data_H1N
#

_chem_comp.id                                   H1N
_chem_comp.name                                 "N-[2-OXO-3-((E)-PHENYL{[4-(PIPERIDIN-1-YLMETHYL)PHENYL]IMINO}METHYL)-2,6-DIHYDRO-1H-INDOL-5-YL]ETHANESULFONAMIDE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C29 H32 N4 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        HESPERADIN
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2004-12-15
_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                       516.654
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    H1N
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       "OpenEye/OEToolkits V1.4.2"
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       2BFY
_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
H1N  CAJ   CAJ   C  0  1  N  N  N  16.032  -4.509  3.527  -1.858   1.431   0.812  CAJ   H1N   1  
H1N  CAL   CAL   C  0  1  N  N  N  16.308  -5.853  4.205  -0.792   0.801  -0.086  CAL   H1N   2  
H1N  CAW   CAW   C  0  1  N  N  N  14.994  -6.602  4.440   0.187  -0.042   0.723  CAW   H1N   3  
H1N  CAV   CAV   C  0  1  N  N  N  14.235  -6.763  3.122   0.754   0.767   1.884  CAV   H1N   4  
H1N  CAK   CAK   C  0  1  N  N  N  14.008  -5.392  2.477  -0.361   1.397   2.720  CAK   H1N   5  
H1N  NAI   NAI   N  0  1  N  N  N  15.295  -4.713  2.267  -1.245   2.224   1.887  NAI   H1N   6  
H1N  CAH   CAH   C  0  1  N  N  N  15.087  -3.440  1.553  -2.277   2.857   2.708  CAH   H1N   7  
H1N  CAG   CAG   C  0  1  Y  N  N  14.278  -2.426  2.365  -3.149   3.777   1.903  CAG   H1N   8  
H1N  CAS   CAS   C  0  1  Y  N  N  12.952  -2.154  2.037  -2.569   4.659   0.999  CAS   H1N   9  
H1N  CAR   CAR   C  0  1  Y  N  N  12.239  -1.189  2.743  -3.380   5.513   0.252  CAR   H1N  10  
H1N  CAF   CAF   C  0  1  Y  N  N  14.883  -1.734  3.412  -4.529   3.736   2.071  CAF   H1N  11  
H1N  CAE   CAE   C  0  1  Y  N  N  14.169  -0.767  4.112  -5.339   4.590   1.323  CAE   H1N  12  
H1N  CAQ   CAQ   C  0  1  Y  N  N  12.850  -0.481  3.777  -4.765   5.479   0.414  CAQ   H1N  13  
H1N  NAP   NAP   N  0  1  N  N  N  12.280   0.555  4.396  -5.579   6.335  -0.335  NAP   H1N  14  
H1N  CAO   CAO   C  0  1  N  N  N  11.071   1.090  4.211  -6.005   5.920  -1.474  CAO   H1N  15  
H1N  CAN   CAN   C  0  1  Y  N  N  10.053   0.472  3.481  -5.585   4.567  -1.869  CAN   H1N  16  
H1N  CAM   CAM   C  0  1  Y  N  N   9.507   1.102  2.369  -4.394   4.399  -2.560  CAM   H1N  17  
H1N  CAC   CAC   C  0  1  Y  N  N   8.426   0.538  1.697  -3.994   3.116  -2.934  CAC   H1N  18  
H1N  CAA   CAA   C  0  1  Y  N  N   7.891  -0.672  2.137  -4.790   2.017  -2.614  CAA   H1N  19  
H1N  CAB   CAB   C  0  1  Y  N  N   8.440  -1.310  3.243  -5.986   2.200  -1.919  CAB   H1N  20  
H1N  CAD   CAD   C  0  1  Y  N  N   9.518  -0.741  3.916  -6.385   3.483  -1.544  CAD   H1N  21  
H1N  CBD   CBD   C  0  1  Y  N  N  10.773   2.229  4.941  -6.866   6.713  -2.446  CBD   H1N  22  
