data_CGB
#

_chem_comp.id                                   CGB
_chem_comp.name                                 "CALYSTEGINE B2"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H13 N O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETROL"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2006-01-09
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       175.182
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    CGB
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       2CBV
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
CGB  O2    O2    O  0  1  N  N  N   0.589  12.877  10.418  -2.741  -0.002  -0.471  O2    CGB   1  
CGB  C2    C2    C  0  1  N  N  R   0.047  11.645   9.945  -1.357  -0.211  -0.183  C2    CGB   2  
CGB  N1    N1    N  0  1  N  N  N  -1.044  11.199  10.787  -0.746  -1.234  -1.072  N1    CGB   3  
CGB  C8    C8    C  0  1  N  N  N   1.012  10.468  10.059  -1.132  -0.747   1.249  C8    CGB   4  
CGB  C7    C7    C  0  1  N  N  N   0.116   9.246  10.283   0.110  -1.656   1.140  C7    CGB   5  
CGB  C6    C6    C  0  1  N  N  R  -1.300   9.828  10.447   0.520  -1.589  -0.377  C6    CGB   6  
CGB  C3    C3    C  0  1  N  N  S  -0.454  11.763   8.488  -0.533   1.078  -0.338  C3    CGB   7  
CGB  O3    O3    O  0  1  N  N  N   0.686  12.052   7.664  -1.132   2.126   0.426  O3    CGB   8  
CGB  C4    C4    C  0  1  N  N  R  -1.187  10.468   8.034   0.889   0.821   0.169  C4    CGB   9  
CGB  O4    O4    O  0  1  N  N  N  -1.936  10.699   6.843   1.701   1.966  -0.096  O4    CGB  10  
CGB  C5    C5    C  0  1  N  N  S  -2.092   9.896   9.128   1.479  -0.400  -0.543  C5    CGB  11  
CGB  O5    O5    O  0  1  N  N  N  -2.569   8.576   8.799   2.746  -0.723   0.033  O5    CGB  12  
CGB  HO    HO    H  0  1  N  N  N   0.709  12.830  11.359  -3.183  -0.853  -0.351  HO    CGB  13  
CGB  H1    H1    H  0  1  N  N  N  -0.793  11.277  11.752  -1.343  -2.047  -1.020  H1    CGB  14  
CGB  H8C1  1H8C  H  0  0  N  N  N   1.735  10.605  10.877  -0.940   0.077   1.937  H8C1  CGB  15  
CGB  H8C2  2H8C  H  0  0  N  N  N   1.609  10.357   9.142  -1.996  -1.323   1.579  H8C2  CGB  16  
CGB  H7C1  1H7C  H  0  0  N  N  N   0.427   8.658  11.159   0.912  -1.279   1.774  H7C1  CGB  17  
CGB  H7C2  2H7C  H  0  0  N  N  N   0.165   8.556   9.427  -0.144  -2.679   1.416  H7C2  CGB  18  
CGB  H6    H6    H  0  1  N  N  N  -1.873   9.218  11.160   0.947  -2.527  -0.730  H6    CGB  19  
CGB  H3    H3    H  0  1  N  N  N  -1.194  12.572   8.400  -0.499   1.365  -1.389  H3    CGB  20  
CGB  HA    HA    H  0  1  N  N  N   0.413  12.116   6.756  -0.578   2.910   0.306  HA    CGB  21  
CGB  H4    H4    H  0  1  N  N  N  -0.408   9.719   7.827   0.862   0.636   1.243  H4    CGB  22  
CGB  HB    HB    H  0  1  N  N  N  -2.861  10.750   7.055   2.585   1.765   0.241  HB    CGB  23  
CGB  H5    H5    H  0  1  N  N  N  -2.966  10.557   9.226   1.606  -0.178  -1.603  H5    CGB  24  
CGB  HC    HC    H  0  1  N  N  N  -2.674   8.502   7.858   3.315   0.050  -0.090  HC    CGB  25  
#   #
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
CGB  O2  C2    SING  N  N   1  
CGB  O2  HO    SING  N  N   2  
CGB  C2  N1    SING  N  N   3  
CGB  C2  C8    SING  N  N   4  
CGB  C2  C3    SING  N  N   5  
CGB  N1  C6    SING  N  N   6  
CGB  N1  H1    SING  N  N   7  
CGB  C8  C7    SING  N  N   8  
CGB  C8  H8C1  SING  N  N   9  
CGB  C8  H8C2  SING  N  N  10  
CGB  C7  C6    SING  N  N  11  
CGB  C7  H7C1  SING  N  N  12  
CGB  C7  H7C2  SING  N  N  13  
CGB  C6  C5    SING  N  N  14  
CGB  C6  H6    SING  N  N  15  
CGB  C3  O3    SING  N  N  16  
CGB  C3  C4    SING  N  N  17  
CGB  C3  H3    SING  N  N  18  
CGB  O3  HA    SING  N  N  19  
CGB  C4  O4    SING  N  N  20  
CGB  C4  C5    SING  N  N  21  
CGB  C4  H4    SING  N  N  22  
CGB  O4  HB    SING  N  N  23  
CGB  C5  O5    SING  N  N  24  
CGB  C5  H5    SING  N  N  25  
CGB  O5  HC    SING  N  N  26  
#   #
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
CGB  SMILES            ACDLabs               10.04  "OC12NC(CC1)C(O)C(O)C2O"  
CGB  SMILES_CANONICAL  CACTVS                3.341  "O[C@@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@H]1N2"  
CGB  SMILES            CACTVS                3.341  "O[CH]1[CH](O)[CH](O)[C]2(O)CC[CH]1N2"  
CGB  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C1C[C@]2([C@H]([C@@H]([C@H]([C@@H]1N2)O)O)O)O"  
CGB  SMILES            "OpenEye OEToolkits"  1.5.0  "C1CC2(C(C(C(C1N2)O)O)O)O"  
CGB  InChI             InChI                 1.03   "InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1"  
CGB  InChIKey          InChI                 1.03   FXFBVZOJVHCEDO-IBISWUOJSA-N  
#   #
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
CGB  "SYSTEMATIC NAME"  ACDLabs               10.04  "(1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol"  
CGB  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
CGB  "Create component"   2006-01-09  EBI   
CGB  "Modify descriptor"  2011-06-04  RCSB  
CGB  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     CGB
_pdbx_chem_comp_synonyms.name        "(1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETROL"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
