data_DL8 # _chem_comp.id DL8 _chem_comp.name "N-[(4-PHENYL-1H-1,2,3-TRIAZOL-1-YL)ACETYL]-BETA-D-GLUCOPYRANOSYLAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-05-29 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 364.353 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DL8 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 DL8 C12 C12 C 0 1 Y N N 37.477 27.069 34.371 6.311 -0.035 -1.211 C12 DL8 1 DL8 C13 C13 C 0 1 Y N N 38.145 28.095 35.041 7.574 0.523 -1.211 C13 DL8 2 DL8 C14 C14 C 0 1 Y N N 39.083 28.875 34.364 8.022 1.226 -0.107 C14 DL8 3 DL8 C15 C15 C 0 1 Y N N 39.358 28.622 33.022 7.208 1.374 1.002 C15 DL8 4 DL8 C16 C16 C 0 1 Y N N 38.693 27.594 32.355 5.944 0.820 1.012 C16 DL8 5 DL8 C11 C11 C 0 1 Y N N 37.750 26.816 33.025 5.488 0.111 -0.097 C11 DL8 6 DL8 C10 C10 C 0 1 Y N N 37.085 25.790 32.356 4.129 -0.486 -0.092 C10 DL8 7 DL8 C9 C9 C 0 1 Y N N 37.336 25.342 31.132 3.212 -0.429 0.918 C9 DL8 8 DL8 N4 N4 N 0 1 Y N N 36.066 25.061 32.816 3.551 -1.188 -1.084 N4 DL8 9 DL8 N3 N3 N 0 1 Y N N 35.731 24.241 31.951 2.372 -1.539 -0.710 N3 DL8 10 DL8 N2 N2 N 0 1 Y N N 36.445 24.377 30.950 2.129 -1.108 0.478 N2 DL8 11 DL8 C8 C8 C 0 1 N N N 36.356 23.588 29.709 0.886 -1.314 1.226 C8 DL8 12 DL8 C7 C7 C 0 1 N N N 34.914 23.454 29.188 -0.280 -0.824 0.408 C7 DL8 13 DL8 O7 O7 O 0 1 N N N 33.942 23.878 29.818 -0.092 -0.348 -0.692 O7 DL8 14 DL8 N1 N1 N 0 1 N N N 34.834 22.844 28.008 -1.533 -0.913 0.898 N1 DL8 15 DL8 C1 C1 C 0 1 N N R 33.536 22.591 27.350 -2.667 -0.437 0.102 C1 DL8 16 DL8 O5 O5 O 0 1 N N N 33.277 21.179 27.585 -2.982 0.905 0.479 O5 DL8 17 DL8 C5 C5 C 0 1 N N R 32.053 20.701 26.991 -4.064 1.479 -0.258 C5 DL8 18 DL8 C6 C6 C 0 1 N N N 31.863 19.238 27.415 -4.292 2.918 0.209 C6 DL8 19 DL8 O6 O6 O 0 1 N N N 32.952 18.446 26.908 -3.149 3.712 -0.117 O6 DL8 20 DL8 C4 C4 C 0 1 N N S 32.162 20.869 25.461 -5.334 0.658 -0.020 C4 DL8 21 DL8 O4 O4 O 0 1 N N N 30.980 20.375 24.818 -6.403 1.196 -0.801 O4 DL8 22 DL8 C3 C3 C 0 1 N N S 32.405 22.347 25.095 -5.078 -0.794 -0.434 C3 DL8 23 DL8 O3 O3 O 0 1 N N N 32.638 22.461 23.687 -6.234 -1.584 -0.147 O3 DL8 24 DL8 C2 C2 C 0 1 N N R 33.622 22.906 25.850 -3.881 -1.335 0.354 C2 DL8 25 DL8 O2 O2 O 0 1 N N N 33.733 24.321 25.661 -3.587 -2.665 -0.075 O2 DL8 26 DL8 H12 H12 H 0 1 N N N 36.747 26.469 34.895 5.961 -0.580 -2.075 H12 DL8 27 DL8 H13 H13 H 0 1 N N N 37.936 28.285 36.083 8.213 0.410 -2.074 H13 DL8 28 DL8 H14 H14 H 0 1 N N N 39.595 29.674 34.880 9.011 1.660 -0.111 H14 DL8 29 DL8 H15 H15 H 0 1 N N N 40.087 29.223 32.498 7.563 1.923 1.861 H15 DL8 30 DL8 H16 H16 H 0 1 N N N 38.909 27.400 31.315 5.310 0.936 1.878 H16 DL8 31 DL8 H9 H9 H 0 1 N N N 38.093 25.685 30.442 3.329 0.059 1.874 H9 DL8 32 DL8 H81 1H8 H 0 1 N N N 36.958 24.088 28.936 0.761 -2.376 1.436 H81 DL8 33 DL8 H82 2H8 H 0 1 N N N 36.725 22.576 29.931 0.930 -0.761 2.164 H82 DL8 34 DL8 HN1 HN1 H 0 1 N N N 35.675 22.549 27.555 -1.683 -1.294 1.778 HN1 DL8 35 DL8 H1 H1 H 0 1 N N N 32.729 23.225 27.745 -2.406 -0.465 -0.956 H1 DL8 36 DL8 H5 H5 H 0 1 N N N 31.172 21.268 27.327 -3.822 1.476 -1.321 H5 