data_OGN
#

_chem_comp.id                                   OGN
_chem_comp.name                                 "[(Z)-[(3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-ylidene]amino] N-phenylcarbamate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H19 N3 O7"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        Gal-PUGNAc
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-09-22
_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                       353.327
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OGN
_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       3SUU
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
OGN  CAA   CAA   C  0  1  N  N  N  36.191  18.589  -16.095  -1.457   0.067   0.182  CAA   OGN   1  
OGN  CAB   CAB   C  0  1  N  N  R  35.229  17.983  -17.150  -2.538  -0.989   0.103  CAB   OGN   2  
OGN  CAC   CAC   C  0  1  N  N  R  34.403  16.824  -16.556  -3.631  -0.488  -0.849  CAC   OGN   3  
OGN  CAD   CAD   C  0  1  N  N  R  34.971  16.329  -15.218  -4.067   0.914  -0.410  CAD   OGN   4  
OGN  CAE   CAE   C  0  1  N  N  R  34.953  17.498  -14.221  -2.862   1.857  -0.454  CAE   OGN   5  
OGN  CAF   CAF   C  0  1  N  N  N  35.456  17.066  -12.849  -3.286   3.249   0.020  CAF   OGN   6  
OGN  CAG   CAG   C  0  1  N  N  N  33.433  19.692  -17.176  -1.373  -3.103   0.433  CAG   OGN   7  
OGN  CAH   CAH   C  0  1  N  N  N  32.505  20.500  -18.073  -0.790  -4.389  -0.095  CAH   OGN   8  
OGN  NAI   NAI   N  0  1  N  N  N  34.291  18.907  -17.823  -1.971  -2.239  -0.410  NAI   OGN   9  
OGN  OAJ   OAJ   O  0  1  N  N  N  34.387  15.761  -17.501  -4.751  -1.374  -0.800  OAJ   OGN  10  
OGN  OAK   OAK   O  0  1  N  N  N  36.312  15.852  -15.418  -4.581   0.858   0.922  OAK   OGN  11  
OGN  OAL   OAL   O  0  1  N  N  N  35.763  18.619  -14.696  -1.835   1.352   0.407  OAL   OGN  12  
OGN  OAM   OAM   O  0  1  N  N  N  35.264  18.142  -11.930  -2.193   4.157  -0.131  OAM   OGN  13  
OGN  OAN   OAN   O  0  1  N  N  N  33.370  19.772  -15.956  -1.303  -2.847   1.616  OAN   OGN  14  
OGN  NAO   NAO   N  0  1  N  N  N  39.831  20.574  -14.592   2.917   1.132   0.024  NAO   OGN  15  
OGN  CAP   CAP   C  0  1  N  N  N  38.870  20.741  -15.503   1.921   0.226  -0.038  CAP   OGN  16  
OGN  OAQ   OAQ   O  0  1  N  N  N  37.834  19.901  -15.313   0.643   0.619   0.113  OAQ   OGN  17  
OGN  OAR   OAR   O  0  1  N  N  N  38.886  21.565  -16.417   2.178  -0.946  -0.232  OAR   OGN  18  
OGN  CAS   CAS   C  0  1  Y  N  N  40.979  21.243  -14.441   4.250   0.712  -0.036  CAS   OGN  19  
OGN  CAT   CAT   C  0  1  Y  N  N  41.995  20.635  -13.702   4.604  -0.370  -0.831  CAT   OGN  20  
OGN  CAU   CAU   C  0  1  Y  N  N  43.199  21.302  -13.484   5.921  -0.781  -0.888  CAU   OGN  21  
