data_H2L
#

_chem_comp.id                                   H2L
_chem_comp.name                                 "1-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]-3-(1,3-thiazol-2-yl)urea"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H19 N5 O3 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-10-26
_chem_comp.pdbx_modified_date                   2021-01-08
_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                       441.527
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    H2L
_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       7DB7
_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
H2L  C10  C1   C  0  1  N  N  N  76.739  122.024  63.195   4.435  -0.918  -0.851  C10  H2L   1  
H2L  C15  C2   C  0  1  Y  N  N  76.004  119.860  64.429   5.168   1.508  -0.062  C15  H2L   2  
H2L  C17  C3   C  0  1  Y  N  N  74.293  118.164  64.060   5.952   2.514   1.959  C17  H2L   3  
H2L  C22  C4   C  0  1  Y  N  N  73.597  126.252  62.755  -0.573  -3.389  -0.868  C22  H2L   4  
H2L  C24  C5   C  0  1  Y  N  N  72.594  127.291  64.659  -2.289  -1.763  -1.253  C24  H2L   5  
H2L  C26  C6   C  0  1  Y  N  N  72.624  128.854  69.885  -5.508   1.836   0.281  C26  H2L   6  
H2L  C28  C7   C  0  1  Y  N  N  71.764  129.531  71.944  -7.449   2.900   0.546  C28  H2L   7  
H2L  C02  C8   C  0  1  N  N  N  73.143  128.159  67.567  -3.583   0.496  -0.070  C02  H2L   8  
H2L  C04  C9   C  0  1  Y  N  N  73.851  127.482  65.221  -1.683  -0.910  -0.340  C04  H2L   9  
H2L  C05  C10  C  0  1  Y  N  N  74.969  127.036  64.576  -0.519  -1.303   0.306  C05  H2L  10  
H2L  C06  C11  C  0  1  Y  N  N  74.842  126.444  63.348   0.033  -2.541   0.040  C06  H2L  11  
H2L  C09  C12  C  0  1  N  N  N  76.912  123.436  63.706   3.029  -1.117  -0.284  C09  H2L  12  
H2L  C11  C13  C  0  1  Y  N  N  76.839  120.998  64.307   4.688   0.553  -1.064  C11  H2L  13  
H2L  C12  C14  C  0  1  Y  N  N  77.755  120.986  65.349   4.517   1.235  -2.207  C12  H2L  14  
H2L  C14  C15  C  0  1  Y  N  N  76.445  119.203  65.552   5.251   2.750  -0.717  C14  H2L  15  
H2L  C16  C16  C  0  1  Y  N  N  74.923  119.340  63.669   5.524   1.405   1.284  C16  H2L  16  
H2L  C18  C17  C  0  1  Y  N  N  74.741  117.503  65.204   6.026   3.744   1.319  C18  H2L  17  
H2L  C19  C18  C  0  1  Y  N  N  75.806  118.006  65.943   5.684   3.866  -0.010  C19  H2L  18  
H2L  C23  C19  C  0  1  Y  N  N  72.461  126.679  63.421  -1.733  -3.000  -1.514  C23  H2L  19  
H2L  C29  C20  C  0  1  Y  N  N  70.631  129.001  71.270  -7.965   1.732   0.158  C29  H2L  20  
H2L  N03  N1   N  0  1  N  N  N  74.127  128.058  66.515  -2.244   0.344  -0.073  N03  H2L  21  
H2L  N08  N2   N  0  1  N  N  N  76.459  124.210  62.572   2.783  -2.546  -0.077  N08  H2L  22  
