data_OHL
#

_chem_comp.id                                   OHL
_chem_comp.name                                 "N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-N~2~-(pyridin-4-ylmethyl)glycinamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H17 N3 O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "N-Hydroxy-2-(4-methoxy-N-(pyridine-3-ylmethyl)phenylsulfonamido)acetamide"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-08-20
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       351.378
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OHL
_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       3OHL
_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
OHL  C     C     C  0  1  N  N  N  -10.810   9.668   7.618   0.004  -2.488   0.072  C     OHL   1  
OHL  N     N     N  0  1  N  N  N   -9.627  10.006   9.799  -1.003  -0.295  -0.180  N     OHL   2  
OHL  O     O     O  0  1  N  N  N   -9.789   9.582   6.936   0.793  -1.931   0.806  O     OHL   3  
OHL  CA    CA    C  0  1  N  N  N  -10.790   9.367   9.131  -1.099  -1.700  -0.585  CA    OHL   4  
OHL  CAA   CAA   C  0  1  N  N  N   -8.463  16.949   7.083   5.781   1.735   1.639  CAA   OHL   5  
OHL  OAC   OAC   O  0  1  N  N  N  -11.512  11.564  10.629  -0.207   0.249  -2.452  OAC   OHL   6  
OHL  OAD   OAD   O  0  1  N  N  N   -9.299  11.824  11.626  -0.721   2.072  -0.821  OAD   OHL   7  
OHL  OAE   OAE   O  0  1  N  N  N  -12.074  10.301   5.783   1.155  -4.552   0.457  OAE   OHL   8  
OHL  CAF   CAF   C  0  1  Y  N  N   -7.614   5.741  11.294  -4.806   1.996   0.221  CAF   OHL   9  
OHL  CAG   CAG   C  0  1  Y  N  N   -7.765   6.193   9.029  -5.370  -0.176   0.742  CAG   OHL  10  
OHL  CAH   CAH   C  0  1  Y  N  N   -8.165   6.979  11.617  -3.466   1.743   0.446  CAH   OHL  11  
OHL  CAI   CAI   C  0  1  Y  N  N   -8.321   7.448   9.277  -4.048  -0.506   0.973  CAI   OHL  12  
OHL  CAJ   CAJ   C  0  1  Y  N  N   -7.965  14.106   8.101   3.711  -0.072  -0.785  CAJ   OHL  13  
OHL  CAK   CAK   C  0  1  Y  N  N  -10.289  14.340   7.509   3.215   1.672   0.790  CAK   OHL  14  
OHL  CAL   CAL   C  0  1  Y  N  N   -8.297  13.122   9.027   2.391  -0.075  -1.192  CAL   OHL  15  
OHL  CAM   CAM   C  0  1  Y  N  N  -10.625  13.353   8.434   1.899   1.672   0.371  CAM   OHL  16  
OHL  CAO   CAO   C  0  1  N  N  N   -9.136   9.218  10.956  -1.621   0.151   1.071  CAO   OHL  17  
OHL  NAP   NAP   N  0  1  Y  N  N   -7.432   5.388  10.028  -5.707   1.045   0.373  NAP   OHL  18  
OHL  NAQ   NAQ   N  0  1  N  N  N  -11.991  10.022   7.113   0.118  -3.811  -0.160  NAQ   OHL  19  
OHL  OAR   OAR   O  0  1  N  N  N   -8.628  15.683   6.437   5.424   0.808   0.612  OAR   OHL  20  
OHL  CAT   CAT   C  0  1  Y  N  N   -8.527   7.851  10.594  -3.074   0.470   0.829  CAT   OHL  21  
OHL  CAU   CAU   C  0  1  Y  N  N   -8.958  14.720   7.342   4.127   0.803   0.209  CAU   OHL  22  
OHL  CAV   CAV   C  0  1  Y  N  N   -9.626  12.741   9.189   1.486   0.796  -0.615  CAV   OHL  23  
OHL  SAX   SAX   S  0  1  N  N  N  -10.037  11.513  10.357  -0.197   0.789  -1.138  SAX   OHL  24  
OHL  HA    HA    H  0  1  N  N  N  -11.715   9.756   9.582  -1.003  -1.773  -1.668  HA    OHL  25  
OHL  HAA   HAA   H  0  1  N  N  N  -10.727   8.278   9.275  -2.065  -2.101  -0.277  HAA   OHL  26  
OHL  HAAA  HAAA  H  0  0  N  N  N   -8.197  17.711   6.335   5.197   1.526   2.535  HAAA  OHL  27  
OHL  HAAB  HAAB  H  0  0  N  N  N   -9.403  17.233   7.578   6.843   1.635   1.866  HAAB  OHL  28  
OHL  HAAC  HAAC  H  0  0  N  N  N   -7.661  16.876   7.833   5.576   2.750   1.299  HAAC  OHL  29  
OHL  HAF   HAF   H  0  1  N  N  N   -7.332   5.060  12.084  -5.120   2.985  -0.077  HAF   OHL  30  
OHL  HAG   HAG   H  0  1  N  N  N   -7.604   5.873   8.010  -6.135  -0.930   0.851  HAG   OHL  31  
OHL  HAH   HAH   H  0  1  N  N  N   -8.310   7.259  12.650  -2.734   2.528   0.324  HAH   OHL  32  
