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  
##