H2L  N13  N3   N  0  1  Y  N  N  77.499  119.899  66.083   4.848   2.550  -2.019  N13  H2L  23  
H2L  N25  N4   N  0  1  N  N  N  73.574  128.670  68.838  -4.127   1.679   0.278  N25  H2L  24  
H2L  N27  N5   N  0  1  Y  N  N  72.955  129.436  71.085  -6.130   2.928   0.599  N27  H2L  25  
H2L  O01  O1   O  0  1  N  N  N  72.032  127.838  67.393  -4.301  -0.435  -0.381  O01  H2L  26  
H2L  O20  O2   O  0  1  N  N  N  76.522  126.444  61.252   1.579  -2.283   2.061  O20  H2L  27  
H2L  O21  O3   O  0  1  N  N  N  77.516  126.478  63.314   1.522  -4.461   0.836  O21  H2L  28  
H2L  S07  S1   S  0  1  N  N  N  76.389  125.915  62.596   1.510  -3.041   0.860  S07  H2L  29  
H2L  S30  S2   S  0  1  Y  N  N  71.050  128.491  69.818  -6.632   0.619  -0.140  S30  H2L  30  
H2L  H1   H1   H  0  1  N  N  N  75.750  121.937  62.720   5.169  -1.315  -0.151  H1   H2L  31  
H2L  H2   H2   H  0  1  N  N  N  77.522  121.818  62.451   4.520  -1.442  -1.803  H2   H2L  32  
H2L  H3   H3   H  0  1  N  N  N  73.468  117.768  63.486   6.223   2.435   3.001  H3   H2L  33  
H2L  H4   H4   H  0  1  N  N  N  73.519  125.776  61.789  -0.138  -4.354  -1.077  H4   H2L  34  
H2L  H5   H5   H  0  1  N  N  N  71.714  127.622  65.190  -3.194  -1.461  -1.757  H5   H2L  35  
H2L  H6   H6   H  0  1  N  N  N  71.753  129.944  72.942  -8.061   3.755   0.791  H6   H2L  36  
H2L  H7   H7   H  0  1  N  N  N  75.943  127.149  65.030  -0.045  -0.641   1.016  H7   H2L  37  
H2L  H8   H8   H  0  1  N  N  N  77.964  123.651  63.945   2.944  -0.592   0.668  H8   H2L  38  
H2L  H9   H9   H  0  1  N  N  N  76.289  123.621  64.594   2.294  -0.719  -0.984  H9   H2L  39  
H2L  H10  H10  H  0  1  N  N  N  78.529  121.717  65.532   4.170   0.810  -3.137  H10  H2L  40  
H2L  H11  H11  H  0  1  N  N  N  74.589  119.860  62.784   5.462   0.453   1.790  H11  H2L  41  
H2L  H12  H12  H  0  1  N  N  N  74.256  116.591  65.519   6.355   4.613   1.868  H12  H2L  42  
H2L  H13  H13  H  0  1  N  N  N  76.147  117.478  66.821   5.753   4.826  -0.501  H13  H2L  43  
H2L  H14  H14  H  0  1  N  N  N  71.484  126.538  62.983  -2.204  -3.665  -2.223  H14  H2L  44  
H2L  H15  H15  H  0  1  N  N  N  69.633  128.951  71.680  -9.015   1.508   0.046  H15  H2L  45  
H2L  H16  H16  H  0  1  N  N  N  75.048  128.405  66.692  -1.669   1.104   0.110  H16  H2L  46  
H2L  H17  H17  H  0  1  N  N  N  75.530  123.896  62.375   3.365  -3.203  -0.490  H17  H2L  47  
H2L  H18  H18  H  0  1  N  N  N  78.005  119.632  66.903   4.806   3.238  -2.701  H18  H2L  48  
H2L  H19  H19  H  0  1  N  N  N  74.537  128.896  68.988  -3.554   2.421   0.526  H19  H2L  49  
#   #
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
H2L  O20  S07  DOUB  N  N   1  
