data_HNV
#

_chem_comp.id                                   HNV
_chem_comp.name                                 "3-(4-methoxyphenyl)prop-2-yn-1-yl alpha-D-mannopyranoside"
_chem_comp.type                                 D-saccharide
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C16 H20 O7"
_chem_comp.mon_nstd_parent_comp_id              MAN
_chem_comp.pdbx_synonyms                        
;3-(4-methoxyphenyl)prop-2-yn-1-yl alpha-D-mannoside; 3-(4-methoxyphenyl)prop-2-yn-1-yl D-mannoside;
3-(4-methoxyphenyl)prop-2-yn-1-yl mannoside
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2012-05-09
_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                       324.326
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HNV
_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       4ATT
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  HNV  "3-(4-methoxyphenyl)prop-2-yn-1-yl alpha-D-mannoside"  PDB  ?  
2  HNV  "3-(4-methoxyphenyl)prop-2-yn-1-yl D-mannoside"        PDB  ?  
3  HNV  "3-(4-methoxyphenyl)prop-2-yn-1-yl mannoside"          PDB  ?  
#   #
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
HNV  O6    O6    O  0  1  N  N  N  -13.870   3.338   -9.387   3.091   3.067   1.525  O6    HNV   1  
HNV  C6    C6    C  0  1  N  N  N  -14.487   3.242  -10.621   3.840   1.858   1.666  C6    HNV   2  
HNV  C5    C5    C  0  1  N  N  R  -14.371   1.908  -11.260   3.205   0.761   0.809  C5    HNV   3  
HNV  O5    O5    O  0  1  N  N  N  -12.997   1.630  -11.374   3.310   1.113  -0.572  O5    HNV   4  
HNV  C4    C4    C  0  1  N  N  S  -15.052   0.797  -10.452   3.932  -0.563   1.054  C4    HNV   5  
HNV  O4    O4    O  0  1  N  N  N  -16.459   1.059  -10.350   3.779  -0.947   2.423  O4    HNV   6  
HNV  C3    C3    C  0  1  N  N  S  -14.776  -0.477  -11.026   3.330  -1.643   0.150  C3    HNV   7  
HNV  O3    O3    O  0  1  N  N  N  -15.358  -1.563  -10.191   4.051  -2.865   0.319  O3    HNV   8  
HNV  C2    C2    C  0  1  N  N  S  -13.393  -0.746  -11.246   3.430  -1.186  -1.309  C2    HNV   9  
HNV  O2    O2    O  0  1  N  N  N  -12.658  -0.873  -10.028   4.805  -1.047  -1.672  O2    HNV  10  
HNV  C1    C1    C  0  1  N  N  S  -12.730   0.400  -11.993   2.722   0.163  -1.462  C1    HNV  11  
HNV  O1    O1    O  0  1  N  N  N  -13.116   0.405  -13.302   1.336   0.012  -1.149  O1    HNV  12  
HNV  C7    C7    C  0  1  N  N  N  -12.485   1.336  -14.079   0.538   1.152  -1.475  C7    HNV  13  
HNV  C8    C8    C  0  1  N  N  N  -13.082   1.556  -15.413  -0.864   0.890  -1.113  C8    HNV  14  
HNV  C9    C9    C  0  1  N  N  N  -13.546   1.727  -16.512  -1.983   0.680  -0.825  C9    HNV  15  
HNV  C10   C10   C  0  1  Y  N  N  -14.092   1.921  -17.871  -3.347   0.425  -0.473  C10   HNV  16  
HNV  C15   C15   C  0  1  Y  N  N  -15.374   1.501  -18.187  -4.322   1.399  -0.697  C15   HNV  17  
HNV  C14   C14   C  0  1  Y  N  N  -15.866   1.708  -19.469  -5.634   1.149  -0.358  C14   HNV  18  
HNV  C13   C13   C  0  1  Y  N  N  -15.057   2.336  -20.411  -5.988  -0.069   0.207  C13   HNV  19  
HNV  O7    O7    O  0  1  N  N  N  -15.508   2.554  -21.694  -7.282  -0.311   0.540  O7    HNV  20  
HNV  C16   C16   C  0  1  N  N  N  -16.831   2.294  -21.994  -7.576  -1.585   1.118  C16   HNV  21  
HNV  C12   C12   C  0  1  Y  N  N  -13.781   2.750  -20.082  -5.021  -1.040   0.432  C12   HNV  22  
