data_KM2
#

_chem_comp.id                                   KM2
_chem_comp.name                                 "7-[[(2~{S})-1-azanylpropan-2-yl]amino]-1-benzothiophene-2-carboximidamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 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                    2019-06-07
_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                       248.347
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KM2
_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       6RX2
_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
KM2  C10  C1   C  0  1  Y  N  N  -19.388  -22.336  -6.559   0.914   2.952  -0.332  C10  KM2   1  
KM2  C15  C2   C  0  1  N  N  N  -18.574  -21.633  -0.856   4.237  -1.594  -0.180  C15  KM2   2  
KM2  C17  C3   C  0  1  N  N  N  -16.751  -22.739  -2.101   3.991   0.120   1.621  C17  KM2   3  
KM2  S01  S1   S  0  1  Y  N  N  -19.219  -17.954  -5.026  -1.110  -1.058   0.198  S01  KM2   4  
KM2  C02  C4   C  0  1  Y  N  N  -19.126  -19.744  -5.371  -0.155   0.408   0.009  C02  KM2   5  
KM2  C03  C5   C  0  1  Y  N  N  -19.766  -19.911  -6.628  -1.007   1.501  -0.181  C03  KM2   6  
KM2  C04  C6   C  0  1  Y  N  N  -20.270  -18.701  -7.254  -2.364   1.135  -0.170  C04  KM2   7  
KM2  C05  C7   C  0  1  Y  N  N  -20.058  -17.516  -6.518  -2.609  -0.164   0.016  C05  KM2   8  
KM2  C06  C8   C  0  1  N  N  N  -20.445  -16.014  -6.826  -3.955  -0.765   0.062  C06  KM2   9  
KM2  N07  N1   N  0  1  N  N  N  -21.062  -15.643  -7.902  -5.011  -0.013  -0.085  N07  KM2  10  
KM2  N08  N2   N  0  1  N  N  N  -20.023  -15.040  -5.777  -4.097  -2.123   0.260  N08  KM2  11  
KM2  C09  C9   C  0  1  Y  N  N  -19.881  -21.210  -7.210  -0.436   2.786  -0.348  C09  KM2  12  
KM2  C11  C10  C  0  1  Y  N  N  -18.735  -22.207  -5.323   1.760   1.866  -0.152  C11  KM2  13  
KM2  C12  C11  C  0  1  Y  N  N  -18.591  -20.926  -4.681   1.236   0.600   0.018  C12  KM2  14  
KM2  N13  N3   N  0  1  N  N  N  -17.909  -20.913  -3.335   2.090  -0.490   0.208  N13  KM2  15  
KM2  C14  C12  C  0  1  N  N  S  -18.069  -22.024  -2.295   3.541  -0.291   0.217  C14  KM2  16  
KM2  N16  N4   N  0  1  N  N  N  -19.460  -22.655  -0.188   3.717  -2.052  -1.475  N16  KM2  17  
KM2  H1   H1   H  0  1  N  N  N  -19.508  -23.312  -7.006   1.332   3.939  -0.465  H1   KM2  18  
KM2  H2   H2   H  0  1  N  N  N  -17.693  -21.476  -0.217   5.311  -1.423  -0.260  H2   KM2  19  
KM2  H3   H3   H  0  1  N  N  N  -19.140  -20.693  -0.937   4.046  -2.354   0.577  H3   KM2  20  
KM2  H4   H4   H  0  1  N  N  N  -16.872  -23.536  -1.353   5.071   0.269   1.627  H4   KM2  21  
KM2  H5   H5   H  0  1  N  N  N  -16.429  -23.179  -3.056   3.495   1.048   1.904  H5   KM2  22  
KM2  H6   H6   H  0  1  N  N  N  -15.993  -22.022  -1.753   3.728  -0.664   2.331  H6   KM2  23  
KM2  H7   H7   H  0  1  N  N  N  -20.770  -18.708  -8.211  -3.156   1.857  -0.304  H7   KM2  24  
