data_TVS # _chem_comp.id TVS _chem_comp.name "prop-2-en-1-yl 2-(acetylamino)-2-deoxy-beta-D-glucopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C11 H19 N O6" _chem_comp.mon_nstd_parent_comp_id NAG _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 261.272 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TVS _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 4Q27 _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 TVS C8 C8 C 0 1 N N N -0.054 36.628 14.545 3.392 -2.819 -0.479 C8 TVS 1 TVS C7 C7 C 0 1 N N N -0.198 35.843 15.857 2.296 -1.988 0.137 C7 TVS 2 TVS O7 O7 O 0 1 N N N 0.555 36.086 16.792 2.493 -1.399 1.178 O7 TVS 3 TVS N2 N2 N 0 1 N N N -0.893 34.676 15.763 1.096 -1.900 -0.471 N2 TVS 4 TVS C2 C2 C 0 1 N N R -1.232 33.678 16.805 0.030 -1.092 0.127 C2 TVS 5 TVS C3 C3 C 0 1 N N R -1.437 32.243 16.191 -1.332 -1.609 -0.347 C3 TVS 6 TVS O3 O3 O 0 1 N N N -0.185 31.861 15.667 -1.521 -2.948 0.115 O3 TVS 7 TVS C1 C1 C 0 1 N N R -2.502 34.066 17.515 0.191 0.368 -0.304 C1 TVS 8 TVS O1 O4 O 0 1 N N N -2.425 35.504 17.813 1.435 0.875 0.183 O1 TVS 9 TVS CAK CAK C 0 1 N N N -3.565 36.285 18.218 1.737 2.199 -0.260 CAK TVS 10 TVS CAB CAB C 0 1 N N N -3.916 37.224 17.019 3.063 2.630 0.311 CAB TVS 11 TVS CAA CAA C 0 1 N N N -3.216 38.596 16.815 3.944 3.224 -0.455 CAA TVS 12 TVS O5 O5 O 0 1 N N N -2.884 33.123 18.519 -0.883 1.143 0.233 O5 TVS 13 TVS C5 C5 C 0 1 N N R -3.101 31.790 17.957 -2.177 0.735 -0.213 C5 TVS 14 TVS C6 C6 C 0 1 N N N -3.747 30.728 18.770 -3.240 1.649 0.401 C6 TVS 15 TVS O6 O6 O 0 1 N N N -2.901 30.607 19.919 -3.070 2.978 -0.097 O6 TVS 16 TVS C4 C4 C 0 1 N N S -1.789 31.283 17.319 -2.434 -0.710 0.222 C4 TVS 17 TVS O4 O2 O 0 1 N N N -1.999 29.957 16.762 -3.703 -1.140 -0.273 O4 TVS 18 TVS H81 H83 H 0 1 N N N 0.768 37.353 14.639 4.281 -2.770 0.150 H81 TVS 19 TVS H82 H82 H 0 1 N N N 0.164 35.931 13.723 3.062 -3.854 -0.560 H82 TVS 20 TVS H83 H81 H 0 1 N N N -0.992 37.163 14.333 3.627 -2.433 -1.471 H83 TVS 21 TVS HN2 HN2 H 0 1 N N N -1.228 34.458 14.846 0.938 -2.371 -1.304 HN2 TVS 22 TVS H2 HO4 H 0 1 N N N -0.413 33.624 17.538 0.088 -1.159 1.214 H2 TVS 23 TVS H3 H3 H 0 1 N N N -2.230 32.264 15.429 -1.370 -1.589 -1.436 H3 TVS 24 TVS HO3 HO3 H 0 1 N N N -0.253 30.995 15.281 -2.365 -3.339 -0.150 HO3 TVS 25 TVS H1 H1 H 0 1 N N N -3.279 33.986 16.740 0.175 0.429 -1.392 H1 TVS 26 TVS HAK HAK H 0 1 N N N -3.318 36.883 19.108 1.787 2.215 -1.349 HAK TVS 27 TVS H64 H64 H 0 1 N N N -4.415 35.625 18.444 0.957 2.882 0.078 H64 TVS 28 TVS HAC HAC H 0 1 N N N -4.668 36.910 16.311 3.288 2.448 1.352 HAC TVS 29 TVS HAA HAA H 0 1 N N N -3.484 39.219 15.975 4.895 3.533 -0.046 HAA TVS 30 TVS HAB HAB H 0 1 N N N -2.462 38.926 17.514 3.720 3.406 -1.496 HAB TVS 31 TVS H5 H5 H 0 1 N N N -3.777 31.944 17.103 -2.225 0.802 -1.300 H5 TVS 32 TVS H61 H61 H 0 1 N N N -4.765 31.025 19.064 -4.232 1.284 0.132 H61 TVS 33 TVS H62 H62 H 0 1 N N N -3.788 29.780 18.213 -3.135 1.651 1.485 H62 TVS 34 TVS HO6 HO6 H 0 1 N N N -3.247 29.939 20.499 -3.712 3.613 0.251 HO6 TVS 35 TVS H4 H4 H 0 1 N N N -0.987 31.274 18.072 -2.426 -0.769 1.310 H4 TVS 36 TVS HO4 H6 H 0 1 N Y N -2.219 29.351 17.460 -4.449 -0.614 0.048 HO4 TVS 37 # # 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 TVS C8 C7 SING N N 1 TVS O3 C3 SING N N 2 TVS N2 C7 SING N N 3 TVS N2 C2 SING N N 4 TVS C7 O7 DOUB N N 5 TVS C3 C2 SING N N 6 TVS C3 C4 SING N N 7 TVS O4 C4 SING N N 8 TVS C2 C1 SING N N 9 TVS