data_DL6 # _chem_comp.id DL6 _chem_comp.name "N-(azidoacetyl)-beta-D-glucopyranosylamine" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H14 N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;2-AZIDO-N-((2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-YL)ACETAMIDE; N-AZIDOACETYL-BETA-D-GLUCOPYRANOSYLAMINE; N-(azidoacetyl)-beta-D-glucosylamine; N-(azidoacetyl)-D-glucosylamine; N-(azidoacetyl)-glucosylamine ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-01-10 _chem_comp.pdbx_modified_date 2020-07-17 _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 262.220 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DL6 _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 2FFR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 DL6 "2-AZIDO-N-((2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-YL)ACETAMIDE" PDB ? 2 DL6 N-AZIDOACETYL-BETA-D-GLUCOPYRANOSYLAMINE PDB ? 3 DL6 "N-(azidoacetyl)-beta-D-glucosylamine" PDB ? 4 DL6 "N-(azidoacetyl)-D-glucosylamine" PDB ? 5 DL6 "N-(azidoacetyl)-glucosylamine" PDB ? # # 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 DL6 O6 O6 O 0 1 N N N 33.355 18.645 27.258 -1.306 3.540 -0.093 O6 DL6 1 DL6 C6 C6 C 0 1 N N N 32.236 19.374 27.818 -2.325 2.624 0.314 C6 DL6 2 DL6 C5 C5 C 0 1 N N R 32.426 20.883 27.481 -1.942 1.208 -0.122 C5 DL6 3 DL6 C4 C4 C 0 1 N N S 32.494 21.089 25.873 -3.090 0.249 0.199 C4 DL6 4 DL6 O4 O4 O 0 1 N N N 31.307 20.651 25.217 -4.275 0.678 -0.475 O4 DL6 5 DL6 C3 C3 C 0 1 N N S 32.710 22.612 25.553 -2.712 -1.159 -0.274 C3 DL6 6 DL6 O3 O3 O 0 1 N N N 32.793 22.839 24.124 -3.706 -2.094 0.150 O3 DL6 7 DL6 C2 C2 C 0 1 N N R 34.012 23.023 26.235 -1.358 -1.534 0.340 C2 DL6 8 DL6 O2 O2 O 0 1 N N N 34.225 24.440 26.000 -0.914 -2.780 -0.201 O2 DL6 9 DL6 C1 C1 C 0 1 N N R 33.971 22.746 27.756 -0.340 -0.440 0.010 C1 DL6 10 DL6 N1 N1 N 0 1 N N N 35.335 23.080 28.234 0.965 -0.806 0.566 N1 DL6 11 DL6 C7 C7 C 0 1 N N N 35.564 23.791 29.326 2.094 -0.487 -0.097 C7 DL6 12 DL6 C8 C8 C 0 1 N N N 37.018 24.085 29.724 3.436 -0.864 0.475 C8 DL6 13 DL6 N2 N2 N 0 1 N N N 37.139 24.865 30.919 4.496 -0.409 -0.427 N2 DL6 14 DL6 N3 N3 N 1 1 N N N 37.732 24.438 31.839 5.271 0.320 -0.063 N3 DL6 15 DL6 N4 N4 N -1 1 N N N 38.325 24.006 32.755 6.045 1.048 0.302 N4 DL6 16 DL6 O7 O7 O 0 1 N N N 34.686 24.219 30.013 2.029 0.103 -1.155 O7 DL6 17 DL6 O5 O5 O 0 1 N N N 33.715 21.343 28.015 -0.764 0.800 0.572 O5 DL6 18 DL6 HO6 HO6 H 0 1 N Y N 33.199 18.485 26.335 -1.586 4.417 0.201 HO6 DL6 19 DL6 H61 H61 H 0 1 N N N 32.194 19.229 28.908 -2.429 2.654 1.399 H61 DL6 20 DL6 H62 H62 H 0 1 N N N 31.294 19.008 27.383 -3.271 2.904 -0.149 H62 DL6 21 DL6 H5 H5 H 0 1 N N N 31.584 21.441 27.915 -1.752 1.199 -1.195 H5 DL6 22 DL6 H4 H4 H 0 1 N N N 33.332 20.481 25.501 -3.267 0.237 1.275 H4 DL6 23 DL6 HO4 HO4 H 0 1 N Y N 30.610 20.554 25.855 -4.969 0.043 -0.252 HO4 DL6 24 DL6 H3 H3 H 