data_MTU # _chem_comp.id MTU _chem_comp.name 9-BETA-D-RIBOFURANOSYL-9H-PURIN-2-AMINE _chem_comp.type "RNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C10 H14 N5 O7 P" _chem_comp.mon_nstd_parent_comp_id A _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-04-09 _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 347.221 _chem_comp.one_letter_code A _chem_comp.three_letter_code MTU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1T0D _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 MTU P P P 0 1 N N N -9.332 -5.668 3.728 6.145 3.523 -0.251 P MTU 1 MTU OP1 O1P O 0 1 N N N -10.530 -6.410 4.215 6.560 4.952 -0.444 OP1 MTU 2 MTU OP2 O2P O 0 1 N N N -7.977 -6.031 4.239 6.456 2.538 -1.495 OP2 MTU 3 MTU "O5'" O5* O 0 1 N N N -9.293 -5.779 2.144 4.566 3.301 0.029 "O5'" MTU 4 MTU "C5'" C5* C 0 1 N N N -10.405 -5.375 1.356 4.092 1.980 0.223 "C5'" MTU 5 MTU "C4'" C4* C 0 1 N N R -10.068 -5.542 -0.100 2.595 2.031 0.465 "C4'" MTU 6 MTU "O4'" O4* O 0 1 N N N -9.234 -4.448 -0.552 1.933 2.574 -0.689 "O4'" MTU 7 MTU "C1'" C1* C 0 1 N N R -8.244 -4.939 -1.431 0.622 1.976 -0.784 "C1'" MTU 8 MTU N9 N9 N 0 1 Y N N -6.939 -4.587 -0.872 0.424 1.450 -2.136 N9 MTU 9 MTU C4 C4 C 0 1 Y N N -5.903 -4.002 -1.555 1.374 0.901 -2.951 C4 MTU 10 MTU N3 N3 N 0 1 Y N N -5.880 -3.658 -2.854 2.679 0.733 -2.687 N3 MTU 11 MTU C2 C2 C 0 1 Y N N -4.712 -3.109 -3.169 3.302 0.156 -3.737 C2 MTU 12 MTU N2 N2 N 0 1 N N N -4.580 -2.710 -4.390 4.688 -0.073 -3.575 N2 MTU 13 MTU N1 N1 N 0 1 Y N N -3.645 -2.885 -2.390 2.781 -0.233 -4.926 N1 MTU 14 MTU C6 C6 C 0 1 Y N N -3.703 -3.244 -1.088 1.456 -0.031 -5.124 C6 MTU 15 MTU C5 C5 C 0 1 Y N N -4.888 -3.834 -0.630 0.703 0.556 -4.113 C5 MTU 16 MTU N7 N7 N 0 1 Y N N -5.274 -4.308 0.615 -0.627 0.882 -4.020 N7 MTU 17 MTU C8 C8 C 0 1 Y N N -6.493 -4.747 0.420 -0.762 1.415 -2.823 C8 MTU 18 MTU "C2'" C2* C 0 1 N N R -8.484 -6.438 -1.628 0.518 0.913 0.310 "C2'" MTU 19 MTU "O2'" O2* O 0 1 N N N -9.205 -6.625 -2.828 -0.210 1.445 1.415 "O2'" MTU 20 MTU "C3'" C3* C 0 1 N N S -9.263 -6.798 -0.365 1.969 0.663 0.677 "C3'" MTU 21 MTU "O3'" O3* O 0 1 N N N -10.180 -7.879 -0.497 2.143 0.197 1.998 "O3'" MTU 22 MTU O1 O1 O 0 1 N N N ? ? ? 6.843 2.773 1.000 O1 MTU 23 MTU HO2P HO2P H 0 0 N N N -7.373 -6.108 3.510 7.351 2.548 -1.896 HO2P MTU 24 MTU "H5'" 1H5* H 0 1 N N N -10.639 -4.320 1.562 4.308 1.388 -0.668 "H5'" MTU 25 MTU "H5''" 2H5* H 0 0 N N N -11.278 -5.996 1.605 4.597 1.541 1.085 "H5''" MTU 26 MTU "H4'" H4* H 0 1 N N N -11.033 -5.583 -0.626 2.399 2.693 1.317 "H4'" MTU 27 MTU "H1'" H1* H 0 1 N N N -8.283 -4.491 -2.435 -0.125 2.769 -0.673 "H1'" MTU 28 MTU HN21 1HN2 H 0 0 N N N -5.286 -2.788 -5.094 5.242 0.618 -3.114 HN21 MTU 29 MTU HN22 2HN2 H 0 0 N N N -3.674 -2.313 -4.534 5.100 -0.873 -4.006 