data_TVM # _chem_comp.id TVM _chem_comp.name "3-O-[(3-methoxyphenyl)methyl]-beta-D-galactopyranose" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C14 H20 O7" _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 300.304 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TVM _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 5NFA _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 TVM C4 C4 C 0 1 N N S 18.421 -6.929 -0.766 -1.930 1.166 -0.062 C4 TVM 1 TVM C3 C3 C 0 1 N N S 18.068 -8.150 -1.571 -1.197 -0.072 0.466 C3 TVM 2 TVM C2 C2 C 0 1 N N R 19.001 -9.229 -1.214 -1.883 -1.329 -0.078 C2 TVM 3 TVM C1 C1 C 0 1 N N R 20.431 -8.830 -1.301 -3.359 -1.311 0.327 C1 TVM 4 TVM O6 O6 O 0 1 N N N 21.711 -5.191 -0.088 -5.503 2.283 0.241 O6 TVM 5 TVM O2 O2 O 0 1 N N N 18.814 -10.294 -2.218 -1.252 -2.490 0.465 O2 TVM 6 TVM O4 O4 O 0 1 N N N 18.008 -7.119 0.665 -1.827 1.209 -1.487 O4 TVM 7 TVM C5 C5 C 0 1 N N R 19.905 -6.569 -0.873 -3.405 1.089 0.342 C5 TVM 8 TVM C6 C6 C 0 1 N N N 20.329 -5.395 -0.012 -4.155 2.292 -0.232 C6 TVM 9 TVM O5 O5 O 0 1 N N N 20.693 -7.699 -0.439 -3.974 -0.120 -0.169 O5 TVM 10 TVM O3 O3 O 0 1 N N N 16.755 -8.510 -1.295 0.163 -0.043 0.030 O3 TVM 11 TVM C24 C24 C 0 1 N N N 15.821 -7.801 -2.121 1.073 -0.689 0.924 C24 TVM 12 TVM C25 C25 C 0 1 Y N N 14.454 -8.485 -2.037 2.471 -0.599 0.368 C25 TVM 13 TVM C26 C26 C 0 1 Y N N 13.371 -7.910 -2.653 2.946 -1.590 -0.472 C26 TVM 14 TVM C27 C27 C 0 1 Y N N 12.134 -8.572 -2.548 4.228 -1.510 -0.983 C27 TVM 15 TVM C28 C28 C 0 1 Y N N 11.966 -9.785 -1.877 5.038 -0.441 -0.655 C28 TVM 16 TVM C29 C29 C 0 1 Y N N 13.034 -10.394 -1.313 4.565 0.554 0.187 C29 TVM 17 TVM C30 C30 C 0 1 Y N N 14.290 -9.731 -1.396 3.276 0.475 0.694 C30 TVM 18 TVM O31 O31 O 0 1 N N N 12.835 -11.618 -0.646 5.360 1.608 0.511 O31 TVM 19 TVM C32 C32 C 0 1 N N N 13.913 -12.312 0.063 6.673 1.626 -0.052 C32 TVM 20 TVM H4 H1 H 0 1 N N N 17.847 -6.083 -1.172 -1.482 2.063 0.363 H4 TVM 21 TVM H3 H2 H 0 1 N N N 18.182 -7.913 -2.639 -1.231 -0.078 1.555 H3 TVM 22 TVM H2 H6 H 0 1 N N N 18.776 -9.611 -0.207 -1.804 -1.345 -1.165 H2 TVM 23 TVM H1 H3 H 0 1 N N N 20.672 -8.569 -2.342 -3.438 -1.335 1.414 H1 TVM 24 TVM HO6 HO6 H 0 1 N Y N 21.953 -4.452 0.458 -6.039 3.019 -0.084 HO6 TVM 25 TVM HO2 HO2 H 0 1 N Y N 19.400 -11.017 -2.027 -1.636 -3.324 0.163 HO2 TVM 26 TVM HO4 HO4 H 0 1 N Y N 18.234 -6.344 1.166 -2.272 1.968 -1.890 HO4 TVM 27 TVM H5 H5 H 0 1 N N N 20.135 -6.338 -1.924 -3.484 1.096 1.429 H5 TVM 28 TVM H61 H61 H 0 1 N N N 19.812 -4.489 -0.360 -4.151 2.236 -1.321 H61 TVM 29 TVM H62 H62 H 0 1 N N N 20.052 -5.597 1.033 -3.664 3.212 0.086 H62 TVM 30 TVM H28 H28 H 0 1 N N N 16.172 -7.808 -3.163 1.036 -0.199 1.896 H28 TVM 31 TVM H29 H29 H 0 1 N N N 15.735 -6.762 -1.770 0.792 -1.736 1.033 H29 TVM 32 TVM H30 H30 H 0 1 N N N 13.465 -6.983 -3.199 2.314 -2.427 -0.729 H30 TVM 33 TVM H31 H31 H 0 1 N N N 11.270 -8.119 -3.010 4.596 -2.286 -1.638 H31 TVM 34 TVM H32 H32 H 0 1 N N N 10.987 -10.235 -1.809 6.040 -0.380 -1.054 H32 TVM 35 TVM H33 H33 H 0 1 N N N 15.154 -10.201 -0.950 2.903 1.251 1.346 H33 TVM 36 TVM H34 H34 H 0 1 N N N 13.524 -13.242 0.504 7.219 0.738 0.268 H34 TVM 37 TVM H35 H35 H 0 1 N N N 14.722 -12.552 -0.643 6.602 1.637 -1.140 H35 TVM 38 TVM H36 H36 H 0 1 N N N 14.304 -11.664 0.861 7.201 2.518 0.286 H36 TVM 39 TVM O1 O1 O 0 1 N Y N 21.292 -9.835 -0.836 -4.019 -2.453 -0.224 