data_GCO
#

_chem_comp.id                                   GCO
_chem_comp.name                                 "D-gluconic acid"
_chem_comp.type                                 D-saccharide
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C6 H12 O7"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "GLUCONIC ACID"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    1999-07-08
_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                       196.155
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GCO
_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       1BGG
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     GCO
_pdbx_chem_comp_synonyms.name        "GLUCONIC ACID"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
#   #
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
GCO  C1    C1   C  0  1  N  N  N  35.358  82.667  58.132  -0.362   0.157  -2.895  C1    GCO   1  
GCO  C2    C2   C  0  1  N  N  R  36.519  82.145  57.697   0.321   0.635  -1.640  C2    GCO   2  
GCO  C3    C3   C  0  1  N  N  S  37.053  80.904  58.152  -0.340  -0.008  -0.421  C3    GCO   3  
GCO  C4    C4   C  0  1  N  N  R  37.489  81.016  59.588   0.354   0.477   0.852  C4    GCO   4  
GCO  C5    C5   C  0  1  N  N  R  36.726  80.009  60.378  -0.308  -0.166   2.072  C5    GCO   5  
GCO  C6    C6   C  0  1  N  N  N  37.321  79.615  61.685   0.386   0.319   3.345  C6    GCO   6  
GCO  O1A   O11  O  0  1  N  N  N  35.281  83.861  57.459   0.267  -0.436  -3.738  O1A   GCO   7  
GCO  O1B   O12  O  0  1  N  N  N  35.683  83.153  59.283  -1.671   0.390  -3.076  O1B   GCO   8  
GCO  O2    O2   O  0  1  N  N  N  36.083  81.997  56.407   1.702   0.269  -1.681  O2    GCO   9  
GCO  O3    O3   O  0  1  N  N  N  38.088  80.675  57.235  -0.227  -1.430  -0.512  O3    GCO  10  
GCO  O4    O4   O  0  1  N  N  N  38.862  80.701  59.740   1.734   0.111   0.811  O4    GCO  11  
GCO  O5    O5   O  0  1  N  N  N  35.480  80.691  60.720  -1.689   0.199   2.113  O5    GCO  12  
GCO  O6    O6   O  0  1  N  N  N  38.043  80.656  62.306  -0.232  -0.282   4.485  O6    GCO  13  
GCO  H2    H2   H  0  1  N  N  N  37.380  82.775  58.016   0.235   1.719  -1.570  H2    GCO  14  
GCO  H3    H3   H  0  1  N  N  N  36.337  80.048  58.173  -1.393   0.271  -0.389  H3    GCO  15  
GCO  H4    H4   H  0  1  N  N  N  37.309  82.062  59.928   0.267   1.561   0.922  H4    GCO  16  
GCO  H5    H5   H  0  1  N  N  N  36.663  79.080  59.763  -0.222  -1.250   2.002  H5    GCO  17  
GCO  H61   H61  H  0  1  N  N  N  36.539  79.211  62.370   0.300   1.403   3.415  H61   GCO  18  
GCO  H62   H62  H  0  1  N  N  N  37.955  78.705  61.573   1.439   0.039   3.314  H62   GCO  19  
GCO  HO1B  HO1  H  0  0  N  N  N  34.863  83.521  59.590  -2.111   0.083  -3.881  HO1B  GCO  20  
GCO  HO2   HO2  H  0  1  N  N  N  36.902  81.628  56.099   1.733  -0.695  -1.743  HO2   GCO  21  
GCO  HO3   HO3  H  0  1  N  N  N  38.443  79.848  57.538   0.717  -1.634  -0.537  HO3   GCO  22  
GCO  HO4   HO4  H  0  1  N  N  N  39.137  80.771  60.646   1.766  -0.853   0.749  HO4   GCO  23  
GCO  HO5   HO5  H  0  1  N  N  N  34.993  80.049  61.223  -1.720   1.164   2.174  HO5   GCO  24  
GCO  HO6   HO6  H  0  1  N  N  N  38.422  80.404  63.139   0.234   0.049   5.264  HO6   GCO  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
GCO  C1   C2    SING  N  N   1  
GCO  C1   O1A   DOUB  N  N   2  
GCO  C1   O1B   SING  N  N   3  
GCO  C2   C3    SING  N  N   4  
GCO  C2   O2    SING  N  N   5  
GCO  C2   H2    SING  N  N   6  
GCO  C3   C4    SING  N  N   7  
GCO  C3   O3    SING  N  N   8  
GCO  C3   H3    SING  N  N   9  
GCO  C4   C5    SING  N  N  10  
GCO  C4   O4    SING  N  N  11  
GCO  C4   H4    SING  N  N  12  
GCO  C5   C6    SING  N  N  13  
GCO  C5   O5    SING  N  N  14  
GCO  C5   H5    SING  N  N  15  
GCO  C6   O6    SING  N  N  16  
GCO  C6   H61   SING  N  N  17  
GCO  C6   H62   SING  N  N  18  
GCO  O1B  HO1B  SING  N  N  19  
GCO  O2   HO2   SING  N  N  20  
GCO  O3   HO3   SING  N  N  21  
GCO  O4   HO4   SING  N  N  22  
GCO  O5   HO5   SING  N  N  23  
GCO  O6   HO6   SING  N  N  24  
#   #
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
GCO  SMILES            ACDLabs               10.04  "O=C(O)C(O)C(O)C(O)C(O)CO"  
GCO  SMILES_CANONICAL  CACTVS                3.341  "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O"  
GCO  SMILES            CACTVS                3.341  "OC[CH](O)[CH](O)[CH](O)[CH](O)C(O)=O"  
GCO  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O"  
GCO  SMILES            "OpenEye OEToolkits"  1.5.0  "C(C(C(C(C(C(=O)O)O)O)O)O)O"  
GCO  InChI             InChI                 1.03   "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1"  
GCO  InChIKey          InChI                 1.03   RGHNJXZEOKUKBD-SQOUGZDYSA-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
GCO  "SYSTEMATIC NAME"  ACDLabs               10.04  "D-gluconic acid"  
GCO  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid"  
#   #
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
GCO  "CARBOHYDRATE ISOMER"                  D       PDB  ?  
GCO  "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
GCO  "Create component"          1999-07-08  RCSB  
GCO  "Modify descriptor"         2011-06-04  RCSB  
GCO  "Other modification"        2020-07-03  RCSB  
GCO  "Modify name"               2020-07-17  RCSB  
GCO  "Modify synonyms"           2020-07-17  RCSB  
GCO  "Modify linking type"       2020-07-17  RCSB  
GCO  "Modify atom id"            2020-07-17  RCSB  
GCO  "Modify component atom id"  2020-07-17  RCSB  
##