OGN  CAV   CAV   C  0  1  Y  N  N  43.371  22.582  -14.009   6.887  -0.118  -0.155  CAV   OGN  22  
OGN  CAW   CAW   C  0  1  Y  N  N  42.359  23.202  -14.738   6.538   0.960   0.638  CAW   OGN  23  
OGN  CAX   CAX   C  0  1  Y  N  N  41.153  22.532  -14.948   5.224   1.380   0.696  CAX   OGN  24  
OGN  NAY   NAY   N  0  1  N  N  N  36.911  19.802  -16.433  -0.213  -0.246   0.046  NAY   OGN  25  
OGN  HAB   HAB   H  0  1  N  N  N  35.930  17.646  -17.928  -2.961  -1.156   1.094  HAB   OGN  26  
OGN  HAC   HAC   H  0  1  N  N  N  33.384  17.186  -16.353  -3.240  -0.447  -1.865  HAC   OGN  27  
OGN  HAD   HAD   H  0  1  N  N  N  34.364  15.502  -14.820  -4.841   1.281  -1.084  HAD   OGN  28  
OGN  HAE   HAE   H  0  1  N  N  N  33.906  17.823  -14.135  -2.485   1.919  -1.474  HAE   OGN  29  
OGN  HAF   HAF   H  0  1  N  N  N  34.895  16.183  -12.509  -4.130   3.595  -0.578  HAF   OGN  30  
OGN  HAFA  HAFA  H  0  0  N  N  N  36.525  16.815  -12.908  -3.578   3.203   1.069  HAFA  OGN  31  
OGN  HAH   HAH   H  0  1  N  N  N  31.833  21.110  -17.452  -0.019  -4.163  -0.831  HAH   OGN  32  
OGN  HAHA  HAHA  H  0  0  N  N  N  33.103  21.158  -18.721  -0.352  -4.954   0.728  HAHA  OGN  33  
OGN  HAHB  HAHB  H  0  0  N  N  N  31.909  19.816  -18.695  -1.577  -4.980  -0.562  HAHB  OGN  34  
OGN  HNAI  HNAI  H  0  0  N  N  N  34.302  18.944  -18.822  -2.027  -2.444  -1.356  HNAI  OGN  35  
OGN  HOAJ  HOAJ  H  0  0  N  N  N  33.882  15.035  -17.153  -5.482  -1.117  -1.380  HOAJ  OGN  36  
OGN  HOAK  HOAK  H  0  0  N  N  N  36.666  15.545  -14.592  -4.876   1.712   1.266  HOAK  OGN  37  
OGN  HOAM  HOAM  H  0  0  N  N  N  35.574  17.884  -11.070  -2.390   5.061   0.150  HOAM  OGN  38  
OGN  HNAO  HNAO  H  0  0  N  N  N  39.669  19.844  -13.927   2.709   2.076   0.112  HNAO  OGN  39  
OGN  HAT   HAT   H  0  1  N  N  N  41.848  19.644  -13.298   3.850  -0.889  -1.404  HAT   OGN  40  
OGN  HAU   HAU   H  0  1  N  N  N  43.989  20.833  -12.916   6.197  -1.623  -1.507  HAU   OGN  41  
OGN  HAV   HAV   H  0  1  N  N  N  44.304  23.101  -13.848   7.916  -0.442  -0.201  HAV   OGN  42  
OGN  HAW   HAW   H  0  1  N  N  N  42.507  24.194  -15.138   7.295   1.476   1.210  HAW   OGN  43  
OGN  HAX   HAX   H  0  1  N  N  N  40.357  23.009  -15.501   4.953   2.224   1.312  HAX   OGN  44  
#   #
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
OGN  CAA  CAB   SING  N  N   1  
OGN  CAA  OAL   SING  N  N   2  
OGN  CAA  NAY   DOUB  N  Z   3  
OGN  CAB  CAC   SING  N  N   4  
OGN  CAB  NAI   SING  N  N   5  
OGN  CAC  CAD   SING  N  N   6  
OGN  CAC  OAJ   SING  N  N   7  
OGN  CAD  CAE   SING  N  N   8  
OGN  CAD  OAK   SING  N  N   9  
OGN  CAE  CAF   SING  N  N  10  
OGN  CAE  OAL   SING  N  N  11  
OGN  CAF  OAM   SING  N  N  12  