H2L  N08  S07  SING  N  N   2  
H2L  N08  C09  SING  N  N   3  
H2L  S07  O21  DOUB  N  N   4  
H2L  S07  C06  SING  N  N   5  
H2L  C22  C06  DOUB  Y  N   6  
H2L  C22  C23  SING  Y  N   7  
H2L  C10  C09  SING  N  N   8  
H2L  C10  C11  SING  N  N   9  
H2L  C06  C05  SING  Y  N  10  
H2L  C23  C24  DOUB  Y  N  11  
H2L  C16  C17  DOUB  Y  N  12  
H2L  C16  C15  SING  Y  N  13  
H2L  C17  C18  SING  Y  N  14  
H2L  C11  C15  SING  Y  N  15  
H2L  C11  C12  DOUB  Y  N  16  
H2L  C15  C14  DOUB  Y  N  17  
H2L  C05  C04  DOUB  Y  N  18  
H2L  C24  C04  SING  Y  N  19  
H2L  C18  C19  DOUB  Y  N  20  
H2L  C04  N03  SING  N  N  21  
H2L  C12  N13  SING  Y  N  22  
H2L  C14  C19  SING  Y  N  23  
H2L  C14  N13  SING  Y  N  24  
H2L  N03  C02  SING  N  N  25  
H2L  O01  C02  DOUB  N  N  26  
H2L  C02  N25  SING  N  N  27  
H2L  N25  C26  SING  N  N  28  
H2L  S30  C26  SING  Y  N  29  
H2L  S30  C29  SING  Y  N  30  
H2L  C26  N27  DOUB  Y  N  31  
H2L  N27  C28  SING  Y  N  32  
H2L  C29  C28  DOUB  Y  N  33  
H2L  C10  H1   SING  N  N  34  
H2L  C10  H2   SING  N  N  35  
H2L  C17  H3   SING  N  N  36  
H2L  C22  H4   SING  N  N  37  
H2L  C24  H5   SING  N  N  38  
H2L  C28  H6   SING  N  N  39  
H2L  C05  H7   SING  N  N  40  
H2L  C09  H8   SING  N  N  41  
H2L  C09  H9   SING  N  N  42  
H2L  C12  H10  SING  N  N  43  
H2L  C16  H11  SING  N  N  44  
H2L  C18  H12  SING  N  N  45  
H2L  C19  H13  SING  N  N  46  
H2L  C23  H14  SING  N  N  47  
H2L  C29  H15  SING  N  N  48  
H2L  N03  H16  SING  N  N  49  
H2L  N08  H17  SING  N  N  50  
H2L  N13  H18  SING  N  N  51  
H2L  N25  H19  SING  N  N  52  
#   #
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
H2L  InChI             InChI                 1.03   "InChI=1S/C20H19N5O3S2/c26-19(25-20-21-10-11-29-20)24-15-4-3-5-16(12-15)30(27,28)23-9-8-14-13-22-18-7-2-1-6-17(14)18/h1-7,10-13,22-23H,8-9H2,(H2,21,24,25,26)"  
H2L  InChIKey          InChI                 1.03   NYYVMDXWTXBRNW-UHFFFAOYSA-N  
H2L  SMILES_CANONICAL  CACTVS                3.385  "O=C(Nc1sccn1)Nc2cccc(c2)[S](=O)(=O)NCCc3c[nH]c4ccccc34"  
H2L  SMILES            CACTVS                3.385  "O=C(Nc1sccn1)Nc2cccc(c2)[S](=O)(=O)NCCc3c[nH]c4ccccc34"  
H2L  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)c(c[nH]2)CCNS(=O)(=O)c3cccc(c3)NC(=O)Nc4nccs4"  
H2L  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)c(c[nH]2)CCNS(=O)(=O)c3cccc(c3)NC(=O)Nc4nccs4"  
#
_pdbx_chem_comp_identifier.comp_id          H2L
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "1-[3-[2-(1~{H}-indol-3-yl)ethylsulfamoyl]phenyl]-3-(1,3-thiazol-2-yl)urea"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
H2L  "Create component"  2020-10-26  PDBJ  
H2L  "Initial release"   2021-01-13  RCSB  
##
