data_HLA
#

_chem_comp.id                                   HLA
_chem_comp.name                                 "1,5-anhydro-4,6-O-[(1R)-1-carboxyethylidene]-D-galactitol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H14 O7"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-07-10
_chem_comp.pdbx_modified_date                   2019-07-12
_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                       234.203
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HLA
_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       6E0W
_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
HLA  C4   C1   C  0  1  N  N  R  -28.775  54.424  -37.198  -0.357   0.334  -0.615  C4   HLA   1  
HLA  C5   C2   C  0  1  N  N  R  -29.808  53.550  -37.932  -0.418  -1.153  -0.979  C5   HLA   2  
HLA  C6   C3   C  0  1  N  N  N  -30.699  52.902  -36.869   1.001  -1.732  -0.909  C6   HLA   3  
HLA  C3   C4   C  0  1  N  N  R  -28.030  55.326  -38.203  -1.773   0.908  -0.561  C3   HLA   4  
HLA  C1   C5   C  0  1  N  N  N  -29.896  55.108  -39.805  -2.596  -1.377   0.007  C1   HLA   5  
HLA  C2   C6   C  0  1  N  N  S  -29.038  56.113  -39.033  -2.611   0.094   0.431  C2   HLA   6  
HLA  CAM  C7   C  0  1  N  N  R  -29.808  54.218  -35.092   1.591  -0.072   0.717  CAM  HLA   7  
HLA  CAN  C8   C  0  1  N  N  N  -31.132  54.640  -34.439   2.154   0.097   2.129  CAN  HLA   8  
HLA  CAO  C9   C  0  1  N  N  N  -28.675  54.221  -34.034   2.476   0.649  -0.267  CAO  HLA   9  
HLA  O2   O1   O  0  1  N  N  N  -28.359  56.983  -39.949  -3.955   0.578   0.431  O2   HLA  10  
HLA  O3   O2   O  0  1  N  N  N  -27.129  56.211  -37.512  -1.720   2.270  -0.134  O3   HLA  11  
HLA  O4   O3   O  0  1  N  N  N  -29.488  55.152  -36.178   0.271   0.476   0.661  O4   HLA  12  
HLA  O5   O4   O  0  1  N  N  N  -30.656  54.322  -38.834  -1.246  -1.841  -0.040  O5   HLA  13  
HLA  O6   O5   O  0  1  N  N  N  -29.954  52.863  -35.634   1.546  -1.462   0.386  O6   HLA  14  
HLA  OAP  O6   O  0  1  N  N  N  -28.003  55.273  -33.919   2.005   1.477  -1.010  OAP  HLA  15  
HLA  OAQ  O7   O  0  1  N  N  N  -28.506  53.177  -33.361   3.788   0.370  -0.318  OAQ  HLA  16  
HLA  H1   H1   H  0  1  N  N  N  -28.038  53.759  -36.725   0.223   0.868  -1.367  H1   HLA  17  
HLA  H2   H2   H  0  1  N  N  N  -29.280  52.762  -38.490  -0.812  -1.268  -1.989  H2   HLA  18  
HLA  H3   H3   H  0  1  N  N  N  -31.615  53.497  -36.735   0.965  -2.809  -1.073  H3   HLA  19  
HLA  H4   H4   H  0  1  N  N  N  -30.967  51.881  -37.177   1.624  -1.265  -1.672  H4   HLA  20  
HLA  H5   H5   H  0  1  N  N  N  -27.456  54.678  -38.882  -2.226   0.853  -1.551  H5   HLA  21  
HLA  H6   H6   H  0  1  N  N  N  -30.586  55.643  -40.474  -3.160  -1.969   0.727  H6   HLA  22  
HLA  H7   H7   H  0  1  N  N  N  -29.250  54.444  -40.399  -3.048  -1.476  -0.980  H7   HLA  23  
HLA  H8   H8   H  0  1  N  N  N  -29.684  56.695  -38.359  -2.187   0.190   1.431  H8   HLA  24  
