data_ESI
# 
_chem_comp.id                                    ESI 
_chem_comp.name                                  "4-IODOBENZO[B]THIOPHENE-2-CARBOXAMIDINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8 I 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                        303.143 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ESI 
_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        1C5X 
_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 
ESI C0   C0   C 0 1 N N N 7.951  -0.983 25.911 3.472  -1.498 0.004  C0   ESI 1  
ESI C1   C1   C 0 1 Y N N 8.293  0.288  25.505 2.504  -0.390 0.016  C1   ESI 2  
ESI N1   N1   N 0 1 N N N 7.307  -1.162 27.029 3.151  -2.670 0.556  N1   ESI 3  
ESI N2   N2   N 1 1 N N N 8.342  -1.950 25.129 4.670  -1.332 -0.560 N2   ESI 4  
ESI S2   S2   S 0 1 Y N N 9.026  0.661  23.854 2.824  1.366  0.052  S2   ESI 5  
ESI C3   C3   C 0 1 Y N N 9.172  2.380  24.151 1.143  1.934  0.048  C3   ESI 6  
ESI C4   C4   C 0 1 Y N N 8.664  2.627  25.455 0.391  0.736  0.018  C4   ESI 7  
ESI C5   C5   C 0 1 Y N N 8.229  1.518  26.137 1.147  -0.450 -0.004 C5   ESI 8  
ESI C6   C6   C 0 1 Y N N 9.655  3.399  23.352 0.546  3.176  0.065  C6   ESI 9  
ESI C7   C7   C 0 1 Y N N 9.644  4.692  23.840 -0.832 3.269  0.054  C7   ESI 10 
ESI C8   C8   C 0 1 Y N N 9.155  4.954  25.136 -1.596 2.109  0.025  C8   ESI 11 
ESI C9   C9   C 0 1 Y N N 8.672  3.930  25.934 -1.021 0.878  0.008  C9   ESI 12 
ESI I9   I9   I 0 1 N N N 8.032  4.527  27.812 -2.233 -0.830 -0.036 I9   ESI 13 
ESI HH11 1HH1 H 0 0 N N N 7.135  -0.346 27.590 3.789  -3.401 0.548  HH11 ESI 14 
ESI HH12 2HH1 H 0 0 N N N 6.998  -2.034 27.395 2.280  -2.791 0.966  HH12 ESI 15 
ESI HH21 1HH2 H 0 0 N N N 8.899  -1.715 24.313 4.903  -0.480 -0.961 HH21 ESI 16 
ESI HH22 2HH2 H 0 0 N N N 8.187  -2.912 25.288 5.309  -2.062 -0.564 HH22 ESI 17 
ESI H5   H5   H 0 1 N N N 7.836  1.620  27.139 0.649  -1.408 -0.032 H5   ESI 18 
ESI H6   H6   H 0 1 N N N 10.015 3.184  22.360 1.151  4.070  0.088  H6   ESI 19 
ESI H7   H7   H 0 1 N N N 10.016 5.504  23.232 -1.312 4.236  0.068  H7   ESI 20 
ESI H8   H8   H 0 1 N N N 9.159  5.955  25.518 -2.673 2.188  0.017  H8   ESI 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 
ESI C0 C1   SING N N 1  
ESI C0 N1   SING N N 2  
ESI C0 N2   DOUB N N 3  
ESI C1 S2   SING Y N 4  
ESI C1 C5   DOUB Y N 5  
ESI N1 HH11 SING N N 6  
ESI N1 HH12 SING N N 7  
ESI N2 HH21 SING N N 8  
ESI N2 HH22 SING N N 9  
ESI S2 C3   SING Y N 10 
ESI C3 C4   DOUB Y N 11 
ESI C3 C6   SING Y N 12 
ESI C4 C5   SING Y N 13 
ESI C4 C9   SING Y N 14 
ESI C5 H5   SING N N 15 
ESI C6 C7   DOUB Y N 16 
ESI C6 H6   SING N N 17 
ESI C7 C8   SING Y N 18 
ESI C7 H7   SING N N 19 
ESI C8 C9   DOUB Y N 20 
ESI C8 H8   SING N N 21 
ESI C9 I9   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 
ESI SMILES           ACDLabs              10.04 "Ic1cccc2sc(cc12)\C(=[NH2+])N"                                              
ESI SMILES_CANONICAL CACTVS               3.341 "NC(=[NH2+])c1sc2cccc(I)c2c1"                                               
ESI SMILES           CACTVS               3.341 "NC(=[NH2+])c1sc2cccc(I)c2c1"                                               
ESI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc(s2)C(=[NH2+])N)c(c1)I"                                           
ESI SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc(s2)C(=[NH2+])N)c(c1)I"                                           
ESI InChI            InChI                1.03  "InChI=1S/C9H7IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)/p+1" 
ESI InChIKey         InChI                1.03  YERQOXAYAFWFEJ-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 
ESI "SYSTEMATIC NAME" ACDLabs              10.04 "amino(4-iodo-1-benzothiophen-2-yl)methaniminium"         
ESI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[amino-(4-iodo-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 
ESI "Create component"  2000-01-14 EBI  
ESI "Modify descriptor" 2011-06-04 RCSB 
# 
