data_9LB # _chem_comp.id 9LB _chem_comp.name "(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(5-phenyl-4~{H}-1,2,4-triazol-3-yl)oxane-3,4-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H18 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-01 _chem_comp.pdbx_modified_date 2017-09-22 _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 306.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9LB _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 5O54 _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 9LB "O6'" O1 O 0 1 N N N 33.165 18.576 27.113 3.178 3.507 0.178 "O6'" 9LB 1 9LB "C6'" C1 C 0 1 N N N 32.112 19.330 27.726 3.846 2.344 -0.317 "C6'" 9LB 2 9LB "C5'" C2 C 0 1 N N R 32.206 20.817 27.386 3.202 1.093 0.282 "C5'" 9LB 3 9LB "C4'" C3 C 0 1 N N S 32.318 21.066 25.873 3.992 -0.145 -0.150 "C4'" 9LB 4 9LB "O4'" O2 O 0 1 N N N 31.110 20.674 25.206 5.325 -0.063 0.361 "O4'" 9LB 5 9LB "C3'" C4 C 0 1 N N R 32.581 22.530 25.541 3.307 -1.398 0.404 "C3'" 9LB 6 9LB "O3'" O3 O 0 1 N N N 32.879 22.597 24.138 3.997 -2.562 -0.055 "O3'" 9LB 7 9LB "O5'" O4 O 0 1 N N N 33.332 21.376 28.068 1.855 0.981 -0.181 "O5'" 9LB 8 9LB "C1'" C5 C 0 1 N N R 33.431 22.788 27.898 1.149 -0.146 0.342 "C1'" 9LB 9 9LB "C2'" C6 C 0 1 N N R 33.703 23.102 26.420 1.857 -1.434 -0.088 "C2'" 9LB 10 9LB "N2'" N1 N 0 1 N N N 33.864 24.565 26.239 1.168 -2.592 0.497 "N2'" 9LB 11 9LB C1 C7 C 0 1 Y N N 34.518 23.297 28.765 -0.261 -0.147 -0.190 C1 9LB 12 9LB N2 N2 N 0 1 Y N N 35.814 23.300 28.476 -0.617 -0.303 -1.437 N2 9LB 13 9LB N3 N3 N 0 1 Y N N 36.552 23.853 29.507 -1.898 -0.251 -1.540 N3 9LB 14 9LB C4 C8 C 0 1 Y N N 35.644 24.187 30.448 -2.430 -0.056 -0.354 C4 9LB 15 9LB N5 N4 N 0 1 Y N N 34.404 23.849 29.994 -1.398 0.009 0.542 N5 9LB 16 9LB C6 C9 C 0 1 Y N N 35.962 24.820 31.762 -3.872 0.062 -0.045 C6 9LB 17 9LB C7 C10 C 0 1 Y N N 37.272 25.205 32.049 -4.817 -0.032 -1.067 C7 9LB 18 9LB C8 C11 C 0 1 Y N N 37.569 25.798 33.271 -6.161 0.079 -0.773 C8 9LB 19 9LB C9 C12 C 0 1 Y N N 36.572 26.010 34.219 -6.571 0.284 0.532 C9 9LB 20 9LB C10 C13 C 0 1 Y N N 35.264 25.627 33.936 -5.639 0.378 1.550 C10 9LB 21 9LB C11 C14 C 0 1 Y N N 34.960 25.031 32.714 -4.293 0.264 1.269 C11 9LB 22 9LB H1 H1 H 0 1 N N N 33.075 17.659 27.345 3.535 4.339 -0.161 H1 9LB 23 9LB H2 H2 H 0 1 N N N 31.145 18.944 27.371 3.761 2.312 -1.403 H2 9LB 24 9LB H3 H3 H 0 1 N N N 32.177 19.210 28.817 4.898 2.382 -0.036 H3 9LB 25 9LB H4 H4 H 0 1 N N N 31.287 21.306 27.742 3.207 1.166 1.370 H4 9LB 26 9LB H5 H5 H 0 1 N N N 33.159 20.469 25.490 4.022 -0.197 -1.238 H5 9LB 27 9LB H6 H6 H 0 1 N N N 30.923 19.762 25.398 5.816 0.711 0.053 H6 9LB 28 9LB H7 H7 H 0 1 N N N 31.663 23.099 25.747 3.322 -1.370 1.494 H7 9LB 29 9LB H8 H8 H 0 1 N N N 33.049 23.499 23.893 4.924 -2.602 0.215 H8 9LB 30 9LB H9 H9 H 0 1 