data_ZAD # _chem_comp.id ZAD _chem_comp.name "(S)-1'-(2',3'-DIHYDROXYPROPYL)-ADENINE" _chem_comp.type "RNA LINKING" _chem_comp.pdbx_type ? _chem_comp.formula "C8 H12 N5 O5 P" _chem_comp.mon_nstd_parent_comp_id A _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-28 _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 289.185 _chem_comp.one_letter_code A _chem_comp.three_letter_code ZAD _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 2JJA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 ZAD O2P O2P O 0 1 N N N -3.240 -9.008 12.644 -3.240 -9.008 12.644 O2P ZAD 1 ZAD P P P 0 1 N N N -1.886 -9.226 12.054 -1.886 -9.226 12.054 P ZAD 2 ZAD O1P O1P O 0 1 N N N -1.016 -10.287 12.636 -1.016 -10.287 12.636 O1P ZAD 3 ZAD O3G O3G O 0 1 N N N -1.093 -7.843 12.048 -1.093 -7.843 12.048 O3G ZAD 4 ZAD C3G C3G C 0 1 N N N -1.090 -6.999 13.198 -1.090 -6.999 13.198 C3G ZAD 5 ZAD C2G C2G C 0 1 N N S 0.307 -6.470 13.480 0.307 -6.470 13.480 C2G ZAD 6 ZAD O2G O2G O 0 1 N N N 1.148 -7.525 13.932 1.148 -7.525 13.932 O2G ZAD 7 ZAD C1G C1G C 0 1 N N N 0.886 -5.989 12.162 0.886 -5.989 12.162 C1G ZAD 8 ZAD N9 N9 N 0 1 Y N N 2.260 -5.494 12.285 2.260 -5.494 12.285 N9 ZAD 9 ZAD C4 C4 C 0 1 Y N N 2.614 -4.209 12.563 2.614 -4.209 12.563 C4 ZAD 10 ZAD N3 N3 N 0 1 Y N N 1.860 -3.117 12.818 1.860 -3.117 12.818 N3 ZAD 11 ZAD C2 C2 C 0 1 Y N N 2.525 -1.976 13.075 2.525 -1.976 13.075 C2 ZAD 12 ZAD N1 N1 N 0 1 Y N N 3.856 -1.897 13.069 3.856 -1.897 13.069 N1 ZAD 13 ZAD C6 C6 C 0 1 Y N N 4.640 -2.964 12.816 4.640 -2.964 12.816 C6 ZAD 14 ZAD N6 N6 N 0 1 N N N 5.973 -2.853 12.788 5.973 -2.853 12.788 N6 ZAD 15 ZAD C5 C5 C 0 1 Y N N 3.997 -4.169 12.531 3.997 -4.169 12.531 C5 ZAD 16 ZAD N7 N7 N 0 1 Y N N 4.471 -5.430 12.247 4.471 -5.430 12.247 N7 ZAD 17 ZAD C8 C8 C 0 1 Y N N 3.371 -6.203 12.099 3.371 -6.203 12.099 C8 ZAD 18 ZAD OXT OXT O 0 1 N Y N -1.973 -9.518 10.505 -1.973 -9.518 10.505 OXT ZAD 19 ZAD H2P H2P H 0 1 N N N -3.170 -8.962 13.590 -3.170 -8.962 13.590 H2P ZAD 20 ZAD HOT HOT H 0 1 N N N -1.990 -8.697 10.028 -1.990 -8.697 10.028 HOT ZAD 21 ZAD H3G1 1H3G H 0 0 N N N -1.765 -6.149 13.020 -1.765 -6.149 13.020 H3G1 ZAD 22 ZAD H3G2 2H3G H 0 0 N N N -1.426 -7.586 14.066 -1.426 -7.585 14.066 H3G2 ZAD 23 ZAD H2G H2G H 0 1 N N N 0.252 -5.675 14.238 0.252 -5.675 14.238 H2G ZAD 24 ZAD HA HA H 0 1 N N N 1.335 -8.113 13.210 