0 1 N N N 31.862 23.208 25.921 -2.636 -1.173 -1.361 H3 DL6 25 DL6 HO3 HO3 H 0 1 N Y N 32.811 23.773 23.952 -3.420 -2.965 -0.158 HO3 DL6 26 DL6 H2 H2 H 0 1 N N N 34.837 22.430 25.813 -1.460 -1.622 1.422 H2 DL6 27 DL6 HO2 HO2 H 0 1 N Y N 34.272 24.896 26.832 -0.058 -2.973 0.207 HO2 DL6 28 DL6 H1 H1 H 0 1 N N N 33.179 23.326 28.253 -0.257 -0.338 -1.072 H1 DL6 29 DL6 HN1 HN1 H 0 1 N N N 36.118 22.752 27.706 1.016 -1.278 1.412 HN1 DL6 30 DL6 H81 H81 H 0 1 N N N 37.466 24.670 28.907 3.561 -0.391 1.449 H81 DL6 31 DL6 H82 H82 H 0 1 N N N 37.528 23.125 29.889 3.493 -1.946 0.586 H82 DL6 32 # # 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 DL6 O6 C6 SING N N 1 DL6 O6 HO6 SING N N 2 DL6 C6 C5 SING N N 3 DL6 C6 H61 SING N N 4 DL6 C6 H62 SING N N 5 DL6 C5 C4 SING N N 6 DL6 C5 O5 SING N N 7 DL6 C5 H5 SING N N 8 DL6 C4 O4 SING N N 9 DL6 C4 C3 SING N N 10 DL6 C4 H4 SING N N 11 DL6 O4 HO4 SING N N 12 DL6 C3 O3 SING N N 13 DL6 C3 C2 SING N N 14 DL6 C3 H3 SING N N 15 DL6 O3 HO3 SING N N 16 DL6 C2 O2 SING N N 17 DL6 C2 C1 SING N N 18 DL6 C2 H2 SING N N 19 DL6 O2 HO2 SING N N 20 DL6 C1 N1 SING N N 21 DL6 C1 O5 SING N N 22 DL6 C1 H1 SING N N 23 DL6 N1 C7 SING N N 24 DL6 N1 HN1 SING N N 25 DL6 C7 C8 SING N N 26 DL6 C7 O7 DOUB N N 27 DL6 C8 N2 SING N N 28 DL6 C8 H81 SING N N 29 DL6 C8 H82 SING N N 30 DL6 N2 N3 DOUB N N 31 DL6 N3 N4 DOUB N N 32 # # 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 DL6 SMILES ACDLabs 10.04 "O=C(NC1OC(C(O)C(O)C1O)CO)C/N=[N+]=[N-]" DL6 SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@@H](NC(=O)CN=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H]1O" DL6 SMILES CACTVS 3.341 "OC[CH]1O[CH](NC(=O)CN=[N+]=[N-])[CH](O)[CH](O)[CH]1O" DL6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=O)CN=[N+]=[N-])O)O)O)O" DL6 SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)NC(=O)CN=[N+]=[N-])O)O)O)O" DL6 InChI InChI 1.03 "InChI=1S/C8H14N4O6/c9-12-10-1-4(14)11-8-7(17)6(16)5(15)3(2-13)18-8/h3,5-8,13,15-17H,1-2H2,(H,11,14)/t3-,5-,6+,7-,8-/m1/s1" DL6 InChIKey InChI 1.03 ACLUEOOMMLAETN-RHROMQPHSA-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 DL6 "SYSTEMATIC NAME" ACDLabs 10.04 "N-(azidoacetyl)-beta-D-glucopyranosylamine" DL6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-azido-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanamide" # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support DL6 "CARBOHYDRATE ISOMER" D PDB ? DL6 "CARBOHYDRATE RING" pyranose PDB ? DL6 "CARBOHYDRATE ANOMER" beta PDB ? DL6 "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DL6 "Create component" 2006-01-10 RCSB DL6 "Modify descriptor" 2011-06-04 RCSB DL6 "Other modification" 2020-07-03 RCSB DL6 "Modify name" 2020-07-17 RCSB DL6 "Modify synonyms" 2020-07-17 RCSB DL6 "Modify internal type" 2020-07-17 RCSB DL6 "Modify linking type" 2020-07-17 RCSB DL6 "Modify leaving atom flag" 2020-07-17 RCSB ##