HNV  C11   C11   C  0  1  Y  N  N  -13.288   2.554  -18.807  -3.707  -0.800   0.090  C11   HNV  23  
HNV  HO6   H6    H  0  1  N  Y  N  -13.986   4.215   -9.042   3.437   3.807   2.041  HO6   HNV  24  
HNV  H61   H61C  H  0  1  N  N  N  -15.555   3.470  -10.491   4.866   2.027   1.337  H61   HNV  25  
HNV  H62   H62C  H  0  1  N  N  N  -14.033   3.986  -11.292   3.839   1.550   2.711  H62   HNV  26  
HNV  H5    H5    H  0  1  N  N  N  -14.834   1.946  -12.257   2.154   0.654   1.078  H5    HNV  27  
HNV  H4    H4    H  0  1  N  N  N  -14.622   0.823   -9.440   4.991  -0.445   0.826  H4    HNV  28  
HNV  H1    H1    H  0  1  N  N  N  -11.646   0.222  -11.947   2.826   0.513  -2.489  H1    HNV  29  
HNV  HO4   HA    H  0  1  N  Y  N  -16.875   0.367   -9.849   4.216  -1.779   2.649  HO4   HNV  30  
HNV  H3    H3    H  0  1  N  N  N  -15.282  -0.519  -12.002   2.283  -1.798   0.414  H3    HNV  31  
HNV  HO3   HB    H  0  1  N  Y  N  -15.166  -2.405  -10.587   3.723  -3.594  -0.226  HO3   HNV  32  
HNV  H2    H2    H  0  1  N  N  N  -13.283  -1.663  -11.844   2.955  -1.924  -1.955  H2    HNV  33  
HNV  HO2   HC    H  0  1  N  Y  N  -11.746  -1.051  -10.225   4.943  -0.760  -2.585  HO2   HNV  34  
HNV  H71C  H71C  H  0  0  N  N  N  -12.498   2.294  -13.539   0.900   2.018  -0.921  H71C  HNV  35  
HNV  H72C  H72C  H  0  0  N  N  N  -11.444   1.010  -14.222   0.607   1.350  -2.544  H72C  HNV  36  
HNV  H15   H15   H  0  1  N  N  N  -15.986   1.016  -17.441  -4.048   2.347  -1.136  H15   HNV  37  
HNV  H11   H11   H  0  1  N  N  N  -12.295   2.887  -18.544  -2.957  -1.558   0.261  H11   HNV  38  
HNV  H14   H14   H  0  1  N  N  N  -16.863   1.386  -19.731  -6.389   1.902  -0.531  H14   HNV  39  
HNV  H12   H12   H  0  1  N  N  N  -13.164   3.230  -20.827  -5.299  -1.987   0.872  H12   HNV  40  
HNV  H161  H161  H  0  0  N  N  N  -17.019   2.521  -23.054  -7.008  -1.705   2.041  H161  HNV  41  
HNV  H162  H162  H  0  0  N  N  N  -17.049   1.233  -21.803  -8.642  -1.648   1.336  H162  HNV  42  
HNV  H163  H163  H  0  0  N  N  N  -17.480   2.921  -21.364  -7.301  -2.374   0.417  H163  HNV  43  
#   #
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
HNV  O6   C6    SING  N  N   1  
HNV  C6   C5    SING  N  N   2  
HNV  C5   O5    SING  N  N   3  
HNV  C5   C4    SING  N  N   4  
HNV  O5   C1    SING  N  N   5  
HNV  C4   O4    SING  N  N   6  
HNV  C4   C3    SING  N  N   7  
HNV  C3   O3    SING  N  N   8  
HNV  C3   C2    SING  N  N   9  
HNV  C2   O2    SING  N  N  10  
HNV  C2   C1    SING  N  N  11  
HNV  C1   O1    SING  N  N  12  
HNV  O1   C7    SING  N  N  13  
HNV  C7   C8    SING  N  N  14  
HNV  C8   C9    TRIP  N  N  15  
HNV  C9   C10   SING  N  N  16  
HNV  C10  C15   SING  Y  N  17  
HNV  C10  C11   DOUB  Y  N  18  
HNV  C15  C14   DOUB  Y  N  19  
HNV  C14  C13   SING  Y  N  20  
HNV  C13  O7    SING  N  N  21  
HNV  C13  C12   DOUB  Y  N  22  
HNV  O7   C16   SING  N  N  23  
HNV  C12  C11   SING  Y  N  24  
HNV  O6   HO6   SING  N  N  25  
HNV  C6   H61   SING  N  N  26  
HNV  C6   H62   SING  N  N  27  
HNV  C5   H5    SING  N  N  28  
HNV  C4   H4    SING  N  N  29  
HNV  C1   H1    SING  N  N  30  
HNV  O4   HO4   SING  N  N  31  
HNV  C3   H3    SING  N  N  32  
HNV  O3   HO3   SING  N  N  33  
HNV  C2   H2    SING  N  N  34  
HNV  O2   HO2   SING  N  N  35  
HNV  C7   H71C  SING  N  N  36  
HNV  C7   H72C  SING  N  N  37  
HNV  C15  H15   SING  N  N  38  
HNV  C11  H11   SING  N  N  39  