1.335 -8.113 13.210 HA ZAD 25 ZAD H1G1 1H1G H 0 0 N N N 0.885 -6.833 11.456 0.885 -6.833 11.456 H1G1 ZAD 26 ZAD H1G2 2H1G H 0 0 N N N 0.263 -5.152 11.814 0.263 -5.152 11.814 H1G2 ZAD 27 ZAD H8 H8 H 0 1 N N N 3.391 -7.256 11.861 3.391 -7.256 11.861 H8 ZAD 28 ZAD H2 H2 H 0 1 N N N 1.956 -1.085 13.296 1.956 -1.085 13.296 H2 ZAD 29 ZAD H6N1 1H6N H 0 0 N N N 6.286 -2.825 11.839 6.286 -2.825 11.839 H6N1 ZAD 30 ZAD H6N2 2H6N H 0 0 N N N 6.247 -2.012 13.254 6.247 -2.012 13.254 H6N2 ZAD 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 ZAD O2P P SING N N 1 ZAD P O1P DOUB N N 2 ZAD P O3G SING N N 3 ZAD P OXT SING N N 4 ZAD O3G C3G SING N N 5 ZAD C3G C2G SING N N 6 ZAD C2G O2G SING N N 7 ZAD C2G C1G SING N N 8 ZAD C1G N9 SING N N 9 ZAD N9 C4 SING Y N 10 ZAD N9 C8 SING Y N 11 ZAD C4 N3 SING Y N 12 ZAD C4 C5 DOUB Y N 13 ZAD N3 C2 DOUB Y N 14 ZAD C2 N1 SING Y N 15 ZAD N1 C6 DOUB Y N 16 ZAD C6 N6 SING N N 17 ZAD C6 C5 SING Y N 18 ZAD C5 N7 SING Y N 19 ZAD N7 C8 DOUB Y N 20 ZAD O2P H2P SING N N 21 ZAD OXT HOT SING N N 22 ZAD C3G H3G1 SING N N 23 ZAD C3G H3G2 SING N N 24 ZAD C2G H2G SING N N 25 ZAD O2G HA SING N N 26 ZAD C1G H1G1 SING N N 27 ZAD C1G H1G2 SING N N 28 ZAD C8 H8 SING N N 29 ZAD C2 H2 SING N N 30 ZAD N6 H6N1 SING N N 31 ZAD N6 H6N2 SING N N 32 # 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 ZAD SMILES ACDLabs 10.04 "O=P(O)(O)OCC(O)Cn1c2ncnc(c2nc1)N" ZAD SMILES_CANONICAL CACTVS 3.341 "Nc1ncnc2n(C[C@H](O)CO[P](O)(O)=O)cnc12" ZAD SMILES CACTVS 3.341 "Nc1ncnc2n(C[CH](O)CO[P](O)(O)=O)cnc12" ZAD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)C[C@@H](COP(=O)(O)O)O)N" ZAD SMILES "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)CC(COP(=O)(O)O)O)N" ZAD InChI InChI 1.03 "InChI=1S/C8H12N5O5P/c9-7-6-8(11-3-10-7)13(4-12-6)1-5(14)2-18-19(15,16)17/h3-5,14H,1-2H2,(H2,9,10,11)(H2,15,16,17)/t5-/m0/s1" ZAD InChIKey InChI 1.03 IDXHXXLVPICOPG-YFKPBYRVSA-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 ZAD "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-3-(6-amino-9H-purin-9-yl)-2-hydroxypropyl dihydrogen phosphate" ZAD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-3-(6-aminopurin-9-yl)-2-hydroxy-propyl] 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 ZAD "Create component" 2008-03-28 EBI ZAD "Modify aromatic_flag" 2011-06-04 RCSB ZAD "Modify descriptor" 2011-06-04 RCSB #