data_8M2
# 
_chem_comp.id                                    8M2 
_chem_comp.name                                  "[azanyl(thiophen-3-yl)methylidene]azanium" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H7 N2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2017-02-10 
_chem_comp.pdbx_modified_date                    2018-02-23 
_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                        127.187 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8M2 
_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        5N3C 
_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 
8M2 C4   C1 C 0 1 Y N N -13.691 25.708 -26.003 0.535  -0.993 0.211  C4   8M2 1  
8M2 S1   S1 S 0 1 Y N N -14.127 27.348 -26.141 2.164  -0.502 0.112  S1   8M2 2  
8M2 C5   C2 C 0 1 Y N N -12.554 27.782 -26.697 1.721  1.160  -0.234 C5   8M2 3  
8M2 C3   C3 C 0 1 Y N N -11.745 26.701 -26.760 0.400  1.293  -0.265 C3   8M2 4  
8M2 C1   C4 C 0 1 Y N N -12.389 25.484 -26.367 -0.300 0.055  -0.014 C1   8M2 5  
8M2 C2   C5 C 0 1 N N N -11.733 24.209 -26.388 -1.769 -0.058 0.004  C2   8M2 6  
8M2 N2   N1 N 0 1 N N N -10.422 24.164 -26.379 -2.355 -1.202 -0.353 N2   8M2 7  
8M2 N1   N2 N 1 1 N N N -12.442 23.109 -26.436 -2.514 0.983  0.380  N1   8M2 8  
8M2 HC4  H1 H 0 1 N N N -14.364 24.933 -25.667 0.210  -2.002 0.419  HC4  8M2 9  
8M2 HC5  H2 H 0 1 N N N -12.254 28.786 -26.960 2.424  1.963  -0.399 HC5  8M2 10 
8M2 HC3  H3 H 0 1 N N N -10.713 26.750 -27.076 -0.100 2.230  -0.461 HC3  8M2 11 
8M2 HN21 H4 H 0 0 N N N -9.893  25.012 -26.358 -1.813 -1.960 -0.626 HN21 8M2 12 
8M2 HN22 H5 H 0 0 N N N -9.952  23.282 -26.393 -3.322 -1.277 -0.341 HN22 8M2 13 
8M2 HN1  H6 H 0 1 N N N -13.441 23.158 -26.458 -3.481 0.909  0.392  HN1  8M2 14 
8M2 H1   H7 H 0 1 N N N -11.985 22.220 -26.451 -2.088 1.815  0.640  H1   8M2 15 
# 
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 
8M2 C3 C5   DOUB Y N 1  
8M2 C3 C1   SING Y N 2  
8M2 C5 S1   SING Y N 3  
8M2 N1 C2   DOUB N N 4  
8M2 C2 N2   SING N N 5  
8M2 C2 C1   SING N N 6  
8M2 C1 C4   DOUB Y N 7  
8M2 S1 C4   SING Y N 8  
8M2 C4 HC4  SING N N 9  
8M2 C5 HC5  SING N N 10 
8M2 C3 HC3  SING N N 11 
8M2 N2 HN21 SING N N 12 
8M2 N2 HN22 SING N N 13 
8M2 N1 HN1  SING N N 14 
8M2 N1 H1   SING N N 15 
# 
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 
8M2 InChI            InChI                1.03  "InChI=1S/C5H6N2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H3,6,7)/p+1" 
8M2 InChIKey         InChI                1.03  JKCKRNYECSTMLV-UHFFFAOYSA-O                              
8M2 SMILES_CANONICAL CACTVS               3.385 "NC(=[NH2+])c1cscc1"                                     
8M2 SMILES           CACTVS               3.385 "NC(=[NH2+])c1cscc1"                                     
8M2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cscc1C(=[NH2+])N"                                     
8M2 SMILES           "OpenEye OEToolkits" 2.0.6 "c1cscc1C(=[NH2+])N"                                     
# 
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 
8M2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[azanyl(thiophen-3-yl)methylidene]azanium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8M2 "Create component" 2017-02-10 EBI  
8M2 "Initial release"  2018-02-28 RCSB 
# 