N N N 32.484 23.268 28.187 1.127 -0.089 1.430 H9 9LB 31 9LB H10 H10 H 0 1 N N N 34.643 22.607 26.135 1.843 -1.512 -1.175 H10 9LB 32 9LB H11 H11 H 0 1 N N N 34.602 24.895 26.828 1.621 -3.454 0.232 H11 9LB 33 9LB H12 H12 H 0 1 N N N 34.087 24.760 25.284 1.110 -2.508 1.501 H12 9LB 34 9LB H15 H15 H 0 1 N N N 38.055 25.043 31.323 -4.498 -0.192 -2.087 H15 9LB 35 9LB H16 H16 H 0 1 N N N 38.584 26.097 33.487 -6.893 0.006 -1.564 H16 9LB 36 9LB H17 H17 H 0 1 N N N 36.812 26.468 35.167 -7.624 0.370 0.757 H17 9LB 37 9LB H18 H18 H 0 1 N N N 34.484 25.792 34.665 -5.966 0.538 2.567 H18 9LB 38 9LB H19 H19 H 0 1 N N N 33.945 24.730 32.501 -3.567 0.333 2.066 H19 9LB 39 9LB H13 H13 H 0 1 N N N 33.547 23.987 30.490 -1.463 0.142 1.501 H13 9LB 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 9LB "O3'" "C3'" SING N N 1 9LB "O4'" "C4'" SING N N 2 9LB "C3'" "C4'" SING N N 3 9LB "C3'" "C2'" SING N N 4 9LB "C4'" "C5'" SING N N 5 9LB "N2'" "C2'" SING N N 6 9LB "C2'" "C1'" SING N N 7 9LB "O6'" "C6'" SING N N 8 9LB "C5'" "C6'" SING N N 9 9LB "C5'" "O5'" SING N N 10 9LB "C1'" "O5'" SING N N 11 9LB "C1'" C1 SING N N 12 9LB N2 C1 DOUB Y N 13 9LB N2 N3 SING Y N 14 9LB C1 N5 SING Y N 15 9LB N3 C4 DOUB Y N 16 9LB N5 C4 SING Y N 17 9LB C4 C6 SING N N 18 9LB C6 C7 DOUB Y N 19 9LB C6 C11 SING Y N 20 9LB C7 C8 SING Y N 21 9LB C11 C10 DOUB Y N 22 9LB C8 C9 DOUB Y N 23 9LB C10 C9 SING Y N 24 9LB "O6'" H1 SING N N 25 9LB "C6'" H2 SING N N 26 9LB "C6'" H3 SING N N 27 9LB "C5'" H4 SING N N 28 9LB "C4'" H5 SING N N 29 9LB "O4'" H6 SING N N 30 9LB "C3'" H7 SING N N 31 9LB "O3'" H8 SING N N 32 9LB "C1'" H9 SING N N 33 9LB "C2'" H10 SING N N 34 9LB "N2'" H11 SING N N 35 9LB "N2'" H12 SING N N 36 9LB C7 H15 SING N N 37 9LB C8 H16 SING N N 38 9LB C9 H17 SING N N 39 9LB C10 H18 SING N N 40 9LB C11 H19 SING N N 41 9LB N5 H13 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 9LB InChI InChI 1.03 "InChI=1S/C14H18N4O4/c15-9-11(21)10(20)8(6-19)22-12(9)14-16-13(17-18-14)7-4-2-1-3-5-7/h1-5,8-12,19-21H,6,15H2,(H,16,17,18)/t8-,9-,10-,11-,12-/m1/s1" 9LB InChIKey InChI 1.03 RPVORBKHTZKTGY-LZQZFOIKSA-N 9LB SMILES_CANONICAL CACTVS 3.385 "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c2[nH]c(nn2)c3ccccc3" 9LB SMILES CACTVS 3.385 "N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1c2[nH]c(nn2)c3ccccc3" 9LB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2[nH]c(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N" 9LB SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2[nH]c(nn2)C3C(C(C(C(O3)CO)O)O)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 9LB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(5-phenyl-4~{H}-1,2,4-triazol-3-yl)oxane-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 9LB "Create component" 2017-06-01 EBI 9LB "Initial release" 2017-09-27 RCSB #