data_24H # _chem_comp.id 24H _chem_comp.name "{[(1S)-2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1-(hydroxymethyl)ethoxy]methyl}phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H14 N5 O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-15 _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 319.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 24H _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 3GEP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 24H C4 C4 C 0 1 Y N N 16.782 14.934 19.134 -1.168 0.927 -0.337 C4 24H 1 24H C5 C5 C 0 1 Y N N 17.877 15.772 19.007 -2.111 0.187 -1.059 C5 24H 2 24H C6 C6 C 0 1 N N N 17.856 17.022 19.618 -3.259 -0.289 -0.384 C6 24H 3 24H C8 C8 C 0 1 Y N N 18.279 13.927 17.923 -0.525 0.724 -2.435 C8 24H 4 24H O6 O6 O 0 1 N N N 18.843 17.788 19.521 -4.107 -0.938 -0.973 O6 24H 5 24H N7 N7 N 0 1 Y N N 18.798 15.133 18.257 -1.661 0.098 -2.334 N7 24H 6 24H N1 N1 N 0 1 N N N 16.764 17.396 20.325 -3.393 -0.007 0.931 N1 24H 7 24H C2 C2 C 0 1 N N N 15.692 16.570 20.441 -2.440 0.719 1.580 C2 24H 8 24H N2 N2 N 0 1 N N N 14.614 16.962 21.162 -2.603 0.990 2.916 N2 24H 9 24H N3 N3 N 0 1 N N N 15.704 15.348 19.852 -1.369 1.167 0.964 N3 24H 10 24H N9 N9 N 0 1 Y N N 17.043 13.810 18.445 -0.177 1.248 -1.224 N9 24H 11 24H CAJ CAJ C 0 1 N N N 16.136 12.653 18.339 1.033 2.021 -0.930 CAJ 24H 12 24H CAS CAS C 0 1 N N S 16.006 11.971 16.960 2.110 1.090 -0.372 CAS 24H 13 24H CAH CAH C 0 1 N N N 14.546 12.122 16.563 3.412 1.872 -0.182 CAH 24H 14 24H OAD OAD O 0 1 N N N 13.826 11.231 17.429 3.167 3.009 0.647 OAD 24H 15 24H OAN OAN O 0 1 N N N 16.942 12.425 15.965 1.682 0.565 0.886 OAN 24H 16 24H CAI CAI C 0 1 N N N 16.674 12.085 14.602 2.269 -0.693 1.222 CAI 24H 17 24H PAU PAU P 0 1 N N N 17.932 10.965 13.916 1.485 -2.012 0.237 PAU 24H 18 24H OAE OAE O 0 1 N N N 19.020 10.863 14.946 0.017 -1.960 0.424 OAE 24H 19 24H OAF OAF O 0 1 N N N 17.148 9.687 13.724 1.836 -1.800 -1.320 OAF 24H 20 24H OAC OAC O 0 1 N N N 18.360 11.621 12.634 2.037 -3.445 0.722 OAC 24H 21 24H H8 H8 H 0 1 N N N 18.779 13.176 17.330 0.058 0.811 -3.340 H8 24H 22 24H HN1 HN1 H 0 1 N N N 16.746 18.292 20.768 -4.172 -0.323 1.416 HN1 24H 23 24H HN2 HN2 H 0 1 N N N 13.917 16.245 21.149 -3.388 0.665 3.384 HN2 24H 24 24H HN2A HN2A H 0 0 N N N 14.528 17.838 21.637 -1.933 1.505 3.391 HN2A 24H 25 24H HAJ HAJ H 0 1 N N N 16.509 11.890 19.038 1.395 2.490 -1.845 HAJ 24H 26 24H HAJA HAJA H 0 0 N N N 15.135 13.056 18.552 0.802 2.791 -0.194 HAJA 24H 27 24H HAS HAS H 0 1 N N N 16.286 10.910 17.033 2.278 