data_K6T
#

_chem_comp.id                                   K6T
_chem_comp.name                                 "5-[(3-aminophenyl)amino]-4-phenyl-thiophene-2-carboximidamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H16 N4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-04-30
_chem_comp.pdbx_modified_date                   2020-06-12
_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                       308.401
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    K6T
_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       6RKI
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
K6T  C10  C1   C  0  1  Y  N  N  16.932  20.653   -4.861   3.585   1.001   0.701  C10  K6T   1  
K6T  C13  C2   C  0  1  Y  N  N  17.088  20.303   -2.107   3.111   3.059  -1.096  C13  K6T   2  
K6T  C17  C3   C  0  1  Y  N  N  20.024  23.442   -7.101  -2.639   0.461  -0.516  C17  K6T   3  
K6T  C20  C4   C  0  1  Y  N  N  20.160  22.548   -9.727  -3.898   2.386   1.036  C20  K6T   4  
K6T  C21  C5   C  0  1  Y  N  N  19.874  21.626   -8.720  -2.519   2.310   1.017  C21  K6T   5  
K6T  S01  S1   S  0  1  Y  N  N  20.621  18.815   -6.961  -0.667  -1.466   0.237  S01  K6T   6  
K6T  C02  C6   C  0  1  Y  N  N  19.586  19.890   -6.080   0.135   0.038   0.152  C02  K6T   7  
K6T  C03  C7   C  0  1  Y  N  N  18.819  19.170   -5.153   1.485  -0.147   0.002  C03  K6T   8  
K6T  C04  C8   C  0  1  Y  N  N  19.081  17.807   -5.155   1.872  -1.476  -0.044  C04  K6T   9  
K6T  C05  C9   C  0  1  Y  N  N  20.054  17.414   -6.085   0.845  -2.345   0.068  C05  K6T  10  
K6T  C06  C10  C  0  1  N  N  N  20.533  15.992   -6.375   0.972  -3.807   0.050  C06  K6T  11  
K6T  N07  N1   N  0  1  N  N  N  20.144  15.018   -5.654  -0.153  -4.600   0.172  N07  K6T  12  
K6T  N08  N2   N  0  1  N  N  N  21.377  15.857   -7.555   2.151  -4.360  -0.081  N08  K6T  13  
K6T  C09  C11  C  0  1  Y  N  N  17.907  19.812   -4.307   2.445   0.977  -0.102  C09  K6T  14  
K6T  C11  C12  C  0  1  Y  N  N  16.029  21.317   -4.045   4.475   2.050   0.600  C11  K6T  15  
K6T  C12  C13  C  0  1  Y  N  N  16.110  21.133   -2.668   4.239   3.077  -0.297  C12  K6T  16  
K6T  C14  C14  C  0  1  Y  N  N  17.993  19.645   -2.926   2.213   2.015  -1.004  C14  K6T  17  
K6T  N15  N3   N  0  1  N  N  N  19.509  21.322   -6.217  -0.490   1.271   0.224  N15  K6T  18  
K6T  C16  C15  C  0  1  Y  N  N  19.815  22.092   -7.400  -1.885   1.347   0.241  C16  K6T  19  
K6T  C18  C16  C  0  1  Y  N  N  20.290  24.331   -8.093  -4.023   0.544  -0.500  C18  K6T  20  
K6T  C19  C17  C  0  1  Y  N  N  20.380  23.893   -9.417  -4.652   1.509   0.279  C19  K6T  21  
K6T  N22  N4   N  0  1  N  N  N  20.487  25.682   -7.649  -4.786  -0.341  -1.265  N22  K6T  22  
K6T  H1   H1   H  0  1  N  N  N  16.884  20.785   -5.932   3.768   0.202   1.404  H1   K6T  23  
K6T  H2   H2   H  0  1  N  N  N  17.138  20.175   -1.036   2.932   3.863  -1.794  H2   K6T  24  
K6T  H3   H3   H  0  1  N  N  N  19.974  23.779   -6.076  -2.148  -0.288  -1.120  H3   K6T  25  
K6T  H4   H4   H  0  1  N  N  N  20.212  22.220  -10.755  -4.389   3.135   1.640  H4   K6T  26  
K6T  H5   H5   H  0  1  N  N  N  19.703  20.585   -8.951  -1.933   2.997   1.610  H5   K6T  27  
K6T  H6   H6   H  0  1  N  N  N  18.580  17.111   -4.499   2.899  -1.788  -0.159  H6   K6T  28  