O1 TVM 40 TVM HO1 HO1 H 0 1 N Y N 22.192 -9.540 -0.909 -4.959 -2.506 -0.007 HO1 TVM 41 # # 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 TVM C26 C27 DOUB Y N 1 TVM C26 C25 SING Y N 2 TVM C27 C28 SING Y N 3 TVM O2 C2 SING N N 4 TVM C24 C25 SING N N 5 TVM C24 O3 SING N N 6 TVM C25 C30 DOUB Y N 7 TVM C28 C29 DOUB Y N 8 TVM C3 O3 SING N N 9 TVM C3 C2 SING N N 10 TVM C3 C4 SING N N 11 TVM C30 C29 SING Y N 12 TVM C29 O31 SING N N 13 TVM C1 C2 SING N N 14 TVM C1 O5 SING N N 15 TVM C5 C4 SING N N 16 TVM C5 O5 SING N N 17 TVM C5 C6 SING N N 18 TVM C4 O4 SING N N 19 TVM O31 C32 SING N N 20 TVM O6 C6 SING N N 21 TVM C4 H4 SING N N 22 TVM C3 H3 SING N N 23 TVM C2 H2 SING N N 24 TVM C1 H1 SING N N 25 TVM O6 HO6 SING N N 26 TVM O2 HO2 SING N N 27 TVM O4 HO4 SING N N 28 TVM C5 H5 SING N N 29 TVM C6 H61 SING N N 30 TVM C6 H62 SING N N 31 TVM C24 H28 SING N N 32 TVM C24 H29 SING N N 33 TVM C26 H30 SING N N 34 TVM C27 H31 SING N N 35 TVM C28 H32 SING N N 36 TVM C30 H33 SING N N 37 TVM C32 H34 SING N N 38 TVM C32 H35 SING N N 39 TVM C32 H36 SING N N 40 TVM C1 O1 SING N N 41 TVM O1 HO1 SING N N 42 # # 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 TVM SMILES ACDLabs 12.01 "C2(O)C(OCc1cc(ccc1)OC)C(C(OC2CO)O)O" TVM InChI InChI 1.03 "InChI=1S/C14H20O7/c1-19-9-4-2-3-8(5-9)7-20-13-11(16)10(6-15)21-14(18)12(13)17/h2-5,10-18H,6-7H2,1H3/t10-,11+,12-,13+,14-/m1/s1" TVM InChIKey InChI 1.03 UGTWEYDLNXWGMR-XHJNMGKDSA-N TVM SMILES_CANONICAL CACTVS 3.385 "COc1cccc(CO[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)c1" TVM SMILES CACTVS 3.385 "COc1cccc(CO[CH]2[CH](O)[CH](O)O[CH](CO)[CH]2O)c1" TVM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cccc(c1)CO[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O)CO)O" TVM SMILES "OpenEye OEToolkits" 2.0.7 "COc1cccc(c1)COC2C(C(OC(C2O)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 TVM "SYSTEMATIC NAME" ACDLabs 12.01 "3-O-[(3-methoxyphenyl)methyl]-beta-D-galactopyranose" TVM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-4-[(3-methoxyphenyl)methoxy]oxane-2,3,5-triol" # _pdbx_chem_comp_related.comp_id TVM _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 TVM C1 GAL C1 "Carbohydrate core" 2 TVM C2 GAL C2 "Carbohydrate core" 3 TVM C3 GAL C3 "Carbohydrate core" 4 TVM C4 GAL C4 "Carbohydrate core" 5 TVM C5 GAL C5 "Carbohydrate core" 6 TVM C6 GAL C6 "Carbohydrate core" 7 TVM O1 GAL O1 "Carbohydrate core" 8 TVM O2 GAL O2 "Carbohydrate core" 9 TVM O3 GAL O3 "Carbohydrate core" 10 TVM O4 GAL O4 "Carbohydrate core" 11 TVM O5 GAL O5 "Carbohydrate core" 12 TVM O6 GAL O6 "Carbohydrate core" 13 TVM H4 GAL H4 "Carbohydrate core" 14 TVM H3 GAL H3 "Carbohydrate core" 15 TVM H1 GAL H1 "Carbohydrate core" 16 TVM H5 GAL H5 "Carbohydrate core" 17 TVM H2 GAL H2 "Carbohydrate core" 18 TVM H61 GAL H61 "Carbohydrate core" 19 TVM H62 GAL H62 "Carbohydrate core" 20 TVM HO1 GAL HO1 "Carbohydrate core" 21 TVM HO2 GAL HO2 "Carbohydrate core" 22 TVM HO4 GAL HO4 "Carbohydrate core" 23 TVM 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 TVM "CARBOHYDRATE ISOMER" D PDB ? TVM "CARBOHYDRATE RING" pyranose PDB ? TVM "CARBOHYDRATE ANOMER" beta PDB ? TVM "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 TVM "Create component" 2020-04-01 RCSB TVM "Modify atom id" 2020-07-17 RCSB TVM "Modify component atom id" 2020-07-17 RCSB TVM "Initial release" 2020-07-29 RCSB ##