data_TVY # _chem_comp.id TVY _chem_comp.name "(1S)-2-amino-1-phenylethyl alpha-D-mannopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C14 H21 N O6" _chem_comp.mon_nstd_parent_comp_id MAN _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 299.320 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TVY _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 2QJE _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 TVY C7 C7 C 0 1 Y N N 17.096 20.894 15.836 4.779 -0.196 -1.101 C7 TVY 1 TVY C8 C8 C 0 1 Y N N 16.042 20.329 15.128 3.540 -0.763 -0.873 C8 TVY 2 TVY C9 C9 C 0 1 Y N N 15.671 19.005 15.344 2.704 -0.233 0.092 C9 TVY 3 TVY C10 C10 C 0 1 Y N N 16.375 18.254 16.282 3.107 0.865 0.828 C10 TVY 4 TVY C11 C11 C 0 1 Y N N 17.428 18.814 16.992 4.347 1.433 0.600 C11 TVY 5 TVY C12 C12 C 0 1 Y N N 17.790 20.136 16.769 5.182 0.903 -0.365 C12 TVY 6 TVY C13 C13 C 0 1 N N S 14.531 18.393 14.573 1.352 -0.851 0.341 C13 TVY 7 TVY C15 C15 C 0 1 N N N 15.044 17.650 13.330 1.423 -1.753 1.575 C15 TVY 8 TVY N17 N17 N 0 1 N N N 15.737 18.520 12.385 0.194 -2.552 1.669 N17 TVY 9 TVY O1 O1 O 0 1 N N N 13.855 17.481 15.417 0.389 0.181 0.560 O1 TVY 10 TVY C1 C1 C 0 1 N N S 12.445 17.479 15.342 -0.239 0.654 -0.633 C1 TVY 11 TVY O5 O5 O 0 1 N N N 12.067 17.431 13.976 -1.081 -0.370 -1.166 O5 TVY 12 TVY C5 C5 C 0 1 N N R 11.257 16.357 13.540 -2.106 -0.808 -0.271 C5 TVY 13 TVY C4 C4 C 0 1 N N S 10.015 16.340 14.438 -3.024 0.370 0.065 C4 TVY 14 TVY C2 C2 C 0 1 N N S 11.908 16.285 16.156 -1.083 1.890 -0.312 C2 TVY 15 TVY C3 C3 C 0 1 N N S 10.419 16.003 15.892 -2.190 1.501 0.673 C3 TVY 16 TVY C6 C6 C 0 1 N N N 10.939 16.591 12.062 -2.922 -1.919 -0.934 C6 TVY 17 TVY O6 O6 O 0 1 N N N 12.155 16.572 11.341 -2.080 -3.047 -1.180 O6 TVY 18 TVY O2 O2 O 0 1 N N N 12.098 16.412 17.550 -1.668 2.395 -1.513 O2 TVY 19 TVY O3 O3 O 0 1 N N N 9.721 16.810 16.831 -3.027 2.632 0.923 O3 TVY 20 TVY O4 O4 O 0 1 N N N 9.052 15.425 13.945 -4.015 -0.051 1.005 O4 TVY 21 TVY H11 H11 H 0 1 N N N 17.375 21.922 15.660 5.434 -0.613 -1.852 H11 TVY 22 TVY H12 H12 H 0 1 N N N 15.505 20.923 14.403 3.224 -1.622 -1.448 H12 TVY 23 TVY H13 H13 H 0 1 N N N 16.099 17.225 16.459 2.454 1.281 1.581 H13 TVY 24 TVY H14 H14 H 0 1 N N N 17.966 18.222 17.718 4.662 2.291 1.175 H14 TVY 25 TVY H15 H15 H 0 1 N N N 18.609 20.573 17.320 6.153 1.344 -0.541 H15 TVY 26 TVY H6 H6 H 0 1 N N N 13.848 19.192 14.248 1.059 -1.444 -0.526 H6 TVY 27 TVY H7 H7 H 0 1 N N N 14.185 17.191 12.818 2.283 -2.418 1.490 H7 TVY 28 TVY H8 H8 H 0 1 N N N 15.740 16.863 13.656 1.526 -1.138 2.469 H8 TVY 29 TVY H9 H9 H 0 1 N N N 16.046 17.982 11.601 -0.021 -2.990 0.786 H9 TVY 30 TVY H10 H10 H 0 1 N N N 15.113 19.236 12.073 0.264 -3.238 2.406 H10 TVY 31 TVY H1 H1 H 0 1 N N N 12.052 18.400 15.797 0.524 0.915 -1.366 H1 TVY 32 TVY H5 H5 H 0 1 N N N 11.790 15.400 13.646 -1.651 -1.187 0.644 H5 TVY 33 TVY H4 H4 H 0 1 N N N 9.587 17.353 14.438 -3.510 0.724 -0.844 H4 TVY 34 TVY H2 H2 H 0 1 N N N 12.461 15.398 15.814 -0.450 2.657 0.135 H2 TVY 35 TVY H3 H3 H 0 1 N N N 10.220 14.937 16.077 -1.743 1.163 1.608 H3 TVY 36 TVY H61 H61 H 0 1 N N N 10.447 17.567 11.937 -3.739 -2.212 -0.275 H61 TVY 37 TVY H62 H62 H 0 1 N N N 10.275 15.795 11.693 -3.329 -1.557 -1.879 H62 TVY 38 TVY HO2 HO2 H 0 1 N Y N 11.746 15.646 17.989 -1.024 2.656 -2.185 HO2 TVY 39 TVY HO3 HO3 H 0 1 N Y N 9.992 16.578 17.712 -2.563 3.387 1.309 HO3 TVY 40 TVY HO4 HO4 H 0 1 N Y N 8.291 15.429 14.514 -4.633 