data_KLP
#

_chem_comp.id                                   KLP
_chem_comp.name                                 "N-(3-{[(2,6-dimethylphenyl)methyl]amino}-7-methoxyindeno[1,2-c]pyrazol-6-yl)methanesulfonamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H22 N4 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-01-02
_chem_comp.pdbx_modified_date                   2019-03-08
_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                       410.489
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KLP
_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       6NFI
_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
KLP  C1   C1   C  0  1  N  N  N  -23.015  -7.040  -19.429   4.512   2.679   1.498  C1   KLP   1  
KLP  C6   C2   C  0  1  N  N  N  -19.912  -6.096  -20.821   3.935  -0.149  -0.025  C6   KLP   2  
KLP  C7   C3   C  0  1  N  N  N  -19.697  -6.102  -19.428   2.766   0.586  -0.036  C7   KLP   3  
KLP  C8   C4   C  0  1  N  N  N  -18.455  -5.778  -18.908   1.526  -0.072  -0.019  C8   KLP   4  
KLP  C11  C5   C  0  1  N  N  N  -16.215  -5.137  -18.988   0.063  -1.879   0.021  C11  KLP   5  
KLP  N13  N1   N  0  1  N  N  N  -14.360  -4.602  -17.877  -2.023  -2.448   0.038  N13  KLP   6  
KLP  C16  C6   C  0  1  N  N  N  -16.200  -4.880  -14.733  -4.537  -0.959   0.019  C16  KLP   7  
KLP  C17  C7   C  0  1  Y  N  N  -15.759  -4.631  -13.314  -5.597   0.112   0.001  C17  KLP   8  
KLP  C18  C8   C  0  1  Y  N  N  -15.598  -3.319  -12.853  -6.088   0.580  -1.203  C18  KLP   9  
KLP  C19  C9   C  0  1  N  N  N  -15.847  -2.103  -13.716  -5.563   0.018  -2.500  C19  KLP  10  
KLP  C21  C10  C  0  1  Y  N  N  -14.954  -4.152  -10.691  -7.542   2.076  -0.030  C21  KLP  11  
KLP  C23  C11  C  0  1  Y  N  N  -15.507  -5.703  -12.453  -6.084   0.622   1.191  C23  KLP  12  
KLP  C24  C12  C  0  1  N  N  N  -15.650  -7.149  -12.869  -5.553   0.108   2.504  C24  KLP  13  
KLP  C27  C13  C  0  1  N  N  N  -18.859  -5.739  -21.682   3.892  -1.545   0.002  C27  KLP  14  
KLP  O28  O1   O  0  1  N  N  N  -19.028  -5.737  -23.038   5.048  -2.256   0.012  O28  KLP  15  
KLP  S2   S1   S  0  1  N  N  N  -22.103  -7.676  -20.861   5.229   2.164  -0.086  S2   KLP  16  
KLP  O3   O2   O  0  1  N  N  N  -21.189  -8.696  -20.475   4.370   2.519  -1.161  O3   KLP  17  
KLP  O4   O3   O  0  1  N  N  N  -23.006  -7.885  -21.937   6.617   2.467  -0.127  O4   KLP  18  
KLP  N5   N2   N  0  1  N  N  N  -21.163  -6.409  -21.379   5.173   0.510  -0.048  N5   KLP  19  
KLP  C9   C14  C  0  1  N  N  N  -17.894  -5.693  -17.507   0.195   0.403  -0.024  C9   KLP  20  
KLP  C10  C15  C  0  1  N  N  N  -16.454  -5.249  -17.664  -0.686  -0.666  -0.000  C10  KLP  21  
KLP  N12  N3   N  0  1  N  N  N  -14.939  -4.731  -19.132  -0.810  -2.863   0.042  N12  KLP  22  
KLP  C14  C16  C  0  1  N  N  N  -15.262  -4.910  -16.994  -2.082  -1.118   0.013  C14  KLP  23  
