data_A47 # _chem_comp.id A47 _chem_comp.name ;N6-METHOXY ADENOSINE 5'-MONOPHOSPHATE ; _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C11 H16 N5 O7 P" _chem_comp.mon_nstd_parent_comp_id DA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-02-16 _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 361.248 _chem_comp.one_letter_code A _chem_comp.three_letter_code A47 _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 1EDR _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 A47 O3P O3P O 0 1 N Y N 4.336 -7.547 16.547 -4.691 2.112 0.864 O3P A47 1 A47 P P P 0 1 N N N 4.882 -6.275 17.080 -5.222 1.190 -0.165 P A47 2 A47 O1P O1P O 0 1 N N N 4.403 -5.753 18.397 -5.886 2.042 -1.358 O1P A47 3 A47 O2P O2P O 0 1 N N N 4.639 -5.201 15.910 -6.336 0.234 0.496 O2P A47 4 A47 "O5'" O5* O 0 1 N N N 6.470 -6.373 17.138 -4.022 0.291 -0.750 "O5'" A47 5 A47 "C5'" C5* C 0 1 N N N 7.245 -6.441 15.937 -3.400 -0.347 0.367 "C5'" A47 6 A47 "C4'" C4* C 0 1 N N R 8.652 -5.959 16.202 -2.245 -1.222 -0.123 "C4'" A47 7 A47 "O4'" O4* O 0 1 N N N 8.648 -4.545 16.519 -1.145 -0.406 -0.588 "O4'" A47 8 A47 "C3'" C3* C 0 1 N N S 9.377 -6.657 17.356 -1.631 -2.024 1.053 "C3'" A47 9 A47 "O3'" O3* O 0 1 N N N 10.638 -7.125 16.858 -2.341 -3.246 1.263 "O3'" A47 10 A47 "C2'" C2* C 0 1 N N N 9.575 -5.567 18.402 -0.196 -2.300 0.542 "C2'" A47 11 A47 "C1'" C1* C 0 1 N N R 9.522 -4.278 17.601 0.033 -1.228 -0.541 "C1'" A47 12 A47 N9 N9 N 0 1 Y N N 8.989 -3.113 18.312 1.197 -0.409 -0.193 N9 A47 13 A47 C8 C8 C 0 1 Y N N 7.713 -2.942 18.790 1.177 0.781 0.471 C8 A47 14 A47 N7 N7 N 0 1 Y N N 7.498 -1.763 19.324 2.390 1.233 0.610 N7 A47 15 A47 C5 C5 C 0 1 Y N N 8.720 -1.116 19.203 3.263 0.361 0.051 C5 A47 16 A47 C6 C6 C 0 1 Y N N 9.150 0.171 19.568 4.659 0.325 -0.106 C6 A47 17 A47 N6 N6 N 0 1 N N N 8.320 1.150 20.140 5.454 1.345 0.387 N6 A47 18 A47 N1 N1 N 0 1 Y N N 10.432 0.494 19.308 5.198 -0.715 -0.734 N1 A47 19 A47 C2 C2 C 0 1 Y N N 11.219 -0.410 18.719 4.447 -1.693 -1.208 C2 A47 20 A47 N3 N3 N 0 1 Y N N 10.931 -1.645 18.325 3.136 -1.698 -1.089 N3 A47 21 A47 C4 C4 C 0 1 Y N N 9.653 -1.942 18.597 2.508 -0.700 -0.476 C4 A47 22 A47 O1 O1 O 0 1 N N N 7.093 0.612 20.663 6.859 1.288 0.224 O1 A47 23 A47 C1 C1 C 0 1 N N N 6.049 1.459 20.399 7.393 2.467 0.830 C1 A47 24 A47 H1P H1P H 0 1 N N N 4.753 -4.938 18.738 -6.598 2.565 -0.966 H1P A47 25 A47 H2P H2P H 0 1 N N N 4.989 -4.386 16.251 -6.655 -0.350 -0.206 H2P A47 26 A47 "H5'1" 1H5* H 0 0 N N N 6.764 -5.886 15.098 -4.132 -0.968 0.884 "H5'1" A47 27 A47 "H5'2" 2H5* H 0 0 N N N 7.231 -7.461 15.488 -3.018 0.410 1.051 "H5'2" A47 28 A47 "H4'" H4* H 0 1 N N N 9.252 -6.106 15.274 -2.582 -1.894 -0.912 "H4'" A47 29 A47 "H3'" H3* H 0 1 N N N 8.768 -7.498 17.763 -1.612 -1.426 1.964 "H3'" A47 30 A47 HA HA H 0 1 N N N 11.088 -7.558 17.574 -1.857 -3.738 1.940 HA A47 31 A47 "H2'1" 1H2* H 0 0 N N N 10.495 -5.686 19.020 -0.130 -3.299 0.110 "H2'1" A47 32 A47 "H2'2" 2H2* H 0 0 N N N 8.854 -5.609 19.251 0.526 -2.185 1.352 "H2'2" A47 33 A47 "H1'" H1* H 0 1 N N N 10.539 -4.042 17.209 0.191 -1.705 -1.507 "H1'" A47 34 A47 H8 H8 H 0 1 N N N 6.939 -3.725 18.730 0.286 1.277 0.828 H8 A47 35 A47 H6 H6 H 0 1 N N N 8.563 2.140 20.180 5.048 2.098 0.843 H6 A47 36 A47 H2 H2 H 0 1 N N N 12.256 -0.084 18.533 4.927 -2.519 -1.712 H2 A47 37 A47 H1C1 1H1C H 0 0 N N N 5.098 1.042 20.805 8.478 2.468 0.730 H1C1 A47 38 A47 H1C2 2H1C H 0 0 N N N 5.969 1.694 19.312 6.981 3.347 0.336 H1C2 A47 39 A47 H1C3 3H1C H 0 0 N N N 6.245 2.490 20.777 7.126 2.485 1.887 H1C3 A47 40 # 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 A47 O3P P DOUB N N 1 A47 P O1P SING N N 2 A47 P O2P SING N N 3 A47 P "O5'" SING N N 4 A47 O1P H1P SING N N 5 A47 O2P H2P SING N N 6 A47 "O5'" "C5'" SING N N 7 A47 "C5'" "C4'" SING N N 8 A47 "C5'" "H5'1" SING N N 9 A47 "C5'" "H5'2" SING N N 10 A47 "C4'" "O4'" SING N N 11 A47 "C4'" "C3'" SING N N 12 A47 "C4'" "H4'" SING N N 13 A47 "O4'" "C1'" SING N N 14 A47 "C3'" "O3'" SING N N 15 A47 "C3'" "C2'" SING N N 16 A47 "C3'" "H3'" SING N N 17 A47 "O3'" HA SING N N 18 A47 "C2'" "C1'" SING N N 19 A47 "C2'" "H2'1" SING N N 20 A47 "C2'" "H2'2" SING N N 21 A47 "C1'" N9 SING N N 22 A47 "C1'" "H1'" SING N N 23 A47 N9 C8 SING Y N 24 A47 N9 C4 SING Y N 25 A47 C8 N7 DOUB Y N 26 A47 C8 H8 SING N N 27 A47 N7 C5 SING Y N 28 A47 C5 C6 DOUB Y N 29 A47 C5 C4 SING Y N 30 A47 C6 N6 SING N N 31 A47 C6 N1 SING Y N 32 A47 N6 O1 SING N N 33 A47 N6 H6 SING N N 34 A47 N1 C2 DOUB Y N 35 A47 C2 N3 SING Y N 36 A47 C2 H2 SING N N 37 A47 N3 C4 DOUB Y N 38 A47 O1 C1 SING N N 39 A47 C1 H1C1 SING N N 40 A47 C1 H1C2 SING N N 41 A47 C1 H1C3 SING N N 42 # 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 A47 SMILES ACDLabs 10.04 "O=P(O)(O)OCC3OC(n2cnc1c2ncnc1NOC)CC3O" A47 SMILES_CANONICAL CACTVS 3.341 "CONc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3" A47 SMILES CACTVS 3.341 "CONc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3" A47 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CONc1c2c(ncn1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O" A47 SMILES "OpenEye OEToolkits" 1.5.0 "CONc1c2c(ncn1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O" A47 InChI InChI 1.03 "InChI=1S/C11H16N5O7P/c1-21-15-10-9-11(13-4-12-10)16(5-14-9)8-2-6(17)7(23-8)3-22-24(18,19)20/h4-8,17H,2-3H2,1H3,(H,12,13,15)(H2,18,19,20)/t6-,7+,8+/m0/s1" A47 InChIKey InChI 1.03 QJYOZLCAFJUNMR-XLPZGREQSA-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 A47 "SYSTEMATIC NAME" ACDLabs 10.04 ;2'-deoxy-N-methoxyadenosine 5'-(dihydrogen phosphate) ; A47 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-3-hydroxy-5-[6-(methoxyamino)purin-9-yl]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 A47 "Create component" 2000-02-16 RCSB A47 "Modify descriptor" 2011-06-04 RCSB #