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  
##
