data_ESX
# 
_chem_comp.id                                    ESX 
_chem_comp.name                                  "BENZO[B]THIOPHENE-2-CARBOXAMIDINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 N2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2000-01-14 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        177.246 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ESX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1C5S 
_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 
ESX C0   C0   C 0 1 N N N 46.067 18.178 54.256 -2.802 -0.260 0.020  C0   ESX 1  
ESX C1   C1   C 0 1 Y N N 45.875 19.215 53.387 -1.339 -0.103 0.007  C1   ESX 2  
ESX N1   N1   N 0 1 N N N 46.576 18.409 55.425 -3.357 -1.381 -0.446 N1   ESX 3  
ESX N2   N2   N 1 1 N N N 45.731 17.005 53.817 -3.575 0.717  0.498  N2   ESX 4  
ESX S2   S2   S 0 1 Y N N 45.068 18.964 51.718 -0.384 1.397  -0.145 S2   ESX 5  
ESX C3   C3   C 0 1 Y N N 45.206 20.670 51.284 1.237  0.678  -0.068 C3   ESX 6  
ESX C4   C4   C 0 1 Y N N 45.811 21.338 52.340 0.977  -0.706 0.075  C4   ESX 7  
ESX C5   C5   C 0 1 Y N N 46.170 20.566 53.450 -0.383 -1.062 0.114  C5   ESX 8  
ESX C6   C6   C 0 1 Y N N 44.803 21.306 50.123 2.519  1.183  -0.117 C6   ESX 9  
ESX C7   C7   C 0 1 Y N N 45.005 22.667 49.990 3.594  0.322  -0.025 C7   ESX 10 
ESX C8   C8   C 0 1 Y N N 45.613 23.370 51.024 3.367  -1.042 0.115  C8   ESX 11 
ESX C9   C9   C 0 1 Y N N 46.011 22.707 52.191 2.110  -1.554 0.164  C9   ESX 12 
ESX HH11 1HH1 H 0 0 N N N 46.891 19.352 55.589 -4.321 -1.485 -0.437 HH11 ESX 13 
ESX HH12 2HH1 H 0 0 N N N 46.741 17.743 56.140 -2.795 -2.092 -0.793 HH12 ESX 14 
ESX HH21 1HH2 H 0 0 N N N 45.448 16.916 52.844 -3.172 1.532  0.837  HH21 ESX 15 
ESX HH22 2HH2 H 0 0 N N N 45.812 16.169 54.332 -4.539 0.615  0.503  HH22 ESX 16 
ESX H5   H5   H 0 1 N N N 46.645 20.999 54.314 -0.668 -2.098 0.226  H5   ESX 17 
ESX H6   H6   H 0 1 N N N 44.333 20.743 49.331 2.681  2.245  -0.226 H6   ESX 18 
ESX H7   H7   H 0 1 N N N 44.697 23.178 49.090 4.603  0.705  -0.063 H7   ESX 19 
ESX H8   H8   H 0 1 N N N 45.777 24.433 50.926 4.212  -1.711 0.186  H8   ESX 20 
ESX H9   H9   H 0 1 N N N 46.478 23.274 52.982 1.972  -2.619 0.273  H9   ESX 21 
# 
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 
ESX C0 C1   SING N N 1  
ESX C0 N1   SING N N 2  
ESX C0 N2   DOUB N N 3  
ESX C1 S2   SING Y N 4  
ESX C1 C5   DOUB Y N 5  
ESX N1 HH11 SING N N 6  
ESX N1 HH12 SING N N 7  
ESX N2 HH21 SING N N 8  
ESX N2 HH22 SING N N 9  
ESX S2 C3   SING Y N 10 
ESX C3 C4   DOUB Y N 11 
ESX C3 C6   SING Y N 12 
ESX C4 C5   SING Y N 13 
ESX C4 C9   SING Y N 14 
ESX C5 H5   SING N N 15 
ESX C6 C7   DOUB Y N 16 
ESX C6 H6   SING N N 17 
ESX C7 C8   SING Y N 18 
ESX C7 H7   SING N N 19 
ESX C8 C9   DOUB Y N 20 
ESX C8 H8   SING N N 21 
ESX C9 H9   SING N N 22 
# 
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 
ESX SMILES           ACDLabs              10.04 "s2c1ccccc1cc2\C(=[NH2+])N"                                             
ESX SMILES_CANONICAL CACTVS               3.341 "NC(=[NH2+])c1sc2ccccc2c1"                                              
ESX SMILES           CACTVS               3.341 "NC(=[NH2+])c1sc2ccccc2c1"                                              
ESX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cc(s2)C(=[NH2+])N"                                          
ESX SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cc(s2)C(=[NH2+])N"                                          
ESX InChI            InChI                1.03  "InChI=1S/C9H8N2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H3,10,11)/p+1" 
ESX InChIKey         InChI                1.03  JZWDLUGQTRKBNA-UHFFFAOYSA-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 
ESX "SYSTEMATIC NAME" ACDLabs              10.04 "amino(1-benzothiophen-2-yl)methaniminium"         
ESX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[amino-(1-benzothiophen-2-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 
ESX "Create component"  2000-01-14 EBI  
ESX "Modify descriptor" 2011-06-04 RCSB 
# 
