data_OAH # _chem_comp.id OAH _chem_comp.name "9-(2-deoxy-5-O-phosphono-alpha-D-threo-pentofuranosyl)-9H-purin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 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 2011-03-03 _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 331.222 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OAH _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 3OAH _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 OAH P P P 0 1 N N N -47.278 93.179 240.037 4.592 -0.939 0.146 P OAH 1 OAH N1 N1 N 0 1 Y N N -43.396 85.440 244.053 -5.790 -0.357 0.405 N1 OAH 2 OAH C2 C2 C 0 1 Y N N -43.707 86.238 243.046 -5.298 0.759 0.910 C2 OAH 3 OAH N3 N3 N 0 1 Y N N -44.682 87.125 243.139 -4.013 1.041 0.883 N3 OAH 4 OAH C4 C4 C 0 1 Y N N -45.392 87.241 244.271 -3.145 0.197 0.336 C4 OAH 5 OAH C5 C5 C 0 1 Y N N -45.096 86.420 245.350 -3.618 -1.006 -0.216 C5 OAH 6 OAH C6 C6 C 0 1 Y N N -44.062 85.501 245.214 -4.999 -1.262 -0.163 C6 OAH 7 OAH N6 N6 N 0 1 N N N -43.730 84.703 246.225 -5.523 -2.430 -0.690 N6 OAH 8 OAH N7 N7 N 0 1 Y N N -45.935 86.735 246.332 -2.543 -1.673 -0.701 N7 OAH 9 OAH C8 C8 C 0 1 Y N N -46.727 87.711 245.894 -1.467 -0.973 -0.487 C8 OAH 10 OAH N9 N9 N 0 1 Y N N -46.399 88.026 244.642 -1.786 0.189 0.150 N9 OAH 11 OAH "C1'" "C1'" C 0 1 N N S -47.022 89.078 243.807 -0.849 1.237 0.561 "C1'" OAH 12 OAH O1P O1P O 0 1 N N N -46.284 93.713 241.185 5.135 -0.228 1.485 O1P OAH 13 OAH "C2'" "C2'" C 0 1 N N N -48.514 89.278 244.064 -0.780 2.332 -0.521 "C2'" OAH 14 OAH O2P O2P O 0 1 N N N -46.337 92.752 238.803 5.415 -0.511 -1.008 O2P OAH 15 OAH "C3'" "C3'" C 0 1 N N R -48.803 90.211 242.889 0.690 2.296 -1.005 "C3'" OAH 16 OAH "O3'" "O3'" O 0 1 N N N -48.445 91.557 243.213 1.467 3.301 -0.351 "O3'" OAH 17 OAH O3P O3P O 0 1 N N N -48.308 94.173 239.663 4.688 -2.537 0.310 O3P OAH 18 OAH "C4'" "C4'" C 0 1 N N R -47.884 89.677 241.786 1.140 0.878 -0.569 "C4'" OAH 19 OAH "O4'" "O4'" O 0 1 N N N -47.017 88.718 242.418 0.472 0.687 0.697 "O4'" OAH 20 OAH "C5'" "C5'" C 0 1 N N N -47.064 90.835 241.214 2.659 0.826 -0.389 "C5'" OAH 21 OAH "O5'" "O5'" O 0 1 N N N -47.911 91.814 240.609 3.059 -0.515 -0.102 "O5'" OAH 22 OAH H2 H2 H 0 1 N N N -43.150 86.163 242.124 -5.977 1.468 1.362 H2 OAH 23 OAH HN6 HN6 H 0 1 N N N -42.964 84.120 245.953 -6.478 -2.595 -0.647 HN6 OAH 24 OAH HN6A HN6A H 0 0 N N N -43.463 85.257 247.013 -4.936 -3.082 -1.102 HN6A OAH 25 OAH H8 H8 H 0 1 N N N -47.516 88.177 246.467 -0.468 -1.270 -0.772 H8 OAH 26 OAH "H1'" "H1'" H 0 1 N N N -46.429 89.969 244.060 -1.171 1.671 1.508 "H1'" OAH 27 OAH HO1P HO1P H 0 0 N N N -45.386 93.656 240.879 4.642 -0.463 2.282 HO1P OAH 28 OAH "H2'" "H2'" H 0 1 N N N -49.094 88.344 244.037 -1.458 2.100 -1.342 "H2'" OAH 29 OAH "H2'A" "H2'A" H 0 0 N N N -48.736 89.724 245.045 -1.019 3.306 -0.094 "H2'A" OAH 30 OAH "H3'" "H3'" H 0 1 N N N -49.866 90.229 242.607 0.746 2.407 -2.087 "H3'" OAH 31 OAH "HO3'" "HO3'" H 0 0 N N N -48.631 92.122 242.472 1.166 4.204 -0.521 "HO3'" OAH 32 OAH HO3P HO3P H 0 0 N N N -48.225 94.384 238.740 5.585 -2.864 0.463 HO3P OAH 33 OAH "H4'" "H4'" H 0 1 N N N -48.449 89.216 240.962 0.812 0.132 -1.293 "H4'" OAH 34 OAH "H5'" "H5'" H 0 1 N N N -46.497 91.308 242.029 3.145 1.162 -1.306 "H5'" OAH 35 OAH "H5'A" "H5'A" H 0 0 N N N -46.373 90.442 240.454 2.950 1.477 0.435 "H5'A" OAH 36 # 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 OAH O2P P DOUB N N 1 OAH O3P P SING N N 2 OAH P "O5'" SING N N 3 OAH P O1P SING N N 4 OAH C2 N1 DOUB Y N 5 OAH N1 C6 SING Y N 6 OAH C2 N3 SING Y N 7 OAH C2 H2 SING N N 8 OAH N3 C4 DOUB Y N 9 OAH C4 N9 SING Y N 10 OAH C4 C5 SING Y N 11 OAH C6 C5 DOUB Y N 12 OAH C5 N7 SING Y N 13 OAH C6 N6 SING N N 14 OAH N6 HN6 SING N N 15 OAH N6 HN6A SING N N 16 OAH C8 N7 DOUB Y N 17 OAH N9 C8 SING Y N 18 OAH C8 H8 SING N N 19 OAH "C1'" N9 SING N N 20 OAH "O4'" "C1'" SING N N 21 OAH "C1'" "C2'" SING N N 22 OAH "C1'" "H1'" SING N N 23 OAH O1P HO1P SING N N 24 OAH "C3'" "C2'" SING N N 25 OAH "C2'" "H2'" SING N N 26 OAH "C2'" "H2'A" SING N N 27 OAH "C4'" "C3'" SING N N 28 OAH "C3'" "O3'" SING N N 29 OAH "C3'" "H3'" SING N N 30 OAH "O3'" "HO3'" SING N N 31 OAH O3P HO3P SING N N 32 OAH "C5'" "C4'" SING N N 33 OAH "C4'" "O4'" SING N N 34 OAH "C4'" "H4'" SING N N 35 OAH "O5'" "C5'" SING N N 36 OAH "C5'" "H5'" SING N N 37 OAH "C5'" "H5'A" SING N N 38 # 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 OAH SMILES ACDLabs 12.01 "O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O" OAH SMILES_CANONICAL CACTVS 3.370 "Nc1ncnc2n(cnc12)[C@@H]3C[C@@H](O)[C@@H](CO[P](O)(O)=O)O3" OAH SMILES CACTVS 3.370 "Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3" OAH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1nc(c2c(n1)n(cn2)[C@@H]3C[C@H]([C@H](O3)COP(=O)(O)O)O)N" OAH SMILES "OpenEye OEToolkits" 1.7.0 "c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O)N" OAH InChI InChI 1.03 "InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6-,7+/m1/s1" OAH InChIKey InChI 1.03 KHWCHTKSEGGWEX-QYNIQEEDSA-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 OAH "SYSTEMATIC NAME" ACDLabs 12.01 "9-(2-deoxy-5-O-phosphono-alpha-D-threo-pentofuranosyl)-9H-purin-6-amine" OAH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(2R,3R,5S)-5-(6-aminopurin-9-yl)-3-hydroxy-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 OAH "Create component" 2011-03-03 RCSB OAH "Modify aromatic_flag" 2011-06-04 RCSB OAH "Modify descriptor" 2011-06-04 RCSB #