K6T  H7   H7   H  0  1  N  N  N  19.519  15.180   -4.890  -1.026  -4.190   0.270  H7   K6T  29  
K6T  H8   H8   H  0  1  N  N  N  20.463  14.091   -5.852  -0.068  -5.566   0.161  H8   K6T  30  
K6T  H9   H9   H  0  1  N  N  N  21.618  14.904   -7.736   2.235  -5.326  -0.093  H9   K6T  31  
K6T  H10  H10  H  0  1  N  N  N  15.277  21.965   -4.470   5.358   2.069   1.222  H10  K6T  32  
K6T  H11  H11  H  0  1  N  N  N  15.407  21.638   -2.022   4.939   3.896  -0.373  H11  K6T  33  
K6T  H12  H12  H  0  1  N  N  N  18.756  19.011   -2.499   1.332   2.002  -1.628  H12  K6T  34  
K6T  H13  H13  H  0  1  N  N  N  19.214  21.835   -5.411   0.041   2.082   0.262  H13  K6T  35  
K6T  H14  H14  H  0  1  N  N  N  20.620  24.595  -10.202  -5.730   1.571   0.295  H14  K6T  36  
K6T  H15  H15  H  0  1  N  N  N  20.366  25.728   -6.657  -4.347  -1.015  -1.808  H15  K6T  37  
K6T  H16  H16  H  0  1  N  N  N  21.412  25.979   -7.887  -5.754  -0.283  -1.253  H16  K6T  38  
#   #
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
K6T  C20  C19  DOUB  Y  N   1  
K6T  C20  C21  SING  Y  N   2  
K6T  C19  C18  SING  Y  N   3  
K6T  C21  C16  DOUB  Y  N   4  
K6T  C18  N22  SING  N  N   5  
K6T  C18  C17  DOUB  Y  N   6  
K6T  N08  C06  DOUB  N  N   7  
K6T  C16  C17  SING  Y  N   8  
K6T  C16  N15  SING  N  N   9  
K6T  S01  C05  SING  Y  N  10  
K6T  S01  C02  SING  Y  N  11  
K6T  C06  C05  SING  N  N  12  
K6T  C06  N07  SING  N  N  13  
K6T  N15  C02  SING  N  N  14  
K6T  C05  C04  DOUB  Y  N  15  
K6T  C02  C03  DOUB  Y  N  16  
K6T  C04  C03  SING  Y  N  17  
K6T  C03  C09  SING  N  N  18  
K6T  C10  C09  DOUB  Y  N  19  
K6T  C10  C11  SING  Y  N  20  
K6T  C09  C14  SING  Y  N  21  
K6T  C11  C12  DOUB  Y  N  22  
K6T  C14  C13  DOUB  Y  N  23  
K6T  C12  C13  SING  Y  N  24  
K6T  C10  H1   SING  N  N  25  
K6T  C13  H2   SING  N  N  26  
K6T  C17  H3   SING  N  N  27  
K6T  C20  H4   SING  N  N  28  
K6T  C21  H5   SING  N  N  29  
K6T  C04  H6   SING  N  N  30  
K6T  N07  H7   SING  N  N  31  
K6T  N07  H8   SING  N  N  32  
K6T  N08  H9   SING  N  N  33  
K6T  C11  H10  SING  N  N  34  
K6T  C12  H11  SING  N  N  35  
K6T  C14  H12  SING  N  N  36  
K6T  N15  H13  SING  N  N  37  
K6T  C19  H14  SING  N  N  38  
K6T  N22  H15  SING  N  N  39  
K6T  N22  H16  SING  N  N  40  
#   #
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
K6T  InChI             InChI                 1.03   "InChI=1S/C17H16N4S/c18-12-7-4-8-13(9-12)21-17-14(10-15(22-17)16(19)20)11-5-2-1-3-6-11/h1-10,21H,18H2,(H3,19,20)"  
K6T  InChIKey          InChI                 1.03   LZGYXCFYIGRPJS-UHFFFAOYSA-N  
K6T  SMILES_CANONICAL  CACTVS                3.385  "NC(=N)c1sc(Nc2cccc(N)c2)c(c1)c3ccccc3"  
K6T  SMILES            CACTVS                3.385  "NC(=N)c1sc(Nc2cccc(N)c2)c(c1)c3ccccc3"  
K6T  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "[H]/N=C(\c1cc(c(s1)Nc2cccc(c2)N)c3ccccc3)/N"  
K6T  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)c2cc(sc2Nc3cccc(c3)N)C(=N)N"  
#
_pdbx_chem_comp_identifier.comp_id          K6T
_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       "5-[(3-aminophenyl)amino]-4-phenyl-thiophene-2-carboximidamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
K6T  "Create component"  2019-04-30  PDBE  
K6T  "Initial release"   2020-06-17  RCSB  
##
