 SING N N 29 3AD N1 C2 SING Y N 30 3AD C2 N3 DOUB Y N 31 3AD C2 H2 SING N N 32 3AD N3 C4 SING Y N 33 # 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 3AD SMILES ACDLabs 10.04 "n2c1c(ncnc1n(c2)C3OC(CC3O)CO)N" 3AD SMILES_CANONICAL CACTVS 3.341 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)C[C@H]3O" 3AD SMILES CACTVS 3.341 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO)C[CH]3O" 3AD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C[C@H](O3)CO)O)N" 3AD SMILES "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)C3C(CC(O3)CO)O)N" 3AD InChI InChI 1.03 "InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1" 3AD InChIKey InChI 1.03 OFEZSBMBBKLLBJ-BAJZRUMYSA-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 3AD "SYSTEMATIC NAME" ACDLabs 10.04 "3'-deoxyadenosine" 3AD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3AD "Create component" 2000-08-03 RCSB 3AD "Modify descriptor" 2011-06-04 RCSB #