data_VH2
#

_chem_comp.id                                   VH2
_chem_comp.name                                 "N-[5-[(4-BROMOPHENYL)METHYL]-4-HYDROXY-1,3-THIAZOL-2-YL]NAPHTHALENE-1-SULFONAMIDE"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H15 Br N2 O3 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "PITSTOP 2"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-11-25
_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                       475.379
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VH2
_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       2XZH
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
VH2  CBA   CBA   C   0  1  Y  N  N  47.797   -5.422  23.601   4.981   0.011   0.101  CBA   VH2   1  
VH2  CAP   CAP   C   0  1  Y  N  N  47.821   -4.185  24.294   5.079  -0.393   1.444  CAP   VH2   2  
VH2  CAG   CAG   C   0  1  Y  N  N  47.872   -2.928  23.653   5.933   0.255   2.281  CAG   VH2   3  
VH2  CAF   CAF   C   0  1  Y  N  N  47.945   -2.955  22.253   6.716   1.316   1.828  CAF   VH2   4  
VH2  CAN   CAN   C   0  1  Y  N  N  47.960   -4.161  21.546   6.647   1.735   0.535  CAN   VH2   5  
VH2  CAZ   CAZ   C   0  1  Y  N  N  47.844   -5.403  22.182   5.777   1.089  -0.360  CAZ   VH2   6  
VH2  CAO   CAO   C   0  1  Y  N  N  47.852   -6.598  21.461   5.679   1.493  -1.702  CAO   VH2   7  
VH2  CAH   CAH   C   0  1  Y  N  N  47.781   -7.835  22.111   4.824   0.844  -2.540  CAH   VH2   8  
VH2  CAK   CAK   C   0  1  Y  N  N  47.698   -7.874  23.500   4.042  -0.216  -2.086  CAK   VH2   9  
VH2  CAW   CAW   C   0  1  Y  N  N  47.700   -6.690  24.236   4.114  -0.638  -0.794  CAW   VH2  10  
VH2  SBB   SBB   S   0  1  N  N  N  47.648   -6.891  25.969   3.119  -1.985  -0.246  SBB   VH2  11  
VH2  OAB   OAB   O   0  1  N  N  N  46.674   -5.909  26.457   2.316  -2.368  -1.354  OAB   VH2  12  
VH2  OAC   OAC   O   0  1  N  N  N  47.259   -8.314  26.337   3.993  -2.881   0.428  OAC   VH2  13  
VH2  NAR   NAR   N   0  1  N  N  N  49.130   -6.524  26.569   2.082  -1.393   0.901  NAR   VH2  14  
VH2  CAV   CAV   C   0  1  Y  N  N  50.119   -7.344  26.544   1.121  -0.458   0.549  CAV   VH2  15  
VH2  SAS   SAS   S   0  1  Y  N  N  50.042   -9.024  26.138   0.070   0.325   1.647  SAS   VH2  16  
VH2  NAQ   NAQ   N   0  1  Y  N  N  51.363   -6.960  26.839   0.893  -0.045  -0.660  NAQ   VH2  17  
VH2  CAX   CAX   C   0  1  Y  N  N  52.266   -7.931  26.743  -0.064   0.855  -0.814  CAX   VH2  18  
VH2  OAA   OAA   O   0  1  N  N  N  53.464   -7.707  26.969  -0.403   1.369  -2.028  OAA   VH2  19  
VH2  CAY   CAY   C   0  1  Y  N  N  51.775   -9.186  26.357  -0.670   1.218   0.321  CAY   VH2  20  
