data_YBZ
# 
_chem_comp.id                                    YBZ 
_chem_comp.name                                  "(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H7 N3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-13 
_chem_comp.pdbx_modified_date                    2023-07-21 
_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                        189.237 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YBZ 
_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        8PDI 
_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 
YBZ C1 C1 C 0 1 N N N -32.450 10.188 4.305 3.852  -0.450 0.001  C1 YBZ 1  
YBZ C2 C2 C 0 1 Y N N -33.778 9.918  4.858 2.433  -0.068 0.002  C2 YBZ 2  
YBZ N1 N1 N 0 1 Y N N -34.239 9.486  6.032 1.963  1.154  0.002  N1 YBZ 3  
YBZ N2 N2 N 0 1 Y N N -35.611 9.322  5.979 0.706  1.270  0.001  N2 YBZ 4  
YBZ C3 C3 C 0 1 Y N N -36.101 9.566  4.785 -0.003 0.171  0.001  C3 YBZ 5  
YBZ C4 C4 C 0 1 Y N N -37.453 9.356  4.266 -1.479 0.101  0.001  C4 YBZ 6  
YBZ C5 C5 C 0 1 Y N N -37.616 9.242  2.881 -2.122 -1.138 0.005  C5 YBZ 7  
YBZ C6 C6 C 0 1 Y N N -38.876 9.096  2.318 -3.500 -1.197 0.005  C6 YBZ 8  
YBZ C7 C7 C 0 1 Y N N -39.974 9.092  3.127 -4.245 -0.031 -0.001 C7 YBZ 9  
YBZ C8 C8 C 0 1 Y N N -39.826 9.226  4.495 -3.615 1.201  -0.006 C8 YBZ 10 
YBZ C9 C9 C 0 1 Y N N -38.575 9.376  5.079 -2.237 1.273  0.001  C9 YBZ 11 
YBZ S1 S1 S 0 1 Y N N -35.005 10.200 3.694 1.058  -1.173 -0.006 S1 YBZ 12 
YBZ N3 N3 N 0 1 N N N -31.564 10.899 4.962 4.769  0.465  0.001  N3 YBZ 13 
YBZ H1 H1 H 0 1 N N N -32.193 9.793  3.333 4.130  -1.494 0.005  H1 YBZ 14 
YBZ H2 H2 H 0 1 N N N -36.747 9.268  2.240 -1.541 -2.049 0.009  H2 YBZ 15 
YBZ H3 H3 H 0 1 N N N -38.986 8.987  1.249 -3.999 -2.155 0.009  H3 YBZ 16 
YBZ H4 H4 H 0 1 N N N -40.960 8.984  2.699 -5.324 -0.082 -0.002 H4 YBZ 17 
YBZ H5 H5 H 0 1 N N N -40.704 9.214  5.124 -4.202 2.107  -0.010 H5 YBZ 18 
YBZ H6 H6 H 0 1 N N N -38.478 9.506  6.147 -1.746 2.235  0.002  H6 YBZ 19 
YBZ H7 H7 H 0 1 N N N -30.708 10.994 4.453 5.706  0.213  0.001  H7 YBZ 20 
# 
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 
YBZ C6 C5 DOUB Y N 1  
YBZ C6 C7 SING Y N 2  
YBZ C5 C4 SING Y N 3  
YBZ C7 C8 DOUB Y N 4  
YBZ S1 C3 SING Y N 5  
YBZ S1 C2 SING Y N 6  
YBZ C4 C3 SING N N 7  
YBZ C4 C9 DOUB Y N 8  
YBZ C1 C2 SING N N 9  
YBZ C1 N3 DOUB N N 10 
YBZ C8 C9 SING Y N 11 
YBZ C3 N2 DOUB Y N 12 
YBZ C2 N1 DOUB Y N 13 
YBZ N2 N1 SING Y N 14 
YBZ C1 H1 SING N N 15 
YBZ C5 H2 SING N N 16 
YBZ C6 H3 SING N N 17 
YBZ C7 H4 SING N N 18 
YBZ C8 H5 SING N N 19 
YBZ C9 H6 SING N N 20 
YBZ N3 H7 SING N N 21 
# 
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 
YBZ InChI            InChI                1.06  "InChI=1S/C9H7N3S/c10-6-8-11-12-9(13-8)7-4-2-1-3-5-7/h1-6,10H/b10-6-" 
YBZ InChIKey         InChI                1.06  QVNBGQAFZXYKBT-POHAHGRESA-N                                           
YBZ SMILES_CANONICAL CACTVS               3.385 "N=Cc1sc(nn1)c2ccccc2"                                                
YBZ SMILES           CACTVS               3.385 "N=Cc1sc(nn1)c2ccccc2"                                                
YBZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C\c1nnc(s1)c2ccccc2"                                           
YBZ SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2nnc(s2)C=N"                                              
# 
_pdbx_chem_comp_identifier.comp_id           YBZ 
_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-phenyl-1,3,4-thiadiazol-2-yl)methanimine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YBZ "Create component" 2023-06-13 PDBE 
YBZ "Initial release"  2023-07-26 RCSB 
# 
