data_2H3
#

_chem_comp.id                                   2H3
_chem_comp.name                                 "(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H12 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        scyllo-inositol
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2013-10-18
_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                       180.156
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    2H3
_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       4N54
_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
2H3  O3   O3   O  0  1  N  N  N   3.634  11.941  64.546  -0.727  -2.701   0.222  O3   2H3   1  
2H3  C3   C3   C  0  1  N  N  N   2.604  11.056  64.315  -0.379  -1.400  -0.255  C3   2H3   2  
2H3  C4   C4   C  0  1  N  N  N   3.115   9.643  64.255  -1.399  -0.380   0.255  C4   2H3   3  
2H3  O4   O4   O  0  1  N  N  N   3.906   9.488  63.143  -2.700  -0.729  -0.221  O4   2H3   4  
2H3  C5   C5   C  0  1  N  N  N   1.984   8.674  64.068  -1.027   1.013  -0.255  C5   2H3   5  
2H3  O5   O5   O  0  1  N  N  N   2.442   7.390  64.002  -1.980   1.966   0.221  O5   2H3   6  
2H3  C6   C6   C  0  1  N  N  N   0.997   8.809  65.179   0.367   1.388   0.255  C6   2H3   7  
2H3  O6   O6   O  0  1  N  N  N  -0.027   7.927  65.017   0.715   2.689  -0.222  O6   2H3   8  
2H3  C1   C1   C  0  1  N  N  N   0.406  10.172  65.236   1.387   0.368  -0.255  C1   2H3   9  
2H3  O1   O1   O  0  1  N  N  N  -0.332  10.252  66.386   2.688   0.717   0.221  O1   2H3  10  
2H3  C2   C2   C  0  1  N  N  N   1.579  11.300  65.372   1.015  -1.026   0.255  C2   2H3  11  
2H3  O2   O2   O  0  1  N  N  N   1.077  12.563  65.231   1.968  -1.978  -0.221  O2   2H3  12  
2H3  H1   H1   H  0  1  N  N  N   3.290  12.826  64.580  -1.600  -3.004  -0.063  H1   2H3  13  
2H3  H2   H2   H  0  1  N  N  N   2.142  11.283  63.343  -0.379  -1.400  -1.345  H2   2H3  14  
2H3  H3   H3   H  0  1  N  N  N   3.661   9.405  65.180  -1.399  -0.380   1.345  H3   2H3  15  
2H3  H4   H4   H  0  1  N  N  N   4.648  10.078  63.197  -3.399  -0.125   0.064  H4   2H3  16  
2H3  H5   H5   H  0  1  N  N  N   1.473   8.932  63.129  -1.027   1.013  -1.345  H5   2H3  17  
2H3  H6   H6   H  0  1  N  N  N   1.709   6.797  63.884  -1.806   2.873  -0.064  H6   2H3  18  
2H3  H7   H7   H  0  1  N  N  N   1.517   8.616  66.129   0.367   1.388   1.345  H7   2H3  19  
2H3  H8   H8   H  0  1  N  N  N  -0.646   8.025  65.731   1.587   2.992   0.063  H8   2H3  20  
2H3  H9   H9   H  0  1  N  N  N  -0.187  10.381  64.333   1.387   0.368  -1.345  H9   2H3  21  
2H3  H10  H10  H  0  1  N  N  N  -0.724  11.115  66.452   3.387   0.113  -0.064  H10  2H3  22  
2H3  H11  H11  H  0  1  N  N  N   2.045  11.171  66.360   1.015  -1.025   1.345  H11  2H3  23  
2H3  H12  H12  H  0  1  N  N  N   0.424  12.722  65.903   2.875  -1.803   0.064  H12  2H3  24  
#   #
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
2H3  O4  C4   SING  N  N   1  
2H3  O5  C5   SING  N  N   2  
2H3  C5  C4   SING  N  N   3  
2H3  C5  C6   SING  N  N   4  
2H3  C4  C3   SING  N  N   5  
2H3  C3  O3   SING  N  N   6  
2H3  C3  C2   SING  N  N   7  
2H3  O6  C6   SING  N  N   8  
2H3  C6  C1   SING  N  N   9  
2H3  O2  C2   SING  N  N  10  
2H3  C1  C2   SING  N  N  11  
2H3  C1  O1   SING  N  N  12  
2H3  O3  H1   SING  N  N  13  
2H3  C3  H2   SING  N  N  14  
2H3  C4  H3   SING  N  N  15  
2H3  O4  H4   SING  N  N  16  
2H3  C5  H5   SING  N  N  17  
2H3  O5  H6   SING  N  N  18  
2H3  C6  H7   SING  N  N  19  
2H3  O6  H8   SING  N  N  20  
2H3  C1  H9   SING  N  N  21  
2H3  O1  H10  SING  N  N  22  
2H3  C2  H11  SING  N  N  23  
2H3  O2  H12  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
2H3  SMILES            ACDLabs               12.01  "OC1C(O)C(O)C(O)C(O)C1O"  
2H3  InChI             InChI                 1.03   "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-"  
2H3  InChIKey          InChI                 1.03   CDAISMWEOUEBRE-CDRYSYESSA-N  
2H3  SMILES_CANONICAL  CACTVS                3.385  "O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O"  
2H3  SMILES            CACTVS                3.385  "O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O"  
2H3  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "C1(C(C(C(C(C1O)O)O)O)O)O"  
2H3  SMILES            "OpenEye OEToolkits"  1.7.6  "C1(C(C(C(C(C1O)O)O)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
2H3  "SYSTEMATIC NAME"  ACDLabs               12.01  "(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol"  
2H3  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "cyclohexane-1,2,3,4,5,6-hexol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
2H3  "Create component"  2013-10-18  RCSB  
2H3  "Initial release"   2015-04-15  RCSB  
2H3  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     2H3
_pdbx_chem_comp_synonyms.name        scyllo-inositol
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