0.646 1.263 HO4 TVY 41 TVY HO6 HO6 H 0 1 N Y N 11.979 16.716 10.419 -2.533 -3.791 -1.600 HO6 TVY 42 # # 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 TVY O6 C6 SING N N 1 TVY C6 C5 SING N N 2 TVY N17 C15 SING N N 3 TVY C15 C13 SING N N 4 TVY C5 O5 SING N N 5 TVY C5 C4 SING N N 6 TVY O4 C4 SING N N 7 TVY O5 C1 SING N N 8 TVY C4 C3 SING N N 9 TVY C13 C9 SING N N 10 TVY C13 O1 SING N N 11 TVY C8 C9 DOUB Y N 12 TVY C8 C7 SING Y N 13 TVY C1 O1 SING N N 14 TVY C1 C2 SING N N 15 TVY C9 C10 SING Y N 16 TVY C7 C12 DOUB Y N 17 TVY C3 C2 SING N N 18 TVY C3 O3 SING N N 19 TVY C2 O2 SING N N 20 TVY C10 C11 DOUB Y N 21 TVY C12 C11 SING Y N 22 TVY C7 H11 SING N N 23 TVY C8 H12 SING N N 24 TVY C10 H13 SING N N 25 TVY C11 H14 SING N N 26 TVY C12 H15 SING N N 27 TVY C13 H6 SING N N 28 TVY C15 H7 SING N N 29 TVY C15 H8 SING N N 30 TVY N17 H9 SING N N 31 TVY N17 H10 SING N N 32 TVY C1 H1 SING N N 33 TVY C5 H5 SING N N 34 TVY C4 H4 SING N N 35 TVY C2 H2 SING N N 36 TVY C3 H3 SING N N 37 TVY C6 H61 SING N N 38 TVY C6 H62 SING N N 39 TVY O2 HO2 SING N N 40 TVY O3 HO3 SING N N 41 TVY O4 HO4 SING N N 42 TVY O6 HO6 SING N N 43 # # 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 TVY SMILES ACDLabs 12.01 "c1cccc(c1)C(OC2C(O)C(C(C(O2)CO)O)O)CN" TVY InChI InChI 1.03 "InChI=1S/C14H21NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,6-7,15H2/t9-,10-,11-,12+,13+,14+/m1/s1" TVY InChIKey InChI 1.03 TUDGLRPNTITXOM-TVQXOTEMSA-N TVY SMILES_CANONICAL CACTVS 3.385 "NC[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c2ccccc2" TVY SMILES CACTVS 3.385 "NC[CH](O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)c2ccccc2" TVY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)[C@@H](CN)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O" TVY SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(CN)OC2C(C(C(C(O2)CO)O)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 TVY "SYSTEMATIC NAME" ACDLabs 12.01 "(1S)-2-amino-1-phenylethyl alpha-D-mannopyranoside" TVY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S},3~{S},4~{S},5~{S},6~{R})-2-[(1~{S})-2-azanyl-1-phenyl-ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol" # _pdbx_chem_comp_related.comp_id TVY _pdbx_chem_comp_related.related_comp_id MAN _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 TVY C1 MAN C1 "Carbohydrate core" 2 TVY C2 MAN C2 "Carbohydrate core" 3 TVY C3 MAN C3 "Carbohydrate core" 4 TVY C4 MAN C4 "Carbohydrate core" 5 TVY C5 MAN C5 "Carbohydrate core" 6 TVY C6 MAN C6 "Carbohydrate core" 7 TVY O1 MAN O1 "Carbohydrate core" 8 TVY O2 MAN O2 "Carbohydrate core" 9 TVY O3 MAN O3 "Carbohydrate core" 10 TVY O4 MAN O4 "Carbohydrate core" 11 TVY O5 MAN O5 "Carbohydrate core" 12 TVY O6 MAN O6 "Carbohydrate core" 13 TVY H1 MAN H1 "Carbohydrate core" 14 TVY H2 MAN H2 "Carbohydrate core" 15 TVY H3 MAN H3 "Carbohydrate core" 16 TVY H4 MAN H4 "Carbohydrate core" 17 TVY H5 MAN H5 "Carbohydrate core" 18 TVY H61 MAN H61 "Carbohydrate core" 19 TVY H62 MAN H62 "Carbohydrate core" 20 TVY HO2 MAN HO2 "Carbohydrate core" 21 TVY HO3 MAN HO3 "Carbohydrate core" 22 TVY HO4 MAN HO4 "Carbohydrate core" 23 TVY HO6 MAN 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 TVY "CARBOHYDRATE ISOMER" D PDB ? TVY "CARBOHYDRATE RING" pyranose PDB ? TVY "CARBOHYDRATE ANOMER" alpha PDB ? TVY "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 TVY "Create component" 2020-04-01 RCSB TVY "Initial release" 2020-07-29 RCSB ##