data_TVV # _chem_comp.id TVV _chem_comp.name 3-O-prop-2-yn-1-yl-beta-D-galactopyranose _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H14 O6" _chem_comp.mon_nstd_parent_comp_id GAL _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 218.204 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TVV _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 TVV C1 C1 C 0 1 N N R -1.274 28.931 17.411 -1.144 1.597 -0.192 C1 TVV 1 TVV C2 C2 C 0 1 N N R -1.714 27.636 16.768 0.260 1.176 0.248 C2 TVV 2 TVV O2 O2 O 0 1 N N N -3.076 27.464 17.084 1.205 2.171 -0.153 O2 TVV 3 TVV O5 O5 O 0 1 N N N 0.137 29.098 17.272 -2.079 0.575 0.159 O5 TVV 4 TVV C5 C5 C 0 1 N N R 0.917 28.048 17.945 -1.826 -0.686 -0.466 C5 TVV 5 TVV C6 C6 C 0 1 N N N 2.384 28.326 17.828 -2.900 -1.689 -0.041 C6 TVV 6 TVV O6 O6 O 0 1 N N N 2.610 29.585 18.545 -4.170 -1.268 -0.542 O6 TVV 7 TVV C4 C4 C 0 1 N N S 0.480 26.729 17.247 -0.449 -1.199 -0.036 C4 TVV 8 TVV O4 O4 O 0 1 N N N 0.833 26.640 15.895 -0.437 -1.407 1.377 O4 TVV 9 TVV C3 C3 C 0 1 N N S -0.980 26.515 17.396 0.614 -0.161 -0.411 C3 TVV 10 TVV O3 O3 O 0 1 N N N -1.424 25.309 16.742 1.893 -0.598 0.052 O3 TVV 11 TVV CAQ CAQ C 0 1 N N N -0.868 24.057 17.229 2.987 -0.139 -0.745 CAQ TVV 12 TVV CAD CAD C 0 1 N N N -1.647 23.611 18.199 4.250 -0.645 -0.182 CAD TVV 13 TVV CAC CAC C 0 1 N N N -2.254 23.239 18.974 5.257 -1.048 0.267 CAC TVV 14 TVV H1 H1 H 0 1 N N N -1.541 28.901 18.478 -1.157 1.747 -1.272 H1 TVV 15 TVV H2 H2 H 0 1 N N N -1.540 27.664 15.682 0.285 1.066 1.332 H2 TVV 16 TVV HO2 HO2 H 0 1 N N N -3.583 28.168 16.696 1.042 3.044 0.228 HO2 TVV 17 TVV H5 H5 H 0 1 N N N 0.636 27.996 19.007 -1.848 -0.566 -1.549 H5 TVV 18 TVV H61 H62 H 0 1 N N N 2.966 27.514 18.288 -2.658 -2.672 -0.445 H61 TVV 19 TVV H62 H61 H 0 1 N N N 2.671 28.430 16.771 -2.938 -1.743 1.047 H62 TVV 20 TVV HO6 HO6 H 0 1 N N N 3.531 29.813 18.504 -4.900 -1.859 -0.311 HO6 TVV 21 TVV H4 H4 H 0 1 N N N 0.983 25.913 17.787 -0.236 -2.139 -0.545 H4 TVV 22 TVV HO4 HO4 H 0 1 N N N 1.768 26.777 15.802 -1.086 -2.053 1.686 HO4 TVV 23 TVV H3 H3 H 0 1 N N N -1.232 26.472 18.466 0.639 -0.039 -1.494 H3 TVV 24 TVV H65 H65 H 0 1 N N N -0.833 23.322 16.412 2.872 -0.504 -1.765 H65 TVV 25 TVV HAQ HAQ H 0 1 N N N 0.148 24.226 17.615 3.002 0.951 -0.748 HAQ TVV 26 TVV HAD HAD H 0 1 N N N -2.865 22.864 19.755 6.158 -1.409 0.668 HAD TVV 27 TVV O1 O1 O 0 1 N Y N -1.999 29.957 16.762 -1.503 2.816 0.462 O1 TVV 28 TVV HO1 HO1 H 0 1 N Y N -1.758 30.798 17.132 -2.383 3.143 0.230 HO1 TVV 29 # # 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 TVV O4 C4 SING N N 1 TVV O3 CAQ SING N N 2 TVV O3 C3 SING N N 3 TVV C2 O2 SING N N 4 TVV C2 C3 SING N N 5 TVV C2 C1 SING N N 6 TVV CAQ CAD