VH2  CAE   CAE   C   0  1  N  N  N  52.618  -10.319  26.230  -1.788   2.221   0.445  CAE   VH2  21  
VH2  CAU   CAU   C   0  1  Y  N  N  52.175  -11.599  25.924  -3.113   1.515   0.316  CAU   VH2  22  
VH2  CAL   CAL   C   0  1  Y  N  N  52.974  -12.473  25.200  -3.743   1.019   1.442  CAL   VH2  23  
VH2  CAI   CAI   C   0  1  Y  N  N  52.536  -13.776  24.913  -4.959   0.370   1.325  CAI   VH2  24  
VH2  CAT   CAT   C   0  1  Y  N  N  51.255  -14.121  25.349  -5.544   0.218   0.081  CAT   VH2  25  
VH2  BR    BR    BR  0  0  N  N  N  50.685  -15.904  24.882  -7.206  -0.668  -0.080  BR    VH2  26  
VH2  CAJ   CAJ   C   0  1  Y  N  N  50.491  -13.284  26.084  -4.912   0.714  -1.046  CAJ   VH2  27  
VH2  CAM   CAM   C   0  1  Y  N  N  50.924  -12.008  26.365  -3.700   1.367  -0.927  CAM   VH2  28  
VH2  HAP   HAP   H   0  1  N  N  N  47.799   -4.206  25.374   4.478  -1.213   1.809  HAP   VH2  29  
VH2  HAG   HAG   H   0  1  N  N  N  47.856   -2.001  24.208   6.006  -0.056   3.313  HAG   VH2  30  
VH2  HAF   HAF   H   0  1  N  N  N  47.991   -2.023  21.709   7.386   1.813   2.513  HAF   VH2  31  
VH2  HAN   HAN   H   0  1  N  N  N  48.065   -4.134  20.471   7.259   2.558   0.198  HAN   VH2  32  
VH2  HAO   HAO   H   0  1  N  N  N  47.914   -6.567  20.383   6.279   2.313  -2.068  HAO   VH2  33  
VH2  HAH   HAH   H   0  1  N  N  N  47.791   -8.752  21.540   4.751   1.157  -3.571  HAH   VH2  34  
VH2  HAK   HAK   H   0  1  N  N  N  47.632   -8.824  24.009   3.371  -0.713  -2.772  HAK   VH2  35  
VH2  HAR   HAR   H   0  1  N  N  N  49.435   -5.729  26.044   2.146  -1.701   1.819  HAR   VH2  36  
VH2  HAA   HAA   H   0  1  N  N  N  53.936   -7.650  26.147  -1.033   0.828  -2.522  HAA   VH2  37  
VH2  HAE1  HAE1  H   0  0  N  N  N  53.312  -10.061  25.417  -1.730   2.711   1.416  HAE1  VH2  38  
VH2  HAE2  HAE2  H   0  0  N  N  N  52.955  -10.452  27.269  -1.696   2.967  -0.345  HAE2  VH2  39  
VH2  HAL   HAL   H   0  1  N  N  N  53.944  -12.147  24.853  -3.286   1.137   2.413  HAL   VH2  40  
VH2  HAM   HAM   H   0  1  N  N  N  50.296  -11.331  26.924  -3.209   1.759  -1.805  HAM   VH2  41  
VH2  HAI   HAI   H   0  1  N  N  N  53.160  -14.478  24.380  -5.451  -0.017   2.204  HAI   VH2  42  
VH2  HAJ   HAJ   H   0  1  N  N  N  49.533  -13.618  26.454  -5.369   0.595  -2.017  HAJ   VH2  43  
#   #
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
VH2  CBA  CAP   SING  Y  N   1  
VH2  CBA  CAZ   DOUB  Y  N   2  
VH2  CBA  CAW   SING  Y  N   3  
VH2  CAP  CAG   DOUB  Y  N   4  
VH2  CAG  CAF   SING  Y  N   5  
VH2  CAF  CAN   DOUB  Y  N   6  
VH2  CAN  CAZ   SING  Y  N   7  
VH2  CAZ  CAO   SING  Y  N   8  