0.269 -1.070 HAS 24H 28 24H HAH HAH H 0 1 N N N 14.208 13.160 16.698 4.155 1.230 0.291 HAH 24H 29 24H HAHA HAHA H 0 0 N N N 14.384 11.881 15.502 3.782 2.202 -1.153 HAHA 24H 30 24H HOAD HOAD H 0 0 N N N 13.667 10.410 16.978 3.950 3.553 0.810 HOAD 24H 31 24H HAI HAI H 0 1 N N N 15.695 11.586 14.551 3.337 -0.665 1.005 HAI 24H 32 24H HAIA HAIA H 0 0 N N N 16.686 13.013 14.011 2.119 -0.894 2.282 HAIA 24H 33 24H HOAF HOAF H 0 0 N N N 16.984 9.552 12.798 2.782 -1.822 -1.516 HOAF 24H 34 24H HOAC HOAC H 0 0 N N N 18.450 12.557 12.771 1.661 -4.194 0.240 HOAC 24H 35 # 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 24H C4 C5 DOUB Y N 1 24H C4 N3 SING N N 2 24H C4 N9 SING Y N 3 24H C5 C6 SING N N 4 24H C5 N7 SING Y N 5 24H C6 O6 DOUB N N 6 24H C6 N1 SING N N 7 24H C8 N7 DOUB Y N 8 24H C8 N9 SING Y N 9 24H N1 C2 SING N N 10 24H C2 N2 SING N N 11 24H C2 N3 DOUB N N 12 24H N9 CAJ SING N N 13 24H CAJ CAS SING N N 14 24H CAS CAH SING N N 15 24H CAS OAN SING N N 16 24H CAH OAD SING N N 17 24H OAN CAI SING N N 18 24H CAI PAU SING N N 19 24H PAU OAE DOUB N N 20 24H PAU OAF SING N N 21 24H PAU OAC SING N N 22 24H C8 H8 SING N N 23 24H N1 HN1 SING N N 24 24H N2 HN2 SING N N 25 24H N2 HN2A SING N N 26 24H CAJ HAJ SING N N 27 24H CAJ HAJA SING N N 28 24H CAS HAS SING N N 29 24H CAH HAH SING N N 30 24H CAH HAHA SING N N 31 24H OAD HOAD SING N N 32 24H CAI HAI SING N N 33 24H CAI HAIA SING N N 34 24H OAF HOAF SING N N 35 24H OAC HOAC SING N N 36 # 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 24H SMILES ACDLabs 10.04 "O=P(O)(O)COC(CO)Cn1c2N=C(NC(=O)c2nc1)N" 24H SMILES_CANONICAL CACTVS 3.341 "NC1=Nc2n(C[C@@H](CO)OC[P](O)(O)=O)cnc2C(=O)N1" 24H SMILES CACTVS 3.341 "NC1=Nc2n(C[CH](CO)OC[P](O)(O)=O)cnc2C(=O)N1" 24H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1C[C@@H](CO)OCP(=O)(O)O)N=C(NC2=O)N" 24H SMILES "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1CC(CO)OCP(=O)(O)O)N=C(NC2=O)N" 24H InChI InChI 1.03 "InChI=1S/C9H14N5O6P/c10-9-12-7-6(8(16)13-9)11-3-14(7)1-5(2-15)20-4-21(17,18)19/h3,5,15H,1-2,4H2,(H2,17,18,19)(H3,10,12,13,16)/t5-/m0/s1" 24H InChIKey InChI 1.03 VXDNQJCXIVLMQW-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 24H "SYSTEMATIC NAME" ACDLabs 10.04 "{[(1S)-2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1-(hydroxymethyl)ethoxy]methyl}phosphonic acid" 24H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-propan-2-yl]oxymethylphosphonic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 24H "Create component" 2009-04-15 PDBJ 24H "Modify descriptor" 2011-06-04 RCSB #