KLP  N15  N4   N  0  1  N  N  N  -15.036  -4.881  -15.620  -3.212  -0.334   0.002  N15  KLP  24  
KLP  C20  C17  C  0  1  Y  N  N  -15.202  -3.092  -11.548  -7.061   1.562  -1.219  C20  KLP  25  
KLP  C22  C18  C  0  1  Y  N  N  -15.108  -5.447  -11.153  -7.056   1.604   1.175  C22  KLP  26  
KLP  C25  C19  C  0  1  N  N  N  -17.409  -5.452  -19.772   1.490  -1.488   0.008  C25  KLP  27  
KLP  C26  C20  C  0  1  N  N  N  -17.614  -5.427  -21.153   2.670  -2.210   0.018  C26  KLP  28  
KLP  C29  C21  C  0  1  N  N  N  -18.635  -4.584  -23.792   4.933  -3.680   0.040  C29  KLP  29  
KLP  H1   H1   H  0  1  N  N  N  -22.319  -6.877  -18.593   3.490   2.308   1.572  H1   KLP  30  
KLP  H2   H2   H  0  1  N  N  N  -23.498  -6.088  -19.695   5.106   2.271   2.316  H2   KLP  31  
KLP  H3   H3   H  0  1  N  N  N  -23.782  -7.769  -19.130   4.509   3.767   1.560  H3   KLP  32  
KLP  H4   H4   H  0  1  N  N  N  -20.506  -6.361  -18.762   2.805   1.665  -0.056  H4   KLP  33  
KLP  H5   H5   H  0  1  N  N  N  -16.896  -4.087  -15.044  -4.643  -1.561   0.921  H5   KLP  34  
KLP  H6   H6   H  0  1  N  N  N  -16.706  -5.855  -14.793  -4.650  -1.596  -0.859  H6   KLP  35  
KLP  H7   H7   H  0  1  N  N  N  -16.899  -1.796  -13.623  -6.167  -0.840  -2.795  H7   KLP  36  
KLP  H8   H8   H  0  1  N  N  N  -15.195  -1.280  -13.387  -5.615   0.784  -3.274  H8   KLP  37  
KLP  H9   H9   H  0  1  N  N  N  -15.628  -2.347  -14.766  -4.527  -0.295  -2.367  H9   KLP  38  
KLP  H10  H10  H  0  1  N  N  N  -14.644  -3.969   -9.673  -8.302   2.844  -0.042  H10  KLP  39  
KLP  H11  H11  H  0  1  N  N  N  -14.693  -7.511  -13.273  -4.695   0.707   2.809  H11  KLP  40  
KLP  H12  H12  H  0  1  N  N  N  -15.932  -7.755  -11.996  -6.332   0.177   3.263  H12  KLP  41  
KLP  H13  H13  H  0  1  N  N  N  -16.429  -7.233  -13.641  -5.248  -0.932   2.391  H13  KLP  42  
KLP  H14  H14  H  0  1  N  N  N  -20.996  -6.572  -22.351   5.996  -0.004  -0.041  H14  KLP  43  
KLP  H15  H15  H  0  1  N  N  N  -18.413  -5.905  -16.584  -0.093   1.444  -0.043  H15  KLP  44  
KLP  H16  H16  H  0  1  N  N  N  -14.488  -5.686  -15.391  -3.132   0.632  -0.017  H16  KLP  45  
KLP  H17  H17  H  0  1  N  N  N  -15.085  -2.079  -11.193  -7.444   1.927  -2.160  H17  KLP  46  
KLP  H18  H18  H  0  1  N  N  N  -14.913  -6.274  -10.486  -7.436   2.003   2.104  H18  KLP  47  
KLP  H19  H19  H  0  1  N  N  N  -16.800  -5.164  -21.813   2.643  -3.290   0.039  H19  KLP  48  
KLP  H20  H20  H  0  1  N  N  N  -18.841  -4.755  -24.859   5.929  -4.125   0.046  H20  KLP  49  
KLP  H21  H21  H  0  1  N  N  N  -19.203  -3.708  -23.445   4.395  -3.984   0.938  H21  KLP  50  
KLP  H22  H22  H  0  1  N  N  N  -17.559  -4.403  -23.651   4.389  -4.018  -0.842  H22  KLP  51  
#   #
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
KLP  C29  O28  SING  N  N   1  
KLP  O28  C27  SING  N  N   2  
KLP  O4   S2   DOUB  N  N   3  
KLP  C27  C26  DOUB  N  N   4  
KLP  C27  C6   SING  N  N   5  
KLP  N5   S2   SING  N  N   6  
