data_LFQ
#

_chem_comp.id                                   LFQ
_chem_comp.name                                 5-methyl-4-phenyl-thiophene-2-carboximidamide
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H12 N2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-08-13
_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                       216.302
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LFQ
_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       6SIO
_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
LFQ  C10   C1   C  0  1  Y  N  N  -20.309  -22.492   -7.401  -2.205  -1.204  -0.792  C10   LFQ   1  
LFQ  C13   C2   C  0  1  Y  N  N  -20.223  -22.320  -10.186  -3.920   0.195   0.877  C13   LFQ   2  
LFQ  C15   C3   C  0  1  N  N  N  -18.551  -21.154   -5.249  -0.717   2.638  -0.342  C15   LFQ   3  
LFQ  C02   C4   C  0  1  Y  N  N  -19.277  -20.041   -5.984   0.173   1.432  -0.178  C02   LFQ   4  
LFQ  C03   C5   C  0  1  Y  N  N  -19.987  -20.092   -7.191  -0.270   0.169  -0.022  C03   LFQ   5  
LFQ  C04   C6   C  0  1  Y  N  N  -20.514  -18.843   -7.532   0.733  -0.781   0.104  C04   LFQ   6  
LFQ  C05   C7   C  0  1  Y  N  N  -20.262  -17.806   -6.645   1.978  -0.262   0.047  C05   LFQ   7  
LFQ  C06   C8   C  0  1  N  N  N  -20.676  -16.359   -6.726   3.226  -1.034   0.152  C06   LFQ   8  
LFQ  C09   C9   C  0  1  Y  N  N  -20.127  -21.247   -7.996  -1.712  -0.178   0.013  C09   LFQ   9  
LFQ  C11   C10  C  0  1  Y  N  N  -20.444  -23.627   -8.173  -3.548  -1.518  -0.760  C11   LFQ  10  
LFQ  C12   C11  C  0  1  Y  N  N  -20.411  -23.560   -9.558  -4.405  -0.820   0.072  C12   LFQ  11  
LFQ  C14   C12  C  0  1  Y  N  N  -20.093  -21.183   -9.396  -2.579   0.521   0.849  C14   LFQ  12  
LFQ  N07   N1   N  0  1  N  N  N  -20.276  -15.503   -5.902   3.181  -2.329   0.314  N07   LFQ  13  
LFQ  N08   N2   N  0  1  N  N  N  -21.475  -15.948   -7.807   4.444  -0.390   0.078  N08   LFQ  14  
LFQ  S01   S1   S  0  1  Y  N  N  -19.341  -18.433   -5.334   1.878   1.479  -0.173  S01   LFQ  15  
LFQ  H101  H1   H  0  0  N  N  N  -20.345  -22.570   -6.324  -1.537  -1.749  -1.442  H101  LFQ  16  
LFQ  H131  H2   H  0  0  N  N  N  -20.180  -22.250  -11.263  -4.593   0.737   1.526  H131  LFQ  17  
LFQ  H151  H3   H  0  0  N  N  N  -18.122  -20.759   -4.316  -0.102   3.531  -0.454  H151  LFQ  18  
LFQ  H013  H4   H  0  0  N  N  N  -19.260  -21.961   -5.013  -1.340   2.512  -1.227  H013  LFQ  19  
LFQ  H152  H5   H  0  0  N  N  N  -17.745  -21.548   -5.885  -1.352   2.742   0.537  H152  LFQ  20  
LFQ  H041  H6   H  0  0  N  N  N  -21.086  -18.693   -8.436   0.537  -1.835   0.236  H041  LFQ  21  
LFQ  H111  H7   H  0  0  N  N  N  -20.578  -24.584   -7.691  -3.932  -2.309  -1.387  H111  LFQ  22  
LFQ  H121  H8   H  0  0  N  N  N  -20.529  -24.456  -10.149  -5.455  -1.072   0.097  H121  LFQ  23  
LFQ  H141  H9   H  0  0  N  N  N  -19.962  -20.224   -9.874  -2.202   1.314   1.478  H141  LFQ  24  
LFQ  H071  H10  H  0  0  N  N  N  -19.669  -15.901   -5.213   2.325  -2.782   0.365  H1    LFQ  25  
LFQ  H081  H12  H  0  0  N  N  N  -21.717  -14.983   -7.911   4.478   0.572  -0.042  H081  LFQ  26  
LFQ  H082  H13  H  0  0  N  N  N  -21.801  -16.620   -8.472   5.267  -0.899   0.147  H082  LFQ  27  
#   #
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
LFQ  C13  C12   DOUB  Y  N   1  
LFQ  C13  C14   SING  Y  N   2  
LFQ  C12  C11   SING  Y  N   3  
LFQ  C14  C09   DOUB  Y  N   4  
LFQ  C11  C10   DOUB  Y  N   5  
LFQ  C09  C10   SING  Y  N   6  
LFQ  C09  C03   SING  N  N   7  
LFQ  N08  C06   SING  N  N   8  
LFQ  C04  C03   SING  Y  N   9  
LFQ  C04  C05   DOUB  Y  N  10  
LFQ  C03  C02   DOUB  Y  N  11  
LFQ  C06  C05   SING  N  N  12  
LFQ  C06  N07   DOUB  N  N  13  
LFQ  C05  S01   SING  Y  N  14  
LFQ  C02  S01   SING  Y  N  15  
LFQ  C02  C15   SING  N  N  16  
LFQ  C10  H101  SING  N  N  17  
LFQ  C13  H131  SING  N  N  18  
LFQ  C15  H151  SING  N  N  19  
LFQ  C15  H013  SING  N  N  20  
LFQ  C15  H152  SING  N  N  21  
LFQ  C04  H041  SING  N  N  22  
LFQ  C11  H111  SING  N  N  23  
LFQ  C12  H121  SING  N  N  24  
LFQ  C14  H141  SING  N  N  25  
LFQ  N07  H071  SING  N  N  26  
LFQ  N08  H081  SING  N  N  27  
LFQ  N08  H082  SING  N  N  28  
#   #
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
LFQ  InChI             InChI                 1.03   "InChI=1S/C12H12N2S/c1-8-10(7-11(15-8)12(13)14)9-5-3-2-4-6-9/h2-7H,1H3,(H3,13,14)"  
LFQ  InChIKey          InChI                 1.03   HUQORXRDKCJHHJ-UHFFFAOYSA-N  
LFQ  SMILES_CANONICAL  CACTVS                3.385  "Cc1sc(cc1c2ccccc2)C(N)=N"  
LFQ  SMILES            CACTVS                3.385  "Cc1sc(cc1c2ccccc2)C(N)=N"  
LFQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "[H]/N=C(/c1cc(c(s1)C)c2ccccc2)\N"  
LFQ  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(cc(s1)C(=N)N)c2ccccc2"  
#
_pdbx_chem_comp_identifier.comp_id          LFQ
_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-methyl-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
LFQ  "Create component"  2019-08-13  EBI   
LFQ  "Initial release"   2020-06-17  RCSB  
##