VH2  CAO  CAH   DOUB  Y  N   9  
VH2  CAH  CAK   SING  Y  N  10  
VH2  CAK  CAW   DOUB  Y  N  11  
VH2  CAW  SBB   SING  N  N  12  
VH2  SBB  OAB   DOUB  N  N  13  
VH2  SBB  OAC   DOUB  N  N  14  
VH2  SBB  NAR   SING  N  N  15  
VH2  NAR  CAV   SING  N  N  16  
VH2  CAV  SAS   SING  Y  N  17  
VH2  CAV  NAQ   DOUB  Y  N  18  
VH2  SAS  CAY   SING  Y  N  19  
VH2  NAQ  CAX   SING  Y  N  20  
VH2  CAX  OAA   SING  N  N  21  
VH2  CAX  CAY   DOUB  Y  N  22  
VH2  CAY  CAE   SING  N  N  23  
VH2  CAE  CAU   SING  N  N  24  
VH2  CAU  CAL   SING  Y  N  25  
VH2  CAU  CAM   DOUB  Y  N  26  
VH2  CAL  CAI   DOUB  Y  N  27  
VH2  CAI  CAT   SING  Y  N  28  
VH2  CAT  BR    SING  N  N  29  
VH2  CAT  CAJ   DOUB  Y  N  30  
VH2  CAJ  CAM   SING  Y  N  31  
VH2  CAP  HAP   SING  N  N  32  
VH2  CAG  HAG   SING  N  N  33  
VH2  CAF  HAF   SING  N  N  34  
VH2  CAN  HAN   SING  N  N  35  
VH2  CAO  HAO   SING  N  N  36  
VH2  CAH  HAH   SING  N  N  37  
VH2  CAK  HAK   SING  N  N  38  
VH2  NAR  HAR   SING  N  N  39  
VH2  OAA  HAA   SING  N  N  40  
VH2  CAE  HAE1  SING  N  N  41  
VH2  CAE  HAE2  SING  N  N  42  
VH2  CAL  HAL   SING  N  N  43  
VH2  CAM  HAM   SING  N  N  44  
VH2  CAI  HAI   SING  N  N  45  
VH2  CAJ  HAJ   SING  N  N  46  
#   #
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
VH2  SMILES_CANONICAL  CACTVS                3.352  "Oc1nc(N[S](=O)(=O)c2cccc3ccccc23)sc1Cc4ccc(Br)cc4"  
VH2  SMILES            CACTVS                3.352  "Oc1nc(N[S](=O)(=O)c2cccc3ccccc23)sc1Cc4ccc(Br)cc4"  
VH2  SMILES_CANONICAL  "OpenEye OEToolkits"  1.6.1  "c1ccc2c(c1)cccc2S(=O)(=O)Nc3nc(c(s3)Cc4ccc(cc4)Br)O"  
VH2  SMILES            "OpenEye OEToolkits"  1.6.1  "c1ccc2c(c1)cccc2S(=O)(=O)Nc3nc(c(s3)Cc4ccc(cc4)Br)O"  
VH2  InChI             InChI                 1.03   "InChI=1S/C20H15BrN2O3S2/c21-15-10-8-13(9-11-15)12-17-19(24)22-20(27-17)23-28(25,26)18-7-3-5-14-4-1-2-6-16(14)18/h1-11,24H,12H2,(H,22,23)"  
VH2  InChIKey          InChI                 1.03   ULFLIVGUMGQSSF-UHFFFAOYSA-N  
#
_pdbx_chem_comp_identifier.comp_id          VH2
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  1.6.1
_pdbx_chem_comp_identifier.identifier       "N-[5-[(4-bromophenyl)methyl]-4-hydroxy-1,3-thiazol-2-yl]naphthalene-1-sulfonamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
VH2  "Create component"      2010-11-25  EBI   
VH2  "Modify aromatic_flag"  2011-06-04  RCSB  
VH2  "Modify descriptor"     2011-06-04  RCSB  
VH2  "Modify synonyms"       2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     VH2
_pdbx_chem_comp_synonyms.name        "PITSTOP 2"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
