data_5NT # _chem_comp.id 5NT _chem_comp.name "2-azanyl-7-[(2~{S},3~{R},5~{S})-5-(hydroxymethyl)-3-oxidanyl-pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-28 _chem_comp.pdbx_modified_date 2016-11-04 _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 265.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5NT _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 5EGR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5NT O2 O1 O 0 1 N N N 108.658 17.911 23.543 4.156 -2.004 -0.440 O2 5NT 1 5NT C10 C1 C 0 1 N N N 107.541 17.597 23.129 3.453 -1.046 -0.165 C10 5NT 2 5NT N4 N1 N 0 1 N N N 106.533 17.286 24.026 4.002 0.149 0.144 N4 5NT 3 5NT C C2 C 0 1 N N N 105.284 16.850 23.684 3.209 1.216 0.450 C 5NT 4 5NT N N2 N 0 1 N N N 104.443 16.565 24.682 3.798 2.418 0.759 N 5NT 5 5NT C9 C3 C 0 1 Y N N 107.114 17.433 21.780 2.050 -1.160 -0.167 C9 5NT 6 5NT C1 C4 C 0 1 Y N N 105.847 16.971 21.476 1.283 -0.033 0.155 C1 5NT 7 5NT N1 N3 N 0 1 N N N 104.895 16.671 22.425 1.901 1.126 0.458 N1 5NT 8 5NT N3 N4 N 0 1 Y N N 107.741 17.648 20.574 1.172 -2.190 -0.430 N3 5NT 9 5NT C8 C5 C 0 1 Y N N 106.910 17.321 19.540 -0.100 -1.730 -0.279 C8 5NT 10 5NT C2 C6 C 0 1 Y N N 105.719 16.868 20.052 -0.069 -0.429 0.075 C2 5NT 11 5NT C3 C7 C 0 1 N N S 104.586 16.243 19.282 -1.267 0.447 0.338 C3 5NT 12 5NT C7 C8 C 0 1 N N R 103.418 17.184 18.897 -1.642 1.221 -0.940 C7 5NT 13 5NT O1 O2 O 0 1 N N N 102.192 16.472 19.063 -1.577 2.628 -0.704 O1 5NT 14 5NT C6 C9 C 0 1 N N N 103.624 17.394 17.407 -3.094 0.796 -1.258 C6 5NT 15 5NT C4 C10 C 0 1 N N S 104.105 16.026 16.937 -3.616 0.294 0.112 C4 5NT 16 5NT N2 N5 N 0 1 N N N 105.064 15.689 18.010 -2.432 -0.388 0.702 N2 5NT 17 5NT C5 C11 C 0 1 N N N 104.742 16.057 15.560 -4.769 -0.693 -0.079 C5 5NT 18 5NT O O3 O 0 1 N N N 105.768 17.037 15.479 -5.307 -1.050 1.196 O 5NT 19 5NT H1 H1 H 0 1 N N N 106.735 17.388 25.000 4.967 0.249 0.147 H1 5NT 20 5NT H2 H2 H 0 1 N N N 103.527 16.219 24.480 4.765 2.499 0.757 H2 5NT 21 5NT H3 H3 H 0 1 N N N 104.730 16.698 25.631 3.247 3.185 0.979 H3 5NT 22 5NT H4 H4 H 0 1 N N N 108.673 17.995 20.469 1.420 -3.093 -0.681 H4 5NT 23 5NT H5 H5 H 0 1 N N N 107.151 17.405 18.491 -0.996 -2.316 -0.420 H5 5NT 24 5NT H6 H6 H 0 1 N N N 104.169 15.425 19.888 -1.045 1.146 1.144 H6 5NT 25 5NT H7 H7 H 0 1 N N N 103.457 18.130 19.457 -0.977 0.944 -1.758 H7 5NT 26 5NT H8 H8 H 0 1 N N N 102.034 16.324 19.988 -1.804 3.167 -1.474 H8 5NT 27 5NT H9 H9 H 0 1 N N N 104.383 18.168 17.217 -3.678 1.648 -1.605 H9 5NT 28 5NT H10 H10 H 0 1 N N N 102.682 17.674 16.912 -3.108 -0.006 -1.997 H10 5NT 29 5NT H11 H11 H 0 1 N N N 103.264 15.317 16.941 -3.924 1.132 0.736 H11 5NT 30 5NT H12 H12 H 0 1 N N N 105.142 14.695 18.087 -2.524 -0.472 1.703 H12 5NT 31 5NT H14 H14 H 0 1 N N N 103.968 16.289 14.814 -5.548 -0.229 -0.684 H14 5NT 32 5NT H15 H15 H 0 1 N N N 105.175 15.069 15.345 -4.403 -1.588 -0.582 H15 5NT 33 5NT H16 H16 H 0 1 N N N 106.145 17.030 14.607 -6.044 -1.674 1.152 H16 5NT 34 # 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 5NT O C5 SING N N 1 5NT C5 C4 SING N N 2 5NT C4 C6 SING N N 3 5NT C4 N2 SING N N 4 5NT C6 C7 SING N N 5 5NT N2 C3 SING N N 6 5NT C7 O1 SING N N 7 5NT C7 C3 SING N N 8 5NT C3 C2 SING N N 9 5NT C8 C2 DOUB Y N 10 5NT C8 N3 SING Y N 11 5NT C2 C1 SING Y N 12 5NT N3 C9 SING Y N 13 5NT C1 C9 DOUB Y N 14 5NT C1 N1 SING N N 15 5NT C9 C10 SING N N 16 5NT N1 C DOUB N N 17 5NT C10 O2 DOUB N N 18 5NT C10 N4 SING N N 19 5NT C N4 SING N N 20 5NT C N SING N N 21 5NT N4 H1 SING N N 22 5NT N H2 SING N N 23 5NT N H3 SING N N 24 5NT N3 H4 SING N N 25 5NT C8 H5 SING N N 26 5NT C3 H6 SING N N 27 5NT C7 H7 SING N N 28 5NT O1 H8 SING N N 29 5NT C6 H9 SING N N 30 5NT C6 H10 SING N N 31 5NT C4 H11 SING N N 32 5NT N2 H12 SING N N 33 5NT C5 H14 SING N N 34 5NT C5 H15 SING N N 35 5NT O H16 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 5NT InChI InChI 1.03 "InChI=1S/C11H15N5O3/c12-11-15-8-5(2-13-9(8)10(19)16-11)7-6(18)1-4(3-17)14-7/h2,4,6-7,13-14,17-18H,1,3H2,(H3,12,15,16,19)/t4-,6+,7-/m0/s1" 5NT InChIKey InChI 1.03 ZIWDWRULEXWPGT-JHYUDYDFSA-N 5NT SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2c(c[nH]c2C(=O)N1)[C@@H]3N[C@H](CO)C[C@H]3O" 5NT SMILES CACTVS 3.385 "NC1=Nc2c(c[nH]c2C(=O)N1)[CH]3N[CH](CO)C[CH]3O" 5NT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1c(c2c([nH]1)C(=O)NC(=N2)N)[C@H]3[C@@H](C[C@H](N3)CO)O" 5NT SMILES "OpenEye OEToolkits" 2.0.4 "c1c(c2c([nH]1)C(=O)NC(=N2)N)C3C(CC(N3)CO)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 5NT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-azanyl-7-[(2~{S},3~{R},5~{S})-5-(hydroxymethyl)-3-oxidanyl-pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5NT "Create component" 2015-10-28 EBI 5NT "Initial release" 2016-11-09 RCSB #