data_44H
#

_chem_comp.id                                   44H
_chem_comp.name                                 D-Mannitol-1-phosphate
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H15 O9 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        1-O-phosphono-D-mannitol
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2015-02-11
_chem_comp.pdbx_modified_date                   2022-04-22
_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                       262.152
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    44H
_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       4S2C
_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
44H  O3P  O3P  O  0  1  N  N  N  31.682  14.298  137.946  -4.120  -1.279  -1.078  O3P  44H   1  
44H  P    P    P  0  1  N  N  N  30.665  14.508  136.836  -3.917  -0.106   0.007  P    44H   2  
44H  O1P  O1P  O  0  1  N  N  N  29.216  14.304  137.203  -4.973   1.076  -0.276  O1P  44H   3  
44H  O2P  O2P  O  0  1  N  N  N  30.970  15.765  136.054  -4.136  -0.648   1.366  O2P  44H   4  
44H  O1   O6   O  0  1  N  N  N  31.041  13.308  135.818  -2.419   0.474  -0.105  O1   44H   5  
44H  C1   C6   C  0  1  N  N  N  30.878  11.942  136.192  -1.258  -0.304   0.195  C1   44H   6  
44H  C2   C5   C  0  1  N  N  R  30.848  11.091  134.938  -0.005   0.549  -0.013  C2   44H   7  
44H  O2   O5   O  0  1  N  N  N  32.015  11.352  134.159   0.004   1.621   0.931  O2   44H   8  
44H  C3   C4   C  0  1  N  N  R  30.849   9.593  135.191   1.240  -0.318   0.186  C3   44H   9  
44H  O3   O4   O  0  1  N  N  N  29.796   9.279  136.093   1.231  -1.390  -0.758  O3   44H  10  
44H  C4   C3   C  0  1  N  N  R  30.698   8.863  133.865   2.493   0.535  -0.022  C4   44H  11  
44H  O4   O3   O  0  1  N  N  N  29.310   8.795  133.406   2.435   1.161  -1.305  O4   44H  12  
44H  C5   C2   C  0  1  N  N  R  31.178   7.436  134.010   3.735  -0.357   0.054  C5   44H  13  
44H  C6   C1   C  0  1  N  N  N  32.615   7.037  134.151   4.988   0.496  -0.154  C6   44H  14  
44H  O6   O1   O  0  1  N  N  N  32.898   5.864  133.382   6.138  -0.351  -0.199  O6   44H  15  
44H  O5   O2   O  0  1  N  Y  N  30.207   6.376  134.309   3.793  -0.983   1.337  O5   44H  16  
44H  H1   H1   H  0  1  N  N  N  32.317  15.004  137.932  -3.991  -0.994  -1.993  H1   44H  17  
44H  H2   H2   H  0  1  N  N  N  28.700  15.029  136.871  -5.897   0.797  -0.226  H2   44H  18  
44H  H3   H3   H  0  1  N  N  N  29.934  11.820  136.744  -1.303  -0.637   1.232  H3   44H  19  
44H  H4   H4   H  0  1  N  N  N  31.719  11.631  136.830  -1.222  -1.171  -0.464  H4   44H  20  
44H  H5   H5   H  0  1  N  N  N  29.948  11.348  134.360  -0.006   0.955  -1.025  H5   44H  21  
44H  H6   H6   H  0  1  N  N  N  32.068  12.281  133.968   0.006   1.332   1.854  H6   44H  22  
44H  H7   H7   H  0  1  N  N  N  31.816   9.314  135.635   1.241  -0.724   1.198  H7   44H  23  
44H  H8   H8   H  0  1  N  N  N  29.924   9.752  136.907   1.229  -1.102  -1.681  H8   44H  24  
44H  H9   H9   H  0  1  N  N  N  31.313   9.371  133.108   2.546   1.299   0.753  H9   44H  25  
44H  H10  H10  H  0  1  N  N  N  28.967   9.675  133.301   2.386   0.540  -2.044  H10  44H  26  
44H  H11  H11  H  0  1  N  N  N  31.159   7.246  132.927   3.682  -1.121  -0.721  H11  44H  27  
44H  H12  H12  H  0  1  N  N  N  32.830   6.833  135.210   4.903   1.043  -1.093  H12  44H  28  
44H  H13  H13  H  0  1  N  N  N  33.253   7.861  133.799   5.089   1.202   0.670  H13  44H  29  
44H  H14  H14  H  0  1  N  N  N  33.813   5.630  133.486   6.971   0.123  -0.329  H14  44H  30  
44H  H15  H15  H  0  1  N  N  N  30.657   5.542  134.369   3.842  -0.362   2.077  H15  44H  31  
#   #
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
44H  O6   C6   SING  N  N   1  
44H  O4   C4   SING  N  N   2  
44H  C4   C5   SING  N  N   3  
44H  C4   C3   SING  N  N   4  
44H  C5   C6   SING  N  N   5  
44H  O2   C2   SING  N  N   6  
44H  C2   C3   SING  N  N   7  
44H  C2   C1   SING  N  N   8  
44H  C3   O3   SING  N  N   9  
44H  O1   C1   SING  N  N  10  
44H  O1   P    SING  N  N  11  
44H  O2P  P    DOUB  N  N  12  
44H  P    O1P  SING  N  N  13  
44H  P    O3P  SING  N  N  14  
44H  C5   O5   SING  N  N  15  
44H  O3P  H1   SING  N  N  16  
44H  O1P  H2   SING  N  N  17  
44H  C1   H3   SING  N  N  18  
44H  C1   H4   SING  N  N  19  
44H  C2   H5   SING  N  N  20  
44H  O2   H6   SING  N  N  21  
44H  C3   H7   SING  N  N  22  
44H  O3   H8   SING  N  N  23  
44H  C4   H9   SING  N  N  24  
44H  O4   H10  SING  N  N  25  
44H  C5   H11  SING  N  N  26  
44H  C6   H12  SING  N  N  27  
44H  C6   H13  SING  N  N  28  
44H  O6   H14  SING  N  N  29  
44H  O5   H15  SING  N  N  30  
#   #
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
44H  SMILES            ACDLabs               12.01  "O=P(OCC(O)C(O)C(O)C(O)CO)(O)O"  
44H  InChI             InChI                 1.03   "InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1"  
44H  InChIKey          InChI                 1.03   GACTWZZMVMUKNG-KVTDHHQDSA-N  
44H  SMILES_CANONICAL  CACTVS                3.385  "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O"  
44H  SMILES            CACTVS                3.385  "OC[CH](O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O"  
44H  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C([C@H]([C@H]([C@@H](C(CO)O)O)O)O)OP(=O)(O)O"  
44H  SMILES            "OpenEye OEToolkits"  2.0.7  "C(C(C(C(C(COP(=O)(O)O)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
44H  "SYSTEMATIC NAME"  ACDLabs               12.01  1-O-phosphono-D-mannitol  
44H  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "[(2~{R},3~{R},4~{R})-2,3,4,5,6-pentakis(oxidanyl)hexyl] dihydrogen phosphate"  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     44H
_pdbx_chem_comp_synonyms.name        1-O-phosphono-D-mannitol
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
44H  "Create component"  2015-02-11  RCSB  
44H  "Modify synonyms"   2020-06-05  PDBE  
44H  "Modify name"       2021-05-07  PDBE  
44H  "Initial release"   2022-04-27  RCSB  
##
