data_K48 # _chem_comp.id K48 _chem_comp.name 5-azanyl-4-phenyl-thiophene-2-carboximidamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 N3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-19 _chem_comp.pdbx_modified_date 2020-06-12 _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 217.290 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K48 _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 6RL3 _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 K48 C1 C1 C 0 1 N N N 20.433 16.228 -6.640 3.208 -1.039 0.152 C1 K48 1 K48 C2 C2 C 0 1 Y N N 20.017 17.688 -6.483 1.966 -0.265 0.045 C2 K48 2 K48 C3 C3 C 0 1 Y N N 20.223 18.721 -7.383 0.721 -0.785 0.103 C3 K48 3 K48 C4 C4 C 0 1 Y N N 19.747 19.966 -6.991 -0.284 0.161 -0.024 C4 K48 4 K48 C5 C5 C 0 1 Y N N 19.871 21.077 -7.816 -1.725 -0.185 0.011 C5 K48 5 K48 C6 C6 C 0 1 Y N N 20.179 22.339 -7.332 -2.218 -1.212 -0.793 C6 K48 6 K48 C7 C7 C 0 1 Y N N 20.276 23.405 -8.220 -3.561 -1.529 -0.756 C7 K48 7 K48 N1 N1 N 0 1 N N N 21.144 15.864 -7.605 3.159 -2.338 0.307 N1 K48 8 K48 N2 N2 N 0 1 N N N 19.969 15.254 -5.666 4.429 -0.398 0.085 N2 K48 9 K48 N3 N3 N 0 1 N N N 18.505 21.097 -5.074 -0.639 2.556 -0.330 N3 K48 10 K48 C8 C8 C 0 1 Y N N 20.061 23.225 -9.574 -4.417 -0.831 0.077 C8 K48 11 K48 C9 C9 C 0 1 Y N N 19.748 21.969 -10.055 -3.933 0.189 0.877 C9 K48 12 K48 C10 C10 C 0 1 Y N N 19.650 20.903 -9.177 -2.592 0.512 0.852 C10 K48 13 K48 C11 C11 C 0 1 Y N N 19.110 19.965 -5.753 0.171 1.443 -0.184 C11 K48 14 K48 S1 S1 S 0 1 Y N N 19.180 18.354 -5.127 1.877 1.476 -0.170 S1 K48 15 K48 H1 H1 H 0 1 N N N 20.722 18.568 -8.329 0.527 -1.839 0.235 H1 K48 16 K48 H2 H2 H 0 1 N N N 20.342 22.493 -6.276 -1.551 -1.757 -1.444 H2 K48 17 K48 H3 H3 H 0 1 N N N 20.523 24.388 -7.847 -3.944 -2.324 -1.378 H3 K48 18 K48 H4 H4 H 0 1 N N N 21.320 14.880 -7.590 3.980 -2.849 0.377 H4 K48 19 K48 H6 H6 H 0 1 N N N 19.386 15.544 -4.907 4.466 0.564 -0.034 H6 K48 20 K48 H8 H7 H 0 1 N N N 18.137 20.800 -4.193 -1.604 2.457 -0.323 H8 K48 21 K48 H7 H8 H 0 1 N N N 19.196 21.805 -4.926 -0.242 3.434 -0.439 H7 K48 22 K48 H9 H9 H 0 1 N N N 20.137 24.062 -10.252 -5.467 -1.082 0.102 H9 K48 23 K48 H10 H10 H 0 1 N N N 19.580 21.819 -11.111 -4.606 0.732 1.524 H10 K48 24 K48 H11 H11 H 0 1 N N N 19.398 19.923 -9.555 -2.215 1.308 1.477 H11 K48 25 K48 H082 H12 H 0 0 N N N 20.233 14.293 -5.755 5.251 -0.909 0.155 H082 K48 26 # # 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 K48 C9 C8 DOUB Y N 1 K48 C9 C10 SING Y N 2 K48 C8 C7 SING Y N 3 K48 C10 C5 DOUB Y N 4 K48 C7 C6 DOUB Y N 5 K48 C5 C6 SING Y N 6 K48 C5 C4 SING N N 7 K48 N1 C1 DOUB N N 8 K48 C3 C4 SING Y N 9 K48 C3 C2 DOUB Y N 10 K48 C4 C11 DOUB Y N 11 K48 C1 C2 SING N N 12 K48 C1 N2 SING N N 13 K48 C2 S1 SING Y N 14 K48 C11 S1 SING Y N 15 K48 C11 N3 SING N N 16 K48 C3 H1 SING N N 17 K48 C6 H2 SING N N 18 K48 C7 H3 SING N N 19 K48 N1 H4 SING N N 20 K48 N2 H6 SING N N 21 K48 N3 H8 SING N N 22 K48 N3 H7 SING N N 23 K48 C8 H9 SING N N 24 K48 C9 H10 SING N N 25 K48 C10 H11 SING N N 26 K48 N2 H082 SING N N 27 # # 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 K48 InChI InChI 1.03 "InChI=1S/C11H11N3S/c12-10(13)9-6-8(11(14)15-9)7-4-2-1-3-5-7/h1-6H,14H2,(H3,12,13)" K48 InChIKey InChI 1.03 GRKPPKGSYOWFQV-UHFFFAOYSA-N K48 SMILES_CANONICAL CACTVS 3.385 "NC(=N)c1sc(N)c(c1)c2ccccc2" K48 SMILES CACTVS 3.385 "NC(=N)c1sc(N)c(c1)c2ccccc2" K48 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\c1cc(c(s1)N)c2ccccc2)/N" K48 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2cc(sc2N)C(=N)N" # _pdbx_chem_comp_identifier.comp_id K48 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier 5-azanyl-4-phenyl-thiophene-2-carboximidamide # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K48 "Create component" 2019-04-19 RCSB K48 "Other modification" 2019-05-03 EBI K48 "Initial release" 2020-06-17 RCSB ##