CAA CAB DOUB N N 10 TVS CAB CAK SING N N 11 TVS C4 C5 SING N N 12 TVS C1 O1 SING N N 13 TVS C1 O5 SING N N 14 TVS O1 CAK SING N N 15 TVS C5 O5 SING N N 16 TVS C5 C6 SING N N 17 TVS C6 O6 SING N N 18 TVS C8 H81 SING N N 19 TVS C8 H82 SING N N 20 TVS C8 H83 SING N N 21 TVS N2 HN2 SING N N 22 TVS C2 H2 SING N N 23 TVS C3 H3 SING N N 24 TVS O3 HO3 SING N N 25 TVS C1 H1 SING N N 26 TVS CAK HAK SING N N 27 TVS CAK H64 SING N N 28 TVS CAB HAC SING N N 29 TVS CAA HAA SING N N 30 TVS CAA HAB SING N N 31 TVS C5 H5 SING N N 32 TVS C6 H61 SING N N 33 TVS C6 H62 SING N N 34 TVS O6 HO6 SING N N 35 TVS C4 H4 SING N N 36 TVS O4 HO4 SING N N 37 # # 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 TVS SMILES ACDLabs 12.01 "CC(=O)NC1C(OC[C@H]=C)OC(CO)C(C1O)O" TVS InChI InChI 1.03 "InChI=1S/C11H19NO6/c1-3-4-17-11-8(12-6(2)14)10(16)9(15)7(5-13)18-11/h3,7-11,13,15-16H,1,4-5H2,2H3,(H,12,14)/t7-,8-,9-,10-,11-/m1/s1" TVS InChIKey InChI 1.03 GFLRLITULFAIEW-ISUQUUIWSA-N TVS SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCC=C" TVS SMILES CACTVS 3.385 "CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1OCC=C" TVS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCC=C)CO)O)O" TVS SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)NC1C(C(C(OC1OCC=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 TVS "SYSTEMATIC NAME" ACDLabs 12.01 "prop-2-en-1-yl 2-(acetylamino)-2-deoxy-beta-D-glucopyranoside" TVS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-2-prop-2-enoxy-oxan-3-yl]ethanamide" # _pdbx_chem_comp_related.comp_id TVS _pdbx_chem_comp_related.related_comp_id NAG _pdbx_chem_comp_related.relationship_type "Carbohydrate core" _pdbx_chem_comp_related.details ? # # loop_ _pdbx_chem_comp_atom_related.ordinal _pdbx_chem_comp_atom_related.comp_id _pdbx_chem_comp_atom_related.atom_id _pdbx_chem_comp_atom_related.related_comp_id _pdbx_chem_comp_atom_related.related_atom_id _pdbx_chem_comp_atom_related.related_type 1 TVS C1 NAG C1 "Carbohydrate core" 2 TVS C2 NAG C2 "Carbohydrate core" 3 TVS C3 NAG C3 "Carbohydrate core" 4 TVS C4 NAG C4 "Carbohydrate core" 5 TVS C5 NAG C5 "Carbohydrate core" 6 TVS C6 NAG C6 "Carbohydrate core" 7 TVS C7 NAG C7 "Carbohydrate core" 8 TVS C8 NAG C8 "Carbohydrate core" 9 TVS N2 NAG N2 "Carbohydrate core" 10 TVS O4 NAG O4 "Carbohydrate core" 11 TVS O3 NAG O3 "Carbohydrate core" 12 TVS O1 NAG O1 "Carbohydrate core" 13 TVS O5 NAG O5 "Carbohydrate core" 14 TVS O6 NAG O6 "Carbohydrate core" 15 TVS O7 NAG O7 "Carbohydrate core" 16 TVS H1 NAG H1 "Carbohydrate core" 17 TVS H3 NAG H3 "Carbohydrate core" 18 TVS H4 NAG H4 "Carbohydrate core" 19 TVS H5 NAG H5 "Carbohydrate core" 20 TVS HO4 NAG HO4 "Carbohydrate core" 21 TVS H61 NAG H61 "Carbohydrate core" 22 TVS H62 NAG H62 "Carbohydrate core" 23 TVS H83 NAG H83 "Carbohydrate core" 24 TVS H82 NAG H82 "Carbohydrate core" 25 TVS H81 NAG H81 "Carbohydrate core" 26 TVS HN2 NAG HN2 "Carbohydrate core" 27 TVS HO3 NAG HO3 "Carbohydrate core" 28 TVS H2 NAG H2 "Carbohydrate core" 29 TVS HO6 NAG HO6 "Carbohydrate core" # # 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 TVS "CARBOHYDRATE ISOMER" D PDB ? TVS "CARBOHYDRATE RING" pyranose PDB ? TVS "CARBOHYDRATE ANOMER" beta PDB ? TVS "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 TVS "Create component" 2020-04-01 RCSB TVS "Modify atom id" 2020-07-17 RCSB TVS "Modify component atom id" 2020-07-17 RCSB TVS "Initial release" 2020-07-29 RCSB ##