H1N  CBC   CBC   C  0  1  Y  N  N   9.528   2.832  5.096  -6.275   8.061  -2.750  CBC   H1N  23  
H1N  CBB   CBB   C  0  1  Y  N  N   8.259   2.372  4.785  -5.114   8.398  -3.418  CBB   H1N  24  
H1N  CBJ   CBJ   C  0  1  Y  N  N  11.677   3.035  5.631  -8.131   7.094  -1.728  CBJ   H1N  25  
H1N  OBK   OBK   O  0  1  N  N  N  12.861   2.770  5.769  -9.044   6.337  -1.596  OBK   H1N  26  
H1N  NBI   NBI   N  0  1  Y  N  N  11.021   4.075  6.158  -8.218   8.452  -1.583  NBI   H1N  27  
H1N  CBH   CBH   C  0  1  Y  N  N   9.724   3.973  5.870  -7.113   9.050  -2.184  CBH   H1N  28  
H1N  CBG   CBG   C  0  1  Y  N  N   8.592   4.649  6.330  -6.812  10.391  -2.299  CBG   H1N  29  
H1N  CBF   CBF   C  0  1  Y  N  N   7.313   4.169  6.051  -5.640  10.740  -2.977  CBF   H1N  30  
H1N  CBA   CBA   C  0  1  Y  N  N   7.138   3.018  5.283  -4.800   9.755  -3.529  CBA   H1N  31  
H1N  NAZ   NAZ   N  0  1  N  N  N   5.966   2.595  4.812  -3.610  10.150  -4.214  NAZ   H1N  32  
H1N  SAY   SAY   S  0  1  N  N  N   4.505   3.017  5.388  -2.311  10.791  -3.284  SAY   H1N  33  
H1N  OBE   OBE   O  0  1  N  N  N   3.508   1.941  5.077  -1.331  11.356  -4.193  OBE   H1N  34  
H1N  OAU   OAU   O  0  1  N  N  N   4.068   4.339  4.830  -2.808  11.565  -2.163  OAU   H1N  35  
H1N  CAX   CAX   C  0  1  N  N  N   4.768   3.169  7.192  -1.612   9.287  -2.641  CAX   H1N  36  
H1N  CAT   CAT   C  0  1  N  N  N   5.036   1.769  7.753  -0.414   9.564  -1.760  CAT   H1N  37  
H1N  HAJ1  1HAJ  H  0  0  N  N  N  16.967  -3.922  3.371  -2.493   2.077   0.195  HAJ1  H1N  38  
H1N  HAJ2  2HAJ  H  0  0  N  N  N  15.504  -3.801  4.207  -2.501   0.645   1.229  HAJ2  H1N  39  
H1N  HAL1  1HAL  H  0  0  N  N  N  16.895  -5.733  5.146  -0.243   1.592  -0.615  HAL1  H1N  40  
H1N  HAL2  2HAL  H  0  0  N  N  N  17.042  -6.467  3.632  -1.272   0.180  -0.850  HAL2  H1N  41  
H1N  HAW1  1HAW  H  0  0  N  N  N  14.370  -6.112  5.223  -0.328  -0.929   1.112  HAW1  H1N  42  
H1N  HAW2  2HAW  H  0  0  N  N  N  15.158  -7.581  4.949   1.000  -0.397   0.079  HAW2  H1N  43  
H1N  HAV1  1HAV  H  0  0  N  N  N  13.281  -7.325  3.255   1.372   0.120   2.518  HAV1  H1N  44  
H1N  HAV2  2HAV  H  0  0  N  N  N  14.746  -7.471  2.429   1.412   1.555   1.494  HAV2  H1N  45  
H1N  HAK1  1HAK  H  0  0  N  N  N  13.417  -5.467  1.534  -0.931   0.610   3.230  HAK1  H1N  46  
H1N  HAK2  2HAK  H  0  0  N  N  N  13.297  -4.766  3.066   0.100   2.021   3.496  HAK2  H1N  47  
H1N  HAH1  1HAH  H  0  0  N  N  N  14.621  -3.614  0.555  -1.777   3.406   3.513  HAH1  H1N  48  
H1N  HAH2  2HAH  H  0  0  N  N  N  16.059  -3.003  1.225  -2.868   2.062   3.174  HAH2  H1N  49  
H1N  HAS   HAS   H  0  1  N  N  N  12.465  -2.705  1.215  -1.492   4.691   0.865  HAS   H1N  50  
H1N  HAR   HAR   H  0  1  N  N  N  11.187  -0.984  2.483  -2.925   6.202  -0.455  HAR   H1N  51  
H1N  HAF   HAF   H  0  1  N  N  N  15.929  -1.953  3.686  -4.984   3.048   2.777  HAF   H1N  52  