KLP  N5   C6   SING  N  N   7  
KLP  C26  C25  SING  N  N   8  
KLP  S2   O3   DOUB  N  N   9  
KLP  S2   C1   SING  N  N  10  
KLP  C6   C7   DOUB  N  N  11  
KLP  C25  C11  DOUB  N  N  12  
KLP  C25  C8   SING  N  N  13  
KLP  C7   C8   SING  N  N  14  
KLP  N12  C11  SING  N  N  15  
KLP  N12  N13  DOUB  N  N  16  
KLP  C11  C10  SING  N  N  17  
KLP  C8   C9   DOUB  N  N  18  
KLP  N13  C14  SING  N  N  19  
KLP  C10  C9   SING  N  N  20  
KLP  C10  C14  DOUB  N  N  21  
KLP  C14  N15  SING  N  N  22  
KLP  N15  C16  SING  N  N  23  
KLP  C16  C17  SING  N  N  24  
KLP  C19  C18  SING  N  N  25  
KLP  C17  C18  DOUB  Y  N  26  
KLP  C17  C23  SING  Y  N  27  
KLP  C24  C23  SING  N  N  28  
KLP  C18  C20  SING  Y  N  29  
KLP  C23  C22  DOUB  Y  N  30  
KLP  C20  C21  DOUB  Y  N  31  
KLP  C22  C21  SING  Y  N  32  
KLP  C1   H1   SING  N  N  33  
KLP  C1   H2   SING  N  N  34  
KLP  C1   H3   SING  N  N  35  
KLP  C7   H4   SING  N  N  36  
KLP  C16  H5   SING  N  N  37  
KLP  C16  H6   SING  N  N  38  
KLP  C19  H7   SING  N  N  39  
KLP  C19  H8   SING  N  N  40  
KLP  C19  H9   SING  N  N  41  
KLP  C21  H10  SING  N  N  42  
KLP  C24  H11  SING  N  N  43  
KLP  C24  H12  SING  N  N  44  
KLP  C24  H13  SING  N  N  45  
KLP  N5   H14  SING  N  N  46  
KLP  C9   H15  SING  N  N  47  
KLP  N15  H16  SING  N  N  48  
KLP  C20  H17  SING  N  N  49  
KLP  C22  H18  SING  N  N  50  
KLP  C26  H19  SING  N  N  51  
KLP  C29  H20  SING  N  N  52  
KLP  C29  H21  SING  N  N  53  
KLP  C29  H22  SING  N  N  54  
#   #
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
KLP  SMILES            ACDLabs               12.01  "CS(=O)(=O)NC4=CC3=CC=1C(N=NC=1NCc2c(cccc2C)C)=C3C=C4OC"  
KLP  InChI             InChI                 1.03   "InChI=1S/C21H22N4O3S/c1-12-6-5-7-13(2)17(12)11-22-21-16-8-14-9-18(25-29(4,26)27)19(28-3)10-15(14)20(16)23-24-21/h5-10,25H,11H2,1-4H3,(H,22,24)"  
KLP  InChIKey          InChI                 1.03   YLMQFWXDIVNPGV-UHFFFAOYSA-N  
KLP  SMILES_CANONICAL  CACTVS                3.385  "COC1=CC2=C3N=NC(=C3C=C2C=C1N[S](C)(=O)=O)NCc4c(C)cccc4C"  
KLP  SMILES            CACTVS                3.385  "COC1=CC2=C3N=NC(=C3C=C2C=C1N[S](C)(=O)=O)NCc4c(C)cccc4C"  
KLP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1cccc(c1CNC2=C3C=C4C=C(C(=CC4=C3N=N2)OC)NS(=O)(=O)C)C"  
KLP  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1cccc(c1CNC2=C3C=C4C=C(C(=CC4=C3N=N2)OC)NS(=O)(=O)C)C"  
#   #
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
KLP  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(3-{[(2,6-dimethylphenyl)methyl]amino}-7-methoxyindeno[1,2-c]pyrazol-6-yl)methanesulfonamide"  
KLP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "~{N}-[3-[(2,6-dimethylphenyl)methylamino]-7-methoxy-indeno[1,2-c]pyrazol-6-yl]methanesulfonamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
KLP  "Create component"  2019-01-02  RCSB  
KLP  "Initial release"   2019-03-13  RCSB  
##