OGN  CAG  CAH   SING  N  N  13  
OGN  CAG  NAI   SING  N  N  14  
OGN  CAG  OAN   DOUB  N  N  15  
OGN  NAO  CAP   SING  N  N  16  
OGN  NAO  CAS   SING  N  N  17  
OGN  CAP  OAQ   SING  N  N  18  
OGN  CAP  OAR   DOUB  N  N  19  
OGN  OAQ  NAY   SING  N  N  20  
OGN  CAS  CAT   DOUB  Y  N  21  
OGN  CAS  CAX   SING  Y  N  22  
OGN  CAT  CAU   SING  Y  N  23  
OGN  CAU  CAV   DOUB  Y  N  24  
OGN  CAV  CAW   SING  Y  N  25  
OGN  CAW  CAX   DOUB  Y  N  26  
OGN  CAB  HAB   SING  N  N  27  
OGN  CAC  HAC   SING  N  N  28  
OGN  CAD  HAD   SING  N  N  29  
OGN  CAE  HAE   SING  N  N  30  
OGN  CAF  HAF   SING  N  N  31  
OGN  CAF  HAFA  SING  N  N  32  
OGN  CAH  HAH   SING  N  N  33  
OGN  CAH  HAHA  SING  N  N  34  
OGN  CAH  HAHB  SING  N  N  35  
OGN  NAI  HNAI  SING  N  N  36  
OGN  OAJ  HOAJ  SING  N  N  37  
OGN  OAK  HOAK  SING  N  N  38  
OGN  OAM  HOAM  SING  N  N  39  
OGN  NAO  HNAO  SING  N  N  40  
OGN  CAT  HAT   SING  N  N  41  
OGN  CAU  HAU   SING  N  N  42  
OGN  CAV  HAV   SING  N  N  43  
OGN  CAW  HAW   SING  N  N  44  
OGN  CAX  HAX   SING  N  N  45  
#   #
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
OGN  SMILES            ACDLabs               12.01  "O=C(O\N=C1/OC(CO)C(O)C(O)C1NC(=O)C)Nc2ccccc2"  
OGN  InChI             InChI                 1.03   "InChI=1S/C15H19N3O7/c1-8(20)16-11-13(22)12(21)10(7-19)24-14(11)18-25-15(23)17-9-5-3-2-4-6-9/h2-6,10-13,19,21-22H,7H2,1H3,(H,16,20)(H,17,23)/b18-14-/t10-,11-,12+,13-/m1/s1"  
OGN  InChIKey          InChI                 1.03   PBLNJFVQMUMOJY-UYZOWNTJSA-N  
OGN  SMILES_CANONICAL  CACTVS                3.370  "CC(=O)N[C@@H]\1[C@@H](O)[C@@H](O)[C@@H](CO)OC\1=N\OC(=O)Nc2ccccc2"  
OGN  SMILES            CACTVS                3.370  "CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=NOC(=O)Nc2ccccc2"  
OGN  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.2  "CC(=O)N[C@@H]\1[C@H]([C@H]([C@H](O/C1=N\OC(=O)Nc2ccccc2)CO)O)O"  
OGN  SMILES            "OpenEye OEToolkits"  1.7.2  "CC(=O)NC1C(C(C(OC1=NOC(=O)Nc2ccccc2)CO)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
OGN  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[(2Z,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(phenylcarbamoyl)oxy]imino}tetrahydro-2H-pyran-3-yl]acetamide (non-preferred name)"  
OGN  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.2  "[(Z)-[(3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-ylidene]amino] N-phenylcarbamate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
OGN  "Create component"  2011-09-21  PDBJ  
OGN  "Modify synonyms"   2011-10-14  PDBJ  
OGN  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     OGN
_pdbx_chem_comp_synonyms.name        Gal-PUGNAc
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
