data_XIF
#

_chem_comp.id                                   XIF
_chem_comp.name                                 "PIPERIDINE-3,4-DIOL"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C5 H11 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "XYLOSE-DERIVED ISOFAGOMINE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2000-08-17
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       117.146
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    XIF
_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       1FH8
_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
XIF  N1   N1   N  0  1  N  N  N  -65.007  20.466  54.473   1.876  -0.615  -0.321  N1   XIF   1  
XIF  C2   C2   C  0  1  N  N  N  -65.952  19.943  55.511   0.723  -1.403   0.131  C2   XIF   2  
XIF  C3   C3   C  0  1  N  N  R  -65.079  19.582  56.760  -0.571  -0.711  -0.303  C3   XIF   3  
XIF  O3   O3   O  0  1  N  N  N  -65.880  19.061  57.814  -1.694  -1.467   0.155  O3   XIF   4  
XIF  C4   C4   C  0  1  N  N  R  -63.976  18.583  56.335  -0.621   0.695   0.301  C4   XIF   5  
XIF  O4   O4   O  0  1  N  N  N  -63.206  18.275  57.489  -1.799   1.366  -0.148  O4   XIF   6  
XIF  C5   C5   C  0  1  N  N  N  -63.118  19.178  55.202   0.616   1.478  -0.147  C5   XIF   7  
XIF  C6   C6   C  0  1  N  N  N  -64.045  19.472  54.061   1.876   0.723   0.283  C6   XIF   8  
XIF  HN1  HN1  H  0  1  N  N  N  -65.534  20.755  53.674   2.741  -1.098  -0.130  HN1  XIF   9  
XIF  H21  H21  H  0  1  N  N  N  -66.693  20.713  55.774   0.768  -2.399  -0.309  H21  XIF  10  
XIF  H22  H22  H  0  1  N  N  N  -66.470  19.048  55.137   0.743  -1.485   1.218  H22  XIF  11  
XIF  H3   H3   H  0  1  N  N  N  -64.585  20.505  57.098  -0.599  -0.642  -1.391  H3   XIF  12  
XIF  HO3  HO3  H  0  1  N  N  N  -65.328  18.851  58.558  -1.725  -2.371  -0.187  HO3  XIF  13  
XIF  H4   H4   H  0  1  N  N  N  -64.464  17.673  55.957  -0.633   0.623   1.389  H4   XIF  14  
XIF  HO4  HO4  H  0  1  N  N  N  -62.519  17.661  57.257  -1.896   2.265   0.197  HO4  XIF  15  
XIF  H51  H51  H  0  1  N  N  N  -62.632  20.104  55.542   0.608   1.583  -1.232  H51  XIF  16  
XIF  H52  H52  H  0  1  N  N  N  -62.351  18.455  54.889   0.609   2.466   0.314  H52  XIF  17  
XIF  H61  H61  H  0  1  N  N  N  -64.570  18.551  53.768   1.891   0.631   1.369  H61  XIF  18  
XIF  H62  H62  H  0  1  N  N  N  -63.467  19.852  53.206   2.759   1.271  -0.047  H62  XIF  19  
#   #
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
XIF  N1  C2   SING  N  N   1  
XIF  N1  C6   SING  N  N   2  
XIF  N1  HN1  SING  N  N   3  
XIF  C2  C3   SING  N  N   4  
XIF  C2  H21  SING  N  N   5  
XIF  C2  H22  SING  N  N   6  
XIF  C3  O3   SING  N  N   7  
XIF  C3  C4   SING  N  N   8  
XIF  C3  H3   SING  N  N   9  
XIF  O3  HO3  SING  N  N  10  
XIF  C4  O4   SING  N  N  11  
XIF  C4  C5   SING  N  N  12  
XIF  C4  H4   SING  N  N  13  
XIF  O4  HO4  SING  N  N  14  
XIF  C5  C6   SING  N  N  15  
XIF  C5  H51  SING  N  N  16  
XIF  C5  H52  SING  N  N  17  
XIF  C6  H61  SING  N  N  18  
XIF  C6  H62  SING  N  N  19  
#   #
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
XIF  SMILES            ACDLabs               12.01  OC1CCNCC1O  
XIF  InChI             InChI                 1.03   "InChI=1S/C5H11NO2/c7-4-1-2-6-3-5(4)8/h4-8H,1-3H2/t4-,5-/m1/s1"  
XIF  InChIKey          InChI                 1.03   IZXWMVPZODQBRB-RFZPGFLSSA-N  
XIF  SMILES_CANONICAL  CACTVS                3.370  O[C@@H]1CCNC[C@H]1O  
XIF  SMILES            CACTVS                3.370  O[CH]1CCNC[CH]1O  
XIF  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "C1CNC[C@H]([C@@H]1O)O"  
XIF  SMILES            "OpenEye OEToolkits"  1.7.6  "C1CNCC(C1O)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
XIF  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3R,4R)-piperidine-3,4-diol"  
XIF  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "(3R,4R)-piperidine-3,4-diol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
XIF  "Create component"     2000-08-17  RCSB  
XIF  "Modify descriptor"    2011-06-04  RCSB  
XIF  "Modify linking type"  2012-12-21  RCSB  
XIF  "Modify synonyms"      2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     XIF
_pdbx_chem_comp_synonyms.name        "XYLOSE-DERIVED ISOFAGOMINE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