HN22 MTU 30 MTU H6 H6 H 0 1 N N N -2.866 -3.082 -0.425 1.049 -0.345 -6.076 H6 MTU 31 MTU H8 H8 H 0 1 N N N -7.092 -5.193 1.200 -1.684 1.791 -2.402 H8 MTU 32 MTU "H2'" H2* H 0 1 N N N -7.590 -7.070 -1.738 -0.000 0.001 -0.003 "H2'" MTU 33 MTU "HO2'" HO2* H 0 0 N N N -10.134 -6.667 -2.636 -1.062 1.768 1.071 "HO2'" MTU 34 MTU "H3'" H3* H 0 1 N N N -8.562 -7.120 0.420 2.403 -0.065 -0.019 "H3'" MTU 35 MTU "HO3'" HO3* H 0 0 N Y N -9.701 -8.699 -0.526 3.003 0.531 2.294 "HO3'" MTU 36 MTU HO1 HO1 H 0 1 N N N 0.763 0.473 -0.310 7.814 2.842 1.113 HO1 MTU 37 # 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 MTU P OP1 DOUB N N 1 MTU P OP2 SING N N 2 MTU P "O5'" SING N N 3 MTU P O1 SING N N 4 MTU OP2 HO2P SING N N 5 MTU "O5'" "C5'" SING N N 6 MTU "C5'" "C4'" SING N N 7 MTU "C5'" "H5'" SING N N 8 MTU "C5'" "H5''" SING N N 9 MTU "C4'" "O4'" SING N N 10 MTU "C4'" "C3'" SING N N 11 MTU "C4'" "H4'" SING N N 12 MTU "O4'" "C1'" SING N N 13 MTU "C1'" N9 SING N N 14 MTU "C1'" "C2'" SING N N 15 MTU "C1'" "H1'" SING N N 16 MTU N9 C4 SING Y N 17 MTU N9 C8 SING Y N 18 MTU C4 N3 DOUB Y N 19 MTU C4 C5 SING Y N 20 MTU N3 C2 SING Y N 21 MTU C2 N2 SING N N 22 MTU C2 N1 DOUB Y N 23 MTU N2 HN21 SING N N 24 MTU N2 HN22 SING N N 25 MTU N1 C6 SING Y N 26 MTU C6 C5 DOUB Y N 27 MTU C6 H6 SING N N 28 MTU C5 N7 SING Y N 29 MTU N7 C8 DOUB Y N 30 MTU C8 H8 SING N N 31 MTU "C2'" "O2'" SING N N 32 MTU "C2'" "C3'" SING N N 33 MTU "C2'" "H2'" SING N N 34 MTU "O2'" "HO2'" SING N N 35 MTU "C3'" "O3'" SING N N 36 MTU "C3'" "H3'" SING N N 37 MTU "O3'" "HO3'" SING N N 38 MTU O1 HO1 SING N N 39 # 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 MTU SMILES ACDLabs 10.04 "O=P(O)(O)OCC3OC(n2cnc1cnc(nc12)N)C(O)C3O" MTU SMILES_CANONICAL CACTVS 3.341 "Nc1ncc2ncn([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1" MTU SMILES CACTVS 3.341 "Nc1ncc2ncn([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c2n1" MTU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c2c(nc(n1)N)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O" MTU SMILES "OpenEye OEToolkits" 1.5.0 "c1c2c(nc(n1)N)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O" MTU InChI InChI 1.03 "InChI=1S/C10H14N5O7P/c11-10-12-1-4-8(14-10)15(3-13-4)9-7(17)6(16)5(22-9)2-21-23(18,19)20/h1,3,5-7,9,16-17H,2H2,(H2,11,12,14)(H2,18,19,20)/t5-,6-,7-,9-/m1/s1" MTU InChIKey InChI 1.03 ZBZOSANSUPOJNF-JXOAFFINSA-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 MTU "SYSTEMATIC NAME" ACDLabs 10.04 "9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purin-2-amine" MTU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(2-aminopurin-9-yl)-3,4-dihydroxy-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 MTU "Create component" 2004-04-09 RCSB MTU "Modify descriptor" 2011-06-04 RCSB #