data_TVD # _chem_comp.id TVD _chem_comp.name "N-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranosylamine" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C10 H18 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-01 _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 262.260 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TVD _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 5NF7 _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 TVD O7 O7 O 0 1 N N N 26.932 -9.654 1.444 2.721 -0.902 1.276 O7 TVD 1 TVD C7 C7 C 0 1 N N N 26.243 -10.586 1.863 2.663 -1.438 0.189 C7 TVD 2 TVD C8 C8 C 0 1 N N N 26.658 -11.473 3.032 3.911 -2.005 -0.438 C8 TVD 3 TVD N2 N2 N 0 1 N N N 25.051 -10.966 1.341 1.483 -1.532 -0.454 N2 TVD 4 TVD C2 C2 C 0 1 N N R 24.613 -10.287 0.093 0.269 -0.987 0.159 C2 TVD 5 TVD C1 C1 C 0 1 N N R 25.019 -11.129 -1.155 0.154 0.503 -0.171 C1 TVD 6 TVD N1 N1 N 0 1 N N N 26.440 -10.933 -1.431 1.296 1.220 0.404 N1 TVD 7 TVD C9 C9 C 0 1 N N N 27.139 -12.047 -1.913 1.827 2.273 -0.247 C9 TVD 8 TVD C10 C10 C 0 1 N N N 28.641 -12.037 -1.812 3.001 3.011 0.344 C10 TVD 9 TVD O9 O9 O 0 1 N N N 26.536 -12.989 -2.435 1.361 2.628 -1.309 O9 TVD 10 TVD C3 C3 C 0 1 N N R 23.095 -10.236 0.213 -0.957 -1.720 -0.394 C3 TVD 11 TVD O3 O3 O 0 1 N N N 22.828 -9.365 1.357 -0.895 -3.100 -0.027 O3 TVD 12 TVD C4 C4 C 0 1 N N S 22.521 -9.687 -1.048 -2.223 -1.090 0.195 C4 TVD 13 TVD C5 C5 C 0 1 N N R 22.988 -10.560 -2.239 -2.241 0.405 -0.137 C5 TVD 14 TVD C6 C6 C 0 1 N N N 22.514 -9.993 -3.581 -3.473 1.053 0.499 C6 TVD 15 TVD O6 O6 O 0 1 N N N 22.658 -8.563 -3.830 -3.552 2.421 0.095 O6 TVD 16 TVD O5 O5 O 0 1 N N N 24.382 -10.527 -2.229 -1.059 1.020 0.379 O5 TVD 17 TVD O4 O4 O 0 1 N N N 21.135 -9.810 -0.899 -3.376 -1.718 -0.370 O4 TVD 18 TVD H81 H81 H 0 1 N N N 27.636 -11.144 3.413 4.759 -1.840 0.226 H81 TVD 19 TVD H82 H82 H 0 1 N N N 25.908 -11.398 3.833 3.781 -3.074 -0.603 H82 TVD 20 TVD H83 H83 H 0 1 N N N 26.729 -12.517 2.693 4.095 -1.510 -1.392 H83 TVD 21 TVD HN2 HN2 H 0 1 N N N 24.491 -11.671 1.776 1.437 -1.961 -1.323 HN2 TVD 22 TVD H2 H2 H 0 1 N N N 25.033 -9.273 0.021 0.316 -1.119 1.240 H2 TVD 23 TVD H1 H1 H 0 1 N N N 24.757 -12.189 -1.019 0.149 0.637 -1.253 H1 TVD 24 TVD HN1 HN1 H 0 1 N N N 26.889 -10.052 -1.284 1.668 0.937 1.253 HN1 TVD 25 TVD H11 H11 H 0 1 N N N 29.045 -12.957 -2.259 3.839 2.324 0.463 H11 TVD 26 TVD H12 H12 H 0 1 N N N 29.039 -11.164 -2.349 3.290 3.826 -0.319 H12 TVD 27 TVD H13 H13 H 0 1 N N N 28.937 -11.982 -0.754 2.723 3.416 1.317 H13 TVD 28 TVD H3 H3 H 0 1 N N N 22.704 -11.247 0.398 -0.976 -1.632 -1.480 