DL8 37 DL8 H61 1H6 H 0 1 N N N 31.843 19.174 28.513 -5.172 3.326 -0.289 H61 DL8 38 DL8 H62 2H6 H 0 1 N N N 30.914 18.859 27.008 -4.447 2.931 1.288 H62 DL8 39 DL8 HO6 HO6 H 0 1 N N N 32.814 18.271 25.984 -3.224 4.638 0.150 HO6 DL8 40 DL8 H4 H4 H 0 1 N N N 33.021 20.281 25.105 -5.600 0.696 1.036 H4 DL8 41 DL8 HO4 HO4 H 0 1 N N N 30.291 20.266 25.462 -7.240 0.723 -0.700 HO4 DL8 42 DL8 H3 H3 H 0 1 N N N 31.513 22.924 25.380 -4.863 -0.837 -1.501 H3 DL8 43 DL8 HO3 HO3 H 0 1 N N N 31.806 22.486 23.229 -6.142 -2.517 -0.384 HO3 DL8 44 DL8 H2 H2 H 0 1 N N N 34.518 22.418 25.438 -4.116 -1.338 1.418 H2 DL8 45 DL8 HO2 HO2 H 0 1 N N N 33.758 24.753 26.507 -2.835 -3.069 0.379 HO2 DL8 46 # 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 DL8 C12 C11 DOUB Y N 1 DL8 C12 C13 SING Y N 2 DL8 C12 H12 SING N N 3 DL8 C13 C14 DOUB Y N 4 DL8 C13 H13 SING N N 5 DL8 C14 C15 SING Y N 6 DL8 C14 H14 SING N N 7 DL8 C15 C16 DOUB Y N 8 DL8 C15 H15 SING N N 9 DL8 C16 C11 SING Y N 10 DL8 C16 H16 SING N N 11 DL8 C11 C10 SING Y N 12 DL8 C10 C9 DOUB Y N 13 DL8 C10 N4 SING Y N 14 DL8 C9 N2 SING Y N 15 DL8 C9 H9 SING N N 16 DL8 N4 N3 DOUB Y N 17 DL8 N3 N2 SING Y N 18 DL8 N2 C8 SING N N 19 DL8 C8 C7 SING N N 20 DL8 C8 H81 SING N N 21 DL8 C8 H82 SING N N 22 DL8 C7 N1 SING N N 23 DL8 C7 O7 DOUB N N 24 DL8 N1 C1 SING N N 25 DL8 N1 HN1 SING N N 26 DL8 C1 C2 SING N N 27 DL8 C1 O5 SING N N 28 DL8 C1 H1 SING N N 29 DL8 O5 C5 SING N N 30 DL8 C5 C4 SING N N 31 DL8 C5 C6 SING N N 32 DL8 C5 H5 SING N N 33 DL8 C6 O6 SING N N 34 DL8 C6 H61 SING N N 35 DL8 C6 H62 SING N N 36 DL8 O6 HO6 SING N N 37 DL8 C4 O4 SING N N 38 DL8 C4 C3 SING N N 39 DL8 C4 H4 SING N N 40 DL8 O4 HO4 SING N N 41 DL8 C3 O3 SING N N 42 DL8 C3 C2 SING N N 43 DL8 C3 H3 SING N N 44 DL8 O3 HO3 SING N N 45 DL8 C2 O2 SING N N 46 DL8 C2 H2 SING N N 47 DL8 O2 HO2 SING N N 48 # 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 DL8 SMILES ACDLabs 10.04 "O=C(NC1OC(C(O)C(O)C1O)CO)Cn3nnc(c2ccccc2)c3" DL8 SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@@H](NC(=O)Cn2cc(nn2)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O" DL8 SMILES CACTVS 3.341 "OC[CH]1O[CH](NC(=O)Cn2cc(nn2)c3ccccc3)[CH](O)[CH](O)[CH]1O" DL8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2cn(nn2)CC(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O" DL8 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2cn(nn2)CC(=O)NC3C(C(C(C(O3)CO)O)O)O" DL8 InChI InChI 1.03 "InChI=1S/C16H20N4O6/c21-8-11-13(23)14(24)15(25)16(26-11)17-12(22)7-20-6-10(18-19-20)9-4-2-1-3-5-9/h1-6,11,13-16,21,23-25H,7-8H2,(H,17,22)/t11-,13-,14+,15-,16-/m1/s1" DL8 InChIKey InChI 1.03 NWFJPPOXTYDHDB-YMILTQATSA-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 DL8 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(4-phenyl-1H-1,2,3-triazol-1-yl)acetyl]-beta-D-glucopyranosylamine" DL8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(4-phenyl-1,2,3-triazol-1-yl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DL8 "Create component" 2007-05-29 RCSB DL8 "Modify aromatic_flag" 2011-06-04 RCSB DL8 "Modify descriptor" 2011-06-04 RCSB #