data_LCT
#

_chem_comp.id                                   LCT
_chem_comp.name                                 "N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H8 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                    2013-07-24
_chem_comp.pdbx_modified_date                   2020-02-14
_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                       264.261
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LCT
_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       3WIK
_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
LCT  C1   C1   C   0  1  Y  N  N  -11.289   3.646  -12.105  -3.092   1.138  -0.002  C1   LCT   1  
LCT  C2   C2   C   0  1  Y  N  N  -11.885   3.335  -13.341  -3.789  -0.057  -0.001  C2   LCT   2  
LCT  C3   C3   C   0  1  Y  N  N  -12.327   4.405  -14.164  -3.109  -1.262   0.001  C3   LCT   3  
LCT  C4   C4   C   0  1  Y  N  N  -12.173   5.759  -13.808  -1.729  -1.278   0.001  C4   LCT   4  
LCT  C5   C5   C   0  1  Y  N  N  -11.578   6.078  -12.583  -1.020  -0.076  -0.001  C5   LCT   5  
LCT  C6   C6   C   0  1  Y  N  N  -11.138   5.009  -11.739  -1.713   1.136  -0.002  C6   LCT   6  
LCT  O34  O34  O   0  1  N  N  N  -10.526   9.671   -7.998   4.925  -1.387  -0.000  O34  LCT   7  
LCT  C32  C32  C   0  1  N  N  N  -10.201  10.605   -8.700   5.191  -0.203  -0.001  C32  LCT   8  
LCT  C36  C36  C   0  1  N  N  N   -9.612  11.863   -8.107   6.630   0.245  -0.002  C36  LCT   9  
LCT  N30  N30  N   0  1  N  N  N  -10.347  10.611  -10.033   4.201   0.711  -0.002  N30  LCT  10  
LCT  C22  C22  C   0  1  Y  N  N  -10.822   9.648  -10.910   2.874   0.298  -0.001  C22  LCT  11  
LCT  N23  N23  N   0  1  Y  N  N  -11.398   9.858  -12.110   2.467  -0.937   0.001  N23  LCT  12  
LCT  N24  N24  N   0  1  Y  N  N  -11.766   8.630  -12.881   1.221  -1.144   0.001  N24  LCT  13  
LCT  S21  S21  S   0  1  Y  N  N  -10.749   7.999  -10.833   1.509   1.331   0.005  S21  LCT  14  
LCT  C19  C19  C   0  1  Y  N  N  -11.449   7.454  -12.270   0.458  -0.086  -0.001  C19  LCT  15  
LCT  N13  N13  N   1  1  N  N  N  -12.119   1.999  -13.795  -5.269  -0.047  -0.001  N13  LCT  16  
LCT  O15  O15  O  -1  1  N  N  N  -13.002   1.814  -14.654  -5.871   1.012  -0.002  O15  LCT  17  
LCT  O17  O17  O   0  1  N  N  N  -11.521   1.015  -13.317  -5.885  -1.098   0.001  O17  LCT  18  
LCT  H1   H1   H   0  1  N  N  N  -10.952   2.860  -11.445  -3.630   2.075  -0.007  H1   LCT  19  
LCT  H2   H2   H   0  1  N  N  N  -12.802   4.170  -15.105  -3.658  -2.191   0.003  H2   LCT  20  
LCT  H3   H3   H   0  1  N  N  N  -12.510   6.541  -14.472  -1.199  -2.219   0.002  H3   LCT  21  
LCT  H4   H4   H   0  1  N  N  N  -10.676   5.247  -10.792  -1.170   2.070  -0.004  H4   LCT  22  
LCT  H5   H5   H   0  1  N  N  N   -9.548  11.759   -7.014   6.977   0.352  -1.030  H5   LCT  23  
LCT  H6   H6   H   0  1  N  N  N   -8.605  12.026   -8.519   6.713   1.203   0.511  H6   LCT  24  
LCT  H7   H7   H   0  1  N  N  N  -10.253  12.721   -8.357   7.242  -0.496   0.512  H7   LCT  25  
LCT  H8   H8   H   0  1  N  N  N  -10.062  11.463  -10.473   4.414   1.657  -0.003  H8   LCT  26  
#   #
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
LCT  C1   C2   DOUB  Y  N   1  
LCT  C1   C6   SING  Y  N   2  
LCT  C2   C3   SING  Y  N   3  
LCT  C2   N13  SING  N  N   4  
LCT  C3   C4   DOUB  Y  N   5  
LCT  C4   C5   SING  Y  N   6  
LCT  C5   C6   DOUB  Y  N   7  
LCT  C5   C19  SING  N  N   8  
LCT  O34  C32  DOUB  N  N   9  
LCT  C32  C36  SING  N  N  10  
LCT  C32  N30  SING  N  N  11  
LCT  N30  C22  SING  N  N  12  
LCT  C22  N23  DOUB  Y  N  13  
LCT  C22  S21  SING  Y  N  14  
LCT  N23  N24  SING  Y  N  15  
LCT  N24  C19  DOUB  Y  N  16  
LCT  S21  C19  SING  Y  N  17  
LCT  N13  O15  SING  N  N  18  
LCT  N13  O17  DOUB  N  N  19  
LCT  C1   H1   SING  N  N  20  
LCT  C3   H2   SING  N  N  21  
LCT  C4   H3   SING  N  N  22  
LCT  C6   H4   SING  N  N  23  
LCT  C36  H5   SING  N  N  24  
LCT  C36  H6   SING  N  N  25  
LCT  C36  H7   SING  N  N  26  
LCT  N30  H8   SING  N  N  27  
#   #
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
LCT  SMILES            ACDLabs               12.01  "O=C(Nc1nnc(s1)c2ccc([N+]([O-])=O)cc2)C"  
LCT  InChI             InChI                 1.03   "InChI=1S/C10H8N4O3S/c1-6(15)11-10-13-12-9(18-10)7-2-4-8(5-3-7)14(16)17/h2-5H,1H3,(H,11,13,15)"  
LCT  InChIKey          InChI                 1.03   KTJUGKNFZGGFIC-UHFFFAOYSA-N  
LCT  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)Nc1sc(nn1)c2ccc(cc2)[N+]([O-])=O"  
LCT  SMILES            CACTVS                3.385  "CC(=O)Nc1sc(nn1)c2ccc(cc2)[N+]([O-])=O"  
LCT  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "CC(=O)Nc1nnc(s1)c2ccc(cc2)[N+](=O)[O-]"  
LCT  SMILES            "OpenEye OEToolkits"  1.7.6  "CC(=O)Nc1nnc(s1)c2ccc(cc2)[N+](=O)[O-]"  
#   #
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
LCT  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide"  
LCT  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
LCT  "Create component"    2013-07-24  PDBJ  
LCT  "Other modification"  2013-10-03  PDBJ  
LCT  "Initial release"     2014-11-05  RCSB  
LCT  "Other modification"  2020-02-14  RCSB  
##