H3 TVD 29 TVD HO3 HO3 H 0 1 N Y N 23.207 -9.745 2.141 -1.642 -3.625 -0.345 HO3 TVD 30 TVD H4 H4 H 0 1 N N N 22.834 -8.643 -1.200 -2.228 -1.224 1.276 H4 TVD 31 TVD H5 H5 H 0 1 N N N 22.605 -11.584 -2.114 -2.278 0.537 -1.218 H5 TVD 32 TVD H61 H61 H 0 1 N N N 21.444 -10.231 -3.673 -4.370 0.526 0.174 H61 TVD 33 TVD H62 H62 H 0 1 N N N 23.075 -10.516 -4.369 -3.393 0.998 1.585 H62 TVD 34 TVD HO6 HO6 H 0 1 N Y N 22.325 -8.357 -4.695 -4.311 2.896 0.462 HO6 TVD 35 TVD HO4 HO4 H 0 1 N Y N 20.846 -9.275 -0.169 -4.215 -1.368 -0.041 HO4 TVD 36 # # 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 TVD O6 C6 SING N N 1 TVD C6 C5 SING N N 2 TVD O9 C9 DOUB N N 3 TVD C5 O5 SING N N 4 TVD C5 C4 SING N N 5 TVD O5 C1 SING N N 6 TVD C9 C10 SING N N 7 TVD C9 N1 SING N N 8 TVD N1 C1 SING N N 9 TVD C1 C2 SING N N 10 TVD C4 O4 SING N N 11 TVD C4 C3 SING N N 12 TVD C2 C3 SING N N 13 TVD C2 N2 SING N N 14 TVD C3 O3 SING N N 15 TVD N2 C7 SING N N 16 TVD O7 C7 DOUB N N 17 TVD C7 C8 SING N N 18 TVD C8 H81 SING N N 19 TVD C8 H82 SING N N 20 TVD C8 H83 SING N N 21 TVD N2 HN2 SING N N 22 TVD C2 H2 SING N N 23 TVD C1 H1 SING N N 24 TVD N1 HN1 SING N N 25 TVD C10 H11 SING N N 26 TVD C10 H12 SING N N 27 TVD C10 H13 SING N N 28 TVD C3 H3 SING N N 29 TVD O3 HO3 SING N N 30 TVD C4 H4 SING N N 31 TVD C5 H5 SING N N 32 TVD C6 H61 SING N N 33 TVD C6 H62 SING N N 34 TVD O6 HO6 SING N N 35 TVD O4 HO4 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 TVD SMILES ACDLabs 12.01 "O=C(C)NC1C(O)C(O)C(OC1NC(C)=O)CO" TVD InChI InChI 1.03 "InChI=1S/C10H18N2O6/c1-4(14)11-7-9(17)8(16)6(3-13)18-10(7)12-5(2)15/h6-10,13,16-17H,3H2,1-2H3,(H,11,14)(H,12,15)/t6-,7-,8-,9-,10-/m1/s1" TVD InChIKey InChI 1.03 MVMHZICMHUYFIW-VVULQXIFSA-N TVD SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O" TVD SMILES CACTVS 3.385 "CC(=O)N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O" TVD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C)CO)O)O" TVD SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)NC1C(C(C(OC1NC(=O)C)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 TVD "SYSTEMATIC NAME" ACDLabs 12.01 "N-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranosylamine" TVD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-2-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-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 TVD "CARBOHYDRATE ISOMER" D PDB ? TVD "CARBOHYDRATE RING" pyranose PDB ? TVD "CARBOHYDRATE ANOMER" beta PDB ? TVD "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 TVD "Create component" 2020-04-01 RCSB TVD "Initial release" 2020-07-29 RCSB ##