H1N  HAE   HAE   H  0  1  N  N  N  14.653  -0.222  4.940  -6.418   4.558   1.457  HAE   H1N  53  
H1N  HAM   HAM   H  0  1  N  N  N   9.933   2.056  2.016  -3.766   5.249  -2.815  HAM   H1N  54  
H1N  HAC   HAC   H  0  1  N  N  N   7.994   1.047  0.819  -3.064   2.974  -3.476  HAC   H1N  55  
H1N  HAA   HAA   H  0  1  N  N  N   7.034  -1.122  1.608  -4.479   1.018  -2.906  HAA   H1N  56  
H1N  HAB   HAB   H  0  1  N  N  N   8.021  -2.270  3.589  -6.606   1.344  -1.669  HAB   H1N  57  
H1N  HAD   HAD   H  0  1  N  N  N   9.950  -1.250  4.794  -7.319   3.613  -1.003  HAD   H1N  58  
H1N  HBB   HBB   H  0  1  N  N  N   8.140   1.487  4.138  -4.473   7.633  -3.843  HBB   H1N  59  
H1N  HBI   HBI   H  0  1  N  N  N  11.447   4.829  6.697  -8.963   8.941  -1.117  HBI   H1N  60  
H1N  HBG   HBG   H  0  1  N  N  N   8.711   5.573  6.921  -7.456  11.156  -1.879  HBG   H1N  61  
H1N  HBF   HBF   H  0  1  N  N  N   6.431   4.705  6.441  -5.382  11.793  -3.075  HBF   H1N  62  
H1N  HAZ   HAZ   H  0  1  N  N  N   5.987   1.951  4.022  -3.322   9.505  -4.968  HAZ   H1N  63  
H1N  HAX1  1HAX  H  0  0  N  N  N   3.925   3.686  7.708  -2.401   8.778  -2.081  HAX1  H1N  64  
H1N  HAX2  2HAX  H  0  0  N  N  N   5.571   3.898  7.450  -1.331   8.669  -3.499  HAX2  H1N  65  
H1N  HAT1  1HAT  H  0  0  N  N  N   5.196   1.862  8.852   0.002   8.629  -1.374  HAT1  H1N  66  
H1N  HAT2  2HAT  H  0  0  N  N  N   5.878   1.252  7.237   0.371  10.086  -2.317  HAT2  H1N  67  
H1N  HAT3  3HAT  H  0  0  N  N  N   4.233   1.040  7.495  -0.692  10.194  -0.908  HAT3  H1N  68  
H1N  HC1   HC1   H  0  1  N  N  N  10.936   1.226  4.520  -7.047   6.121  -3.335  HC1   H1N  69  
#   #
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
H1N  CAJ  CAL   SING  N  N   1  
H1N  CAJ  NAI   SING  N  N   2  
H1N  CAJ  HAJ1  SING  N  N   3  
H1N  CAJ  HAJ2  SING  N  N   4  
H1N  CAL  CAW   SING  N  N   5  
H1N  CAL  HAL1  SING  N  N   6  
H1N  CAL  HAL2  SING  N  N   7  
H1N  CAW  CAV   SING  N  N   8  
H1N  CAW  HAW1  SING  N  N   9  
H1N  CAW  HAW2  SING  N  N  10  
H1N  CAV  CAK   SING  N  N  11  
H1N  CAV  HAV1  SING  N  N  12  
H1N  CAV  HAV2  SING  N  N  13  
H1N  CAK  NAI   SING  N  N  14  
H1N  CAK  HAK1  SING  N  N  15  
H1N  CAK  HAK2  SING  N  N  16  
H1N  NAI  CAH   SING  N  N  17  
H1N  CAH  CAG   SING  N  N  18  
H1N  CAH  HAH1  SING  N  N  19  
H1N  CAH  HAH2  SING  N  N  20  
H1N  CAG  CAS   DOUB  Y  N  21  
H1N  CAG  CAF   SING  Y  N  22  
H1N  CAS  CAR   SING  Y  N  23  
H1N  CAS  HAS   SING  N  N  24  
H1N  CAR  CAQ   DOUB  Y  N  25  
H1N  CAR  HAR   SING  N  N  26  
H1N  CAF  CAE   DOUB  Y  N  27  
H1N  CAF  HAF   SING  N  N  28  
H1N  CAE  CAQ   SING  Y  N  29  
H1N  CAE  HAE   SING  N  N  30  
H1N  CAQ  NAP   SING  N  N  31  
H1N  NAP  CAO   DOUB  N  E  32  
H1N  CAO  CAN   SING  N  N  33  
H1N  CAO  CBD   SING  N  N  34  
H1N  CAN  CAM   DOUB  Y  N  35  
H1N  CAN  CAD   SING  Y  N  36  
H1N  CAM  CAC   SING  Y  N  37  
H1N  CAM  HAM   SING  N  N  38  