HNV  C14  H14   SING  N  N  40  
HNV  C12  H12   SING  N  N  41  
HNV  C16  H161  SING  N  N  42  
HNV  C16  H162  SING  N  N  43  
HNV  C16  H163  SING  N  N  44  
#   #
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
HNV  SMILES            ACDLabs               12.01  "C(#Cc1ccc(OC)cc1)COC2OC(C(O)C(O)C2O)CO"  
HNV  InChI             InChI                 1.03   "InChI=1S/C16H20O7/c1-21-11-6-4-10(5-7-11)3-2-8-22-16-15(20)14(19)13(18)12(9-17)23-16/h4-7,12-20H,8-9H2,1H3/t12-,13-,14+,15+,16+/m1/s1"  
HNV  InChIKey          InChI                 1.03   UYJNIDIDTZJFNU-OWYFMNJBSA-N  
HNV  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(cc1)C#CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O"  
HNV  SMILES            CACTVS                3.385  "COc1ccc(cc1)C#CCO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O"  
HNV  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "COc1ccc(cc1)C#CCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O"  
HNV  SMILES            "OpenEye OEToolkits"  1.9.2  "COc1ccc(cc1)C#CCOC2C(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
HNV  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-(4-methoxyphenyl)prop-2-yn-1-yl alpha-D-mannopyranoside"  
HNV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.9.2  "(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-methoxyphenyl)prop-2-ynoxy]oxane-3,4,5-triol"  
#
_pdbx_chem_comp_related.comp_id            HNV
_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  HNV  C1   MAN  C1   "Carbohydrate core"  
 2  HNV  C2   MAN  C2   "Carbohydrate core"  
 3  HNV  C3   MAN  C3   "Carbohydrate core"  
 4  HNV  C4   MAN  C4   "Carbohydrate core"  
 5  HNV  C5   MAN  C5   "Carbohydrate core"  
 6  HNV  C6   MAN  C6   "Carbohydrate core"  
 7  HNV  O1   MAN  O1   "Carbohydrate core"  
 8  HNV  O2   MAN  O2   "Carbohydrate core"  
 9  HNV  O3   MAN  O3   "Carbohydrate core"  
10  HNV  O4   MAN  O4   "Carbohydrate core"  
11  HNV  O5   MAN  O5   "Carbohydrate core"  
12  HNV  O6   MAN  O6   "Carbohydrate core"  
13  HNV  H1   MAN  H1   "Carbohydrate core"  
14  HNV  H2   MAN  H2   "Carbohydrate core"  
15  HNV  H3   MAN  H3   "Carbohydrate core"  
16  HNV  H4   MAN  H4   "Carbohydrate core"  
17  HNV  H5   MAN  H5   "Carbohydrate core"  
18  HNV  HO6  MAN  HO6  "Carbohydrate core"  
19  HNV  H61  MAN  H61  "Carbohydrate core"  
20  HNV  H62  MAN  H62  "Carbohydrate core"  
21  HNV  HO4  MAN  HO4  "Carbohydrate core"  
22  HNV  HO3  MAN  HO3  "Carbohydrate core"  
23  HNV  HO2  MAN  HO2  "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
HNV  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
HNV  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
HNV  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
HNV  "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
HNV  "Create component"          2012-05-09  EBI   
HNV  "Modify name"               2013-05-14  EBI   
HNV  "Modify descriptor"         2014-09-05  RCSB  
HNV  "Other modification"        2020-07-03  RCSB  
HNV  "Modify parent residue"     2020-07-17  RCSB  
HNV  "Modify synonyms"           2020-07-17  RCSB  
HNV  "Modify internal type"      2020-07-17  RCSB  
HNV  "Modify linking type"       2020-07-17  RCSB  
HNV  "Modify atom id"            2020-07-17  RCSB  
HNV  "Modify component atom id"  2020-07-17  RCSB  
HNV  "Modify leaving atom flag"  2020-07-17  RCSB  
##
