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 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 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 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" ESP InChI InChI 1.03 "InChI=1S/C8H7N3S/c9-7(10)6-4-5-2-1-3-11-8(5)12-6/h1-4H,(H3,9,10)/p+1" ESP InChIKey InChI 1.03 GZEJMYFXZMUAEC-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ESP "Create component" 2000-01-14 RCSB ESP "Modify descriptor" 2011-06-04 RCSB #