HLA  H9   H9   H  0  1  N  N  N  -31.378  53.944  -33.624   2.190   1.157   2.381  H9   HLA  25  
HLA  H10  H10  H  0  1  N  N  N  -31.033  55.658  -34.034   1.514  -0.424   2.841  H10  HLA  26  
HLA  H11  H11  H  0  1  N  N  N  -31.934  54.621  -35.191   3.160  -0.320   2.172  H11  HLA  27  
HLA  H12  H12  H  0  1  N  N  N  -27.829  57.604  -39.463  -4.544   0.102   1.033  H12  HLA  28  
HLA  H13  H13  H  0  1  N  N  N  -26.511  55.700  -37.002  -2.585   2.699  -0.077  H13  HLA  29  
HLA  H14  H14  H  0  1  N  N  N  -27.790  53.306  -32.750   4.315   0.859  -0.965  H14  HLA  30  
#   #
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
HLA  O2   C2   SING  N  N   1  
HLA  C1   C2   SING  N  N   2  
HLA  C1   O5   SING  N  N   3  
HLA  C2   C3   SING  N  N   4  
HLA  O5   C5   SING  N  N   5  
HLA  C3   O3   SING  N  N   6  
HLA  C3   C4   SING  N  N   7  
HLA  C5   C4   SING  N  N   8  
HLA  C5   C6   SING  N  N   9  
HLA  C4   O4   SING  N  N  10  
HLA  C6   O6   SING  N  N  11  
HLA  O4   CAM  SING  N  N  12  
HLA  O6   CAM  SING  N  N  13  
HLA  CAM  CAN  SING  N  N  14  
HLA  CAM  CAO  SING  N  N  15  
HLA  CAO  OAP  DOUB  N  N  16  
HLA  CAO  OAQ  SING  N  N  17  
HLA  C4   H1   SING  N  N  18  
HLA  C5   H2   SING  N  N  19  
HLA  C6   H3   SING  N  N  20  
HLA  C6   H4   SING  N  N  21  
HLA  C3   H5   SING  N  N  22  
HLA  C1   H6   SING  N  N  23  
HLA  C1   H7   SING  N  N  24  
HLA  C2   H8   SING  N  N  25  
HLA  CAN  H9   SING  N  N  26  
HLA  CAN  H10  SING  N  N  27  
HLA  CAN  H11  SING  N  N  28  
HLA  O2   H12  SING  N  N  29  
HLA  O3   H13  SING  N  N  30  
HLA  OAQ  H14  SING  N  N  31  
#   #
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
HLA  SMILES            ACDLabs               12.01  "C12OC(C)(C(=O)O)OCC1OCC(C2O)O"  
HLA  InChI             InChI                 1.03   "InChI=1S/C9H14O7/c1-9(8(12)13)15-3-5-7(16-9)6(11)4(10)2-14-5/h4-7,10-11H,2-3H2,1H3,(H,12,13)/t4-,5+,6+,7-,9+/m0/s1"  
HLA  InChIKey          InChI                 1.03   GZIKYMYHVAOMHR-SDBNBOCMSA-N  
HLA  SMILES_CANONICAL  CACTVS                3.385  "C[C@]1(OC[C@H]2OC[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O"  
HLA  SMILES            CACTVS                3.385  "C[C]1(OC[CH]2OC[CH](O)[CH](O)[CH]2O1)C(O)=O"  
HLA  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C[C@]1(OC[C@@H]2[C@H](O1)[C@@H]([C@H](CO2)O)O)C(=O)O"  
HLA  SMILES            "OpenEye OEToolkits"  2.0.6  "CC1(OCC2C(O1)C(C(CO2)O)O)C(=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
HLA  "SYSTEMATIC NAME"  ACDLabs               12.01  "1,5-anhydro-4,6-O-[(1R)-1-carboxyethylidene]-D-galactitol"  
HLA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(2~{R},4~{a}~{R},7~{S},8~{R},8~{a}~{R})-2-methyl-7,8-bis(oxidanyl)-4,4~{a},6,7,8,8~{a}-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HLA  "Create component"  2018-07-10  RCSB  
HLA  "Initial release"   2019-07-17  RCSB  
##
