data_6MD # _chem_comp.id 6MD _chem_comp.name N-methyladenosine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-17 _chem_comp.pdbx_modified_date 2013-11-01 _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 281.268 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6MD _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 4LMP _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 6MD "O5'" "O5'" O 0 1 N N N 43.247 44.347 118.264 -4.664 -2.363 0.653 "O5'" 6MD 1 6MD "C5'" "C5'" C 0 1 N N N 43.650 43.328 117.383 -4.415 -1.310 -0.280 "C5'" 6MD 2 6MD "C4'" "C4'" C 0 1 N N R 45.156 43.352 117.183 -3.492 -0.270 0.359 "C4'" 6MD 3 6MD "O4'" "O4'" O 0 1 N N N 45.757 44.628 117.259 -2.194 -0.843 0.589 "O4'" 6MD 4 6MD "C3'" "C3'" C 0 1 N N S 45.884 42.493 118.171 -3.304 0.923 -0.599 "C3'" 6MD 5 6MD "O3'" "O3'" O 0 1 N N N 46.256 41.338 117.484 -3.765 2.131 0.010 "O3'" 6MD 6 6MD "C2'" "C2'" C 0 1 N N R 47.075 43.335 118.600 -1.774 0.983 -0.832 "C2'" 6MD 7 6MD "O2'" "O2'" O 0 1 N N N 48.227 42.562 118.774 -1.312 2.335 -0.832 "O2'" 6MD 8 6MD "C1'" "C1'" C 0 1 N N R 47.133 44.376 117.498 -1.227 0.211 0.396 "C1'" 6MD 9 6MD N9 N9 N 0 1 Y N N 47.919 45.603 117.748 0.095 -0.348 0.106 N9 6MD 10 6MD C8 C8 C 0 1 Y N N 48.009 46.382 118.835 0.353 -1.581 -0.414 C8 6MD 11 6MD N7 N7 N 0 1 Y N N 48.855 47.414 118.613 1.637 -1.750 -0.542 N7 6MD 12 6MD C5 C5 C 0 1 Y N N 49.312 47.302 117.377 2.283 -0.640 -0.113 C5 6MD 13 6MD C6 C6 C 0 1 Y N N 50.230 48.010 116.496 3.631 -0.256 -0.015 C6 6MD 14 6MD N6 N6 N 0 1 N N N 50.878 49.105 116.874 4.642 -1.113 -0.414 N6 6MD 15 6MD N1 N1 N 0 1 Y N N 50.412 47.531 115.274 3.914 0.949 0.469 N1 6MD 16 6MD C2 C2 C 0 1 Y N N 49.807 46.441 114.836 2.956 1.773 0.853 C2 6MD 17 6MD N3 N3 N 0 1 Y N N 48.964 45.745 115.582 1.680 1.457 0.779 N3 6MD 18 6MD C4 C4 C 0 1 Y N N 48.701 46.111 116.828 1.301 0.276 0.303 C4 6MD 19 6MD CZ CZ C 0 1 N N N 51.882 49.417 116.066 6.042 -0.696 -0.305 CZ 6MD 20 6MD H1 H1 H 0 1 N N N 42.304 44.315 118.376 -5.243 -3.059 0.314 H1 6MD 21 6MD H2 H2 H 0 1 N N N 43.155 43.474 116.412 -3.939 -1.719 -1.171 H2 6MD 22 6MD H3 H3 H 0 1 N N N 43.357 42.353 117.801 -5.358 -0.838 -0.556 H3 6MD 23 6MD H4 H4 H 0 1 N N N 45.353 42.937 116.184 -3.918 0.073 1.302 H4 6MD 24 6MD H5 H5 H 0 1 N N N 45.243 42.272 119.037 -3.826 0.744 -1.538 H5 6MD 25 6MD H6 H6 H 0 1 N N N 46.724 40.757 118.071 -4.706 2.125 0.232 H6 6MD 26 6MD H7 H7 H 0 1 N N N 46.818 43.842 119.542 -1.503 0.481 -1.761 H7 6MD 27 6MD H8 H8 H 0 1 N N N 48.090 41.944 119.483 -1.697 2.883 -1.530 H8 6MD 28 6MD H9 H9 H 0 1 N N N 47.556 43.885 116.609 -1.186 0.859 1.271 H9 6MD 29 6MD H10 H10 H 0 1 N N N 47.479 46.210 119.760 -0.397 -2.311 -0.681 H10 6MD 30 6MD H11 H11 H 0 1 N N N 51.243 48.958 117.794 4.423 -1.990 -0.766 H11 6MD 31 6MD H12 H12 H 0 1 N N N 50.008 46.105 113.830 3.230 2.743 1.241 H12 6MD 32 6MD H13 H13 H 0 1 N N N 52.377 50.329 116.431 6.202 0.199 -0.907 H13 6MD 33 6MD H14 H14 H 0 1 N N N 52.607 48.590 116.046 6.277 -0.480 0.737 H14 6MD 34 6MD H15 H15 H 0 1 N N N 51.495 49.591 115.051 6.689 -1.497 -0.665 H15 6MD 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 6MD C2 N1 DOUB Y N 1 6MD C2 N3 SING Y N 2 6MD N1 C6 SING Y N 3 6MD N3 C4 DOUB Y N 4 6MD CZ N6 SING N N 5 6MD C6 N6 SING N N 6 6MD C6 C5 DOUB Y N 7 6MD C4 C5 SING Y N 8 6MD C4 N9 SING Y N 9 6MD "C4'" "O4'" SING N N 10 6MD "C4'" "C5'" SING N N 11 6MD "C4'" "C3'" SING N N 12 6MD "O4'" "C1'" SING N N 13 6MD C5 N7 SING Y N 14 6MD "C5'" "O5'" SING N N 15 6MD "O3'" "C3'" SING N N 16 6MD "C1'" N9 SING N N 17 6MD "C1'" "C2'" SING N N 18 6MD N9 C8 SING Y N 19 6MD "C3'" "C2'" SING N N 20 6MD "C2'" "O2'" SING N N 21 6MD N7 C8 DOUB Y N 22 6MD "O5'" H1 SING N N 23 6MD "C5'" H2 SING N N 24 6MD "C5'" H3 SING N N 25 6MD "C4'" H4 SING N N 26 6MD "C3'" H5 SING N N 27 6MD "O3'" H6 SING N N 28 6MD "C2'" H7 SING N N 29 6MD "O2'" H8 SING N N 30 6MD "C1'" H9 SING N N 31 6MD C8 H10 SING N N 32 6MD N6 H11 SING N N 33 6MD C2 H12 SING N N 34 6MD CZ H13 SING N N 35 6MD CZ H14 SING N N 36 6MD CZ H15 SING N N 37 # 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 6MD SMILES ACDLabs 12.01 "n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)NC" 6MD InChI InChI 1.03 "InChI=1S/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1" 6MD InChIKey InChI 1.03 VQAYFKKCNSOZKM-IOSLPCCCSA-N 6MD SMILES_CANONICAL CACTVS 3.385 "CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O" 6MD SMILES CACTVS 3.385 "CNc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O" 6MD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O" 6MD SMILES "OpenEye OEToolkits" 1.7.6 "CNc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O" # 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 6MD "SYSTEMATIC NAME" ACDLabs 12.01 N-methyladenosine 6MD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6MD "Create component" 2013-07-17 RCSB 6MD "Initial release" 2013-11-06 RCSB #