SING N N 7 TVV C4 C3 SING N N 8 TVV C4 C5 SING N N 9 TVV O5 C1 SING N N 10 TVV O5 C5 SING N N 11 TVV C6 C5 SING N N 12 TVV C6 O6 SING N N 13 TVV CAD CAC TRIP N N 14 TVV C1 H1 SING N N 15 TVV C2 H2 SING N N 16 TVV O2 HO2 SING N N 17 TVV C5 H5 SING N N 18 TVV C6 H61 SING N N 19 TVV C6 H62 SING N N 20 TVV O6 HO6 SING N N 21 TVV C4 H4 SING N N 22 TVV O4 HO4 SING N N 23 TVV C3 H3 SING N N 24 TVV CAQ H65 SING N N 25 TVV CAQ HAQ SING N N 26 TVV CAC HAD SING N N 27 TVV C1 O1 SING N N 28 TVV O1 HO1 SING N N 29 # # 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 TVV SMILES ACDLabs 12.01 "C1(O)C(O)C(C(C(O1)CO)O)OCC#C" TVV InChI InChI 1.03 "InChI=1S/C9H14O6/c1-2-3-14-8-6(11)5(4-10)15-9(13)7(8)12/h1,5-13H,3-4H2/t5-,6+,7-,8+,9-/m1/s1" TVV InChIKey InChI 1.03 IMIDRHABFPPKJX-QKCLAQEOSA-N TVV SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OCC#C)[C@H]1O" TVV SMILES CACTVS 3.385 "OC[CH]1O[CH](O)[CH](O)[CH](OCC#C)[CH]1O" TVV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C#CCO[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O)CO)O" TVV SMILES "OpenEye OEToolkits" 2.0.7 "C#CCOC1C(C(OC(C1O)O)CO)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 TVV "SYSTEMATIC NAME" ACDLabs 12.01 3-O-prop-2-yn-1-yl-beta-D-galactopyranose TVV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-4-prop-2-ynoxy-oxane-2,3,5-triol" # _pdbx_chem_comp_related.comp_id TVV _pdbx_chem_comp_related.related_comp_id GAL _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 TVV C1 GAL C1 "Carbohydrate core" 2 TVV C2 GAL C2 "Carbohydrate core" 3 TVV C3 GAL C3 "Carbohydrate core" 4 TVV C4 GAL C4 "Carbohydrate core" 5 TVV C5 GAL C5 "Carbohydrate core" 6 TVV C6 GAL C6 "Carbohydrate core" 7 TVV O1 GAL O1 "Carbohydrate core" 8 TVV O2 GAL O2 "Carbohydrate core" 9 TVV O3 GAL O3 "Carbohydrate core" 10 TVV O4 GAL O4 "Carbohydrate core" 11 TVV O5 GAL O5 "Carbohydrate core" 12 TVV O6 GAL O6 "Carbohydrate core" 13 TVV H1 GAL H1 "Carbohydrate core" 14 TVV H2 GAL H2 "Carbohydrate core" 15 TVV H3 GAL H3 "Carbohydrate core" 16 TVV H4 GAL H4 "Carbohydrate core" 17 TVV H5 GAL H5 "Carbohydrate core" 18 TVV H62 GAL H62 "Carbohydrate core" 19 TVV H61 GAL H61 "Carbohydrate core" 20 TVV HO1 GAL HO1 "Carbohydrate core" 21 TVV HO2 GAL HO2 "Carbohydrate core" 22 TVV HO4 GAL HO4 "Carbohydrate core" 23 TVV HO6 GAL 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 TVV "CARBOHYDRATE ISOMER" D PDB ? TVV "CARBOHYDRATE RING" pyranose PDB ? TVV "CARBOHYDRATE ANOMER" beta PDB ? TVV "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 TVV "Create component" 2020-04-01 RCSB TVV "Modify atom id" 2020-07-17 RCSB TVV "Modify component atom id" 2020-07-17 RCSB TVV "Initial release" 2020-07-29 RCSB ##