data_ESP
# 
_chem_comp.id                                    ESP 
_chem_comp.name                                  THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 N3 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                    2008-10-14 
_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                        178.234 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ESP 
_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        1C5T 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
ESP C0   C0   C 0 1 N N N 46.035 18.312 54.297 -2.805 -0.256 0.021  C0   ESP 1  
ESP C1   C1   C 0 1 Y N N 45.691 19.340 53.441 -1.342 -0.105 0.007  C1   ESP 2  
ESP N1   N1   N 0 1 N N N 46.787 18.603 55.310 -3.574 0.726  0.497  N1   ESP 3  
ESP N2   N2   N 1 1 N N N 45.595 17.117 54.030 -3.365 -1.376 -0.443 N2   ESP 4  
ESP S2   S2   S 0 1 Y N N 44.872 18.981 51.886 -0.380 1.390  -0.148 S2   ESP 5  
ESP C3   C3   C 0 1 Y N N 44.783 20.675 51.406 1.240  0.666  -0.068 C3   ESP 6  
ESP C4   C4   C 0 1 Y N N 45.374 21.396 52.437 0.970  -0.717 0.077  C4   ESP 7  
ESP C5   C5   C 0 1 Y N N 45.855 20.703 53.526 -0.391 -1.069 0.117  C5   ESP 8  
ESP N6   N6   N 0 1 Y N N 44.281 21.193 50.303 2.461  1.148  -0.116 N6   ESP 9  
ESP C7   C7   C 0 1 Y N N 44.346 22.510 50.195 3.513  0.357  -0.030 C7   ESP 10 
ESP C8   C8   C 0 1 Y N N 44.917 23.333 51.169 3.351  -1.014 0.114  C8   ESP 11 
ESP C9   C9   C 0 1 Y N N 45.439 22.766 52.318 2.105  -1.565 0.169  C9   ESP 12 
ESP HH11 1HH1 H 0 0 N N N 47.081 19.569 55.382 -3.167 1.539  0.834  HH11 ESP 13 
ESP HH12 2HH1 H 0 0 N N N 47.015 17.991 56.050 -4.539 0.628  0.502  HH12 ESP 14 
ESP HH21 1HH2 H 0 0 N N N 45.114 16.990 53.148 -4.330 -1.475 -0.435 HH21 ESP 15 
ESP HH22 2HH2 H 0 0 N N N 45.797 16.314 54.561 -2.807 -2.089 -0.789 HH22 ESP 16 
ESP H5   H5   H 0 1 N N N 46.325 21.189 54.367 -0.679 -2.103 0.230  H5   ESP 17 
ESP H7   H7   H 0 1 N N N 43.944 22.972 49.307 4.506  0.778  -0.072 H7   ESP 18 
ESP H8   H8   H 0 1 N N N 44.947 24.402 51.027 4.221  -1.650 0.184  H8   ESP 19 
ESP H9   H9   H 0 1 N N N 45.885 23.377 53.084 1.983  -2.632 0.280  H9   ESP 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 
ESP C0 C1   SING N N 1  
ESP C0 N1   SING N N 2  
ESP C0 N2   DOUB N N 3  
ESP C1 S2   SING Y N 4  
ESP C1 C5   DOUB Y N 5  
ESP N1 HH11 SING N N 6  
ESP N1 HH12 SING N N 7  
ESP N2 HH21 SING N N 8  
ESP N2 HH22 SING N N 9  
ESP S2 C3   SING Y N 10 
ESP C3 C4   DOUB Y N 11 
ESP C3 N6   SING Y N 12 
ESP C4 C5   SING Y N 13 
ESP C4 C9   SING Y N 14 
ESP C5 H5   SING N N 15 
ESP N6 C7   DOUB Y N 16 
ESP C7 C8   SING Y N 17 
ESP C7 H7   SING N N 18 
ESP C8 C9   DOUB Y N 19 
ESP C8 H8   SING N N 20 
ESP C9 H9   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 
ESP SMILES           ACDLabs              10.04 n1cccc2c1sc(c2)\C(=[NH2+])N                                                              
ESP InChI            InChI                1.02b InChI=1/C8H7N3S/c9-7(10)6-4-5-2-1-3-11-8(5)12-6/h1-4H,(H3,9,10)/p+1/fC8H8N3S/h9-10H2/q+1 
ESP InChIKey         InChI                1.02b GZEJMYFXZMUAEC-NRWPPWPKCZ                                                                
ESP SMILES_CANONICAL CACTVS               3.341 NC(=[NH2+])c1sc2ncccc2c1                                                                 
ESP SMILES           CACTVS               3.341 NC(=[NH2+])c1sc2ncccc2c1                                                                 
ESP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2cc(sc2nc1)C(=[NH2+])N                                                               
ESP SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2cc(sc2nc1)C(=[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 
ESP "SYSTEMATIC NAME" ACDLabs              10.04 amino(thieno[2,3-b]pyridin-2-yl)methaniminium        
ESP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (amino-thieno[5,4-b]pyridin-2-yl-methylidene)azanium 
# 