H1N  CAC  CAA   DOUB  Y  N  39  
H1N  CAC  HAC   SING  N  N  40  
H1N  CAA  CAB   SING  Y  N  41  
H1N  CAA  HAA   SING  N  N  42  
H1N  CAB  CAD   DOUB  Y  N  43  
H1N  CAB  HAB   SING  N  N  44  
H1N  CAD  HAD   SING  N  N  45  
H1N  CBD  CBC   SING  Y  N  46  
H1N  CBD  CBJ   SING  Y  N  47  
H1N  CBC  CBB   DOUB  Y  N  48  
H1N  CBC  CBH   SING  Y  N  49  
H1N  CBB  CBA   SING  Y  N  50  
H1N  CBB  HBB   SING  N  N  51  
H1N  CBJ  OBK   DOUB  N  N  52  
H1N  CBJ  NBI   SING  Y  N  53  
H1N  NBI  CBH   SING  Y  N  54  
H1N  NBI  HBI   SING  N  N  55  
H1N  CBH  CBG   DOUB  Y  N  56  
H1N  CBG  CBF   SING  Y  N  57  
H1N  CBG  HBG   SING  N  N  58  
H1N  CBF  CBA   DOUB  Y  N  59  
H1N  CBF  HBF   SING  N  N  60  
H1N  CBA  NAZ   SING  N  N  61  
H1N  NAZ  SAY   SING  N  N  62  
H1N  NAZ  HAZ   SING  N  N  63  
H1N  SAY  OBE   DOUB  N  N  64  
H1N  SAY  OAU   DOUB  N  N  65  
H1N  SAY  CAX   SING  N  N  66  
H1N  CAX  CAT   SING  N  N  67  
H1N  CAX  HAX1  SING  N  N  68  
H1N  CAX  HAX2  SING  N  N  69  
H1N  CAT  HAT1  SING  N  N  70  
H1N  CAT  HAT2  SING  N  N  71  
H1N  CAT  HAT3  SING  N  N  72  
H1N  HC1  CBD   SING  N  N  73  
#   #
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
H1N  SMILES            ACDLabs               10.04  "O=S(=O)(Nc1ccc2c(c1)C(C(=O)N2)C(=N/c3ccc(cc3)CN4CCCCC4)/c5ccccc5)CC"  
H1N  SMILES_CANONICAL  CACTVS                3.341  "CC[S](=O)(=O)Nc1ccc2NC(=O)[C@@H](c2c1)C(=Nc3ccc(CN4CCCCC4)cc3)c5ccccc5"  
H1N  SMILES            CACTVS                3.341  "CC[S](=O)(=O)Nc1ccc2NC(=O)[CH](c2c1)C(=Nc3ccc(CN4CCCCC4)cc3)c5ccccc5"  
H1N  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CCS(=O)(=O)Nc1ccc2c(c1)C(C(=O)N2)/C(=N/c3ccc(cc3)CN4CCCCC4)/c5ccccc5"  
H1N  SMILES            "OpenEye OEToolkits"  1.5.0  "CCS(=O)(=O)Nc1ccc2c(c1)C(C(=O)N2)C(=Nc3ccc(cc3)CN4CCCCC4)c5ccccc5"  
H1N  InChI             InChI                 1.03   "InChI=1S/C29H32N4O3S/c1-2-37(35,36)32-24-15-16-26-25(19-24)27(29(34)31-26)28(22-9-5-3-6-10-22)30-23-13-11-21(12-14-23)20-33-17-7-4-8-18-33/h3,5-6,9-16,19,27,32H,2,4,7-8,17-18,20H2,1H3,(H,31,34)/b30-28+/t27-/m0/s1"  
H1N  InChIKey          InChI                 1.03   SGZZQKMOFHIDKW-MCKMWFOCSA-N  
#   #
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
H1N  "SYSTEMATIC NAME"  ACDLabs               10.04  "N-{(3S)-2-oxo-3-[(Z)-phenyl{[4-(piperidin-1-ylmethyl)phenyl]imino}methyl]-2,3-dihydro-1H-indol-5-yl}ethanesulfonamide"  
H1N  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]ethanesulfonamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
H1N  "Create component"      2004-12-15  EBI   
H1N  "Modify aromatic_flag"  2011-06-04  RCSB  
H1N  "Modify descriptor"     2011-06-04  RCSB  
H1N  "Modify synonyms"       2014-07-05  EBI   
H1N  "Modify synonyms"       2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     H1N
_pdbx_chem_comp_synonyms.name        HESPERADIN
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