KM2  H8   H8   H  0  1  N  N  N  -21.208  -14.654  -7.928  -5.896  -0.409  -0.055  H8   KM2  25  
KM2  H9   H9   H  0  1  N  N  N  -19.537  -15.360  -4.964  -3.312  -2.682   0.369  H9   KM2  26  
KM2  H10  H10  H  0  1  N  N  N  -20.226  -14.067  -5.888  -4.982  -2.519   0.290  H10  KM2  27  
KM2  H11  H11  H  0  1  N  N  N  -20.359  -21.320  -8.172  -1.078   3.642  -0.489  H11  KM2  28  
KM2  H12  H12  H  0  1  N  N  N  -18.332  -23.087  -4.844   2.830   2.012  -0.146  H12  KM2  29  
KM2  H13  H13  H  0  1  N  N  N  -16.929  -20.857  -3.526   1.722  -1.379   0.335  H13  KM2  30  
KM2  H14  H14  H  0  1  N  N  N  -18.787  -22.753  -2.699   3.805   0.493  -0.493  H14  KM2  31  
KM2  H15  H15  H  0  1  N  N  N  -19.730  -22.323   0.716   4.161  -2.912  -1.760  H15  KM2  32  
KM2  H16  H16  H  0  1  N  N  N  -20.276  -22.804  -0.746   2.714  -2.156  -1.446  H16  KM2  33  
#   #
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
KM2  N07  C06  DOUB  N  N   1  
KM2  C04  C03  SING  Y  N   2  
KM2  C04  C05  DOUB  Y  N   3  
KM2  C09  C03  DOUB  Y  N   4  
KM2  C09  C10  SING  Y  N   5  
KM2  C06  C05  SING  N  N   6  
KM2  C06  N08  SING  N  N   7  
KM2  C03  C02  SING  Y  N   8  
KM2  C10  C11  DOUB  Y  N   9  
KM2  C05  S01  SING  Y  N  10  
KM2  C02  S01  SING  Y  N  11  
KM2  C02  C12  DOUB  Y  N  12  
KM2  C11  C12  SING  Y  N  13  
KM2  C12  N13  SING  N  N  14  
KM2  N13  C14  SING  N  N  15  
KM2  C14  C17  SING  N  N  16  
KM2  C14  C15  SING  N  N  17  
KM2  C15  N16  SING  N  N  18  
KM2  C10  H1   SING  N  N  19  
KM2  C15  H2   SING  N  N  20  
KM2  C15  H3   SING  N  N  21  
KM2  C17  H4   SING  N  N  22  
KM2  C17  H5   SING  N  N  23  
KM2  C17  H6   SING  N  N  24  
KM2  C04  H7   SING  N  N  25  
KM2  N07  H8   SING  N  N  26  
KM2  N08  H9   SING  N  N  27  
KM2  N08  H10  SING  N  N  28  
KM2  C09  H11  SING  N  N  29  
KM2  C11  H12  SING  N  N  30  
KM2  N13  H13  SING  N  N  31  
KM2  C14  H14  SING  N  N  32  
KM2  N16  H15  SING  N  N  33  
KM2  N16  H16  SING  N  N  34  
#   #
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
KM2  InChI             InChI                 1.03   "InChI=1S/C12H16N4S/c1-7(6-13)16-9-4-2-3-8-5-10(12(14)15)17-11(8)9/h2-5,7,16H,6,13H2,1H3,(H3,14,15)/t7-/m0/s1"  
KM2  InChIKey          InChI                 1.03   ZAZAVGHCOORPKF-ZETCQYMHSA-N  
KM2  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H](CN)Nc1cccc2cc(sc12)C(N)=N"  
KM2  SMILES            CACTVS                3.385  "C[CH](CN)Nc1cccc2cc(sc12)C(N)=N"  
KM2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "[H]/N=C(\c1cc2cccc(c2s1)N[C@@H](C)CN)/N"  
KM2  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(CN)Nc1cccc2c1sc(c2)C(=N)N"  
#
_pdbx_chem_comp_identifier.comp_id          KM2
_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       "7-[[(2~{S})-1-azanylpropan-2-yl]amino]-1-benzothiophene-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
KM2  "Create component"  2019-06-07  EBI   
KM2  "Initial release"   2020-06-17  RCSB  
##