OHL  HAI   HAI   H  0  1  N  N  N   -8.588   8.099   8.458  -3.779  -1.507   1.275  HAI   OHL  33  
OHL  HAJ   HAJ   H  0  1  N  N  N   -6.933  14.395   7.970   4.418  -0.753  -1.236  HAJ   OHL  34  
OHL  HAK   HAK   H  0  1  N  N  N  -11.062  14.812   6.920   3.537   2.357   1.561  HAK   OHL  35  
OHL  HAL   HAL   H  0  1  N  N  N   -7.524  12.654   9.619   2.066  -0.759  -1.963  HAL   OHL  36  
OHL  HAM   HAM   H  0  1  N  N  N  -11.657  13.063   8.565   1.192   2.358   0.814  HAM   OHL  37  
OHL  HAO   HAO   H  0  1  N  N  N   -8.356   9.810  11.458  -1.542  -0.640   1.817  HAO   OHL  38  
OHL  HAOA  HAOA  H  0  0  N  N  N   -9.990   9.038  11.625  -1.108   1.043   1.432  HAOA  OHL  39  
OHL  H16   H16   H  0  1  N  N  N  -11.219  10.195   5.383   1.155  -5.492   0.230  H16   OHL  40  
OHL  H17   H17   H  0  1  N  N  N  -12.799  10.082   7.699  -0.511  -4.255  -0.750  H17   OHL  41  
#   #
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
OHL  C    CA    SING  N  N   1  
OHL  N    SAX   SING  N  N   2  
OHL  N    CAO   SING  N  N   3  
OHL  O    C     DOUB  N  N   4  
OHL  CA   N     SING  N  N   5  
OHL  CA   HA    SING  N  N   6  
OHL  CA   HAA   SING  N  N   7  
OHL  CAA  HAAA  SING  N  N   8  
OHL  CAA  HAAB  SING  N  N   9  
OHL  CAA  HAAC  SING  N  N  10  
OHL  OAE  NAQ   SING  N  N  11  
OHL  CAF  CAH   SING  Y  N  12  
OHL  CAF  HAF   SING  N  N  13  
OHL  CAG  CAI   DOUB  Y  N  14  
OHL  CAG  NAP   SING  Y  N  15  
OHL  CAG  HAG   SING  N  N  16  
OHL  CAH  HAH   SING  N  N  17  
OHL  CAI  CAT   SING  Y  N  18  
OHL  CAI  HAI   SING  N  N  19  
OHL  CAJ  CAL   SING  Y  N  20  
OHL  CAJ  HAJ   SING  N  N  21  
OHL  CAK  CAM   DOUB  Y  N  22  
OHL  CAK  HAK   SING  N  N  23  
OHL  CAL  CAV   DOUB  Y  N  24  
OHL  CAL  HAL   SING  N  N  25  
OHL  CAM  CAV   SING  Y  N  26  
OHL  CAM  HAM   SING  N  N  27  
OHL  CAO  HAO   SING  N  N  28  
OHL  CAO  HAOA  SING  N  N  29  
OHL  NAP  CAF   DOUB  Y  N  30  
OHL  NAQ  C     SING  N  N  31  
OHL  OAR  CAA   SING  N  N  32  
OHL  OAR  CAU   SING  N  N  33  
OHL  CAT  CAH   DOUB  Y  N  34  
OHL  CAT  CAO   SING  N  N  35  
OHL  CAU  CAJ   DOUB  Y  N  36  
OHL  CAU  CAK   SING  Y  N  37  
OHL  CAV  SAX   SING  N  N  38  
OHL  SAX  OAC   DOUB  N  N  39  
OHL  SAX  OAD   DOUB  N  N  40  
OHL  OAE  H16   SING  N  N  41  
OHL  NAQ  H17   SING  N  N  42  
#   #
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
OHL  SMILES            ACDLabs               12.01  "O=S(=O)(N(Cc1ccncc1)CC(=O)NO)c2ccc(OC)cc2"  
OHL  InChI             InChI                 1.03   "InChI=1S/C15H17N3O5S/c1-23-13-2-4-14(5-3-13)24(21,22)18(11-15(19)17-20)10-12-6-8-16-9-7-12/h2-9,20H,10-11H2,1H3,(H,17,19)"  
OHL  InChIKey          InChI                 1.03   BWTYNJYIHZVAOW-UHFFFAOYSA-N  
OHL  SMILES_CANONICAL  CACTVS                3.370  "COc1ccc(cc1)[S](=O)(=O)N(CC(=O)NO)Cc2ccncc2"  
OHL  SMILES            CACTVS                3.370  "COc1ccc(cc1)[S](=O)(=O)N(CC(=O)NO)Cc2ccncc2"  
OHL  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.2  "COc1ccc(cc1)S(=O)(=O)[N@@](Cc2ccncc2)CC(=O)NO"  
OHL  SMILES            "OpenEye OEToolkits"  1.7.2  "COc1ccc(cc1)S(=O)(=O)N(Cc2ccncc2)CC(=O)NO"  
#   #
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
OHL  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-N~2~-(pyridin-4-ylmethyl)glycinamide"  
OHL  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.2  "2-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]-N-oxidanyl-ethanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
OHL  "Create component"    2010-08-20  RCSB  
OHL  "Other modification"  2011-06-22  RCSB  
OHL  "Modify synonyms"     2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     OHL
_pdbx_chem_comp_synonyms.name        "N-Hydroxy-2-(4-methoxy-N-(pyridine-3-ylmethyl)phenylsulfonamido)acetamide"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
