data_K6N # _chem_comp.id K6N _chem_comp.name "7-(3-azanyl-4-methyl-pyrazol-1-yl)-1-benzothiophene-2-carboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-30 _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 271.341 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K6N _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 6RK8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 K6N C10 C1 C 0 1 Y N N -18.019 -21.303 -3.982 -0.099 3.500 -0.006 C10 K6N 1 K6N C15 C2 C 0 1 Y N N -20.214 -22.805 -9.149 3.041 -1.470 -0.002 C15 K6N 2 K6N C17 C3 C 0 1 Y N N -19.963 -23.447 -7.034 3.184 0.755 0.002 C17 K6N 3 K6N C02 C4 C 0 1 Y N N -19.469 -20.022 -6.094 -0.527 0.753 0.001 C02 K6N 4 K6N C03 C5 C 0 1 Y N N -19.008 -19.279 -5.035 -1.619 1.628 0.002 C03 K6N 5 K6N C04 C6 C 0 1 Y N N -19.333 -17.915 -5.115 -2.852 0.951 0.001 C04 K6N 6 K6N C05 C7 C 0 1 Y N N -20.058 -17.502 -6.266 -2.777 -0.382 -0.001 C05 K6N 7 K6N C06 C8 C 0 1 N N N -20.508 -16.060 -6.576 -3.942 -1.286 -0.004 C06 K6N 8 K6N C09 C9 C 0 1 Y N N -18.281 -19.886 -3.959 -1.372 3.022 -0.007 C09 K6N 9 K6N C11 C10 C 0 1 Y N N -18.484 -22.047 -5.047 0.985 2.633 -0.001 C11 K6N 10 K6N C12 C11 C 0 1 Y N N -19.196 -21.436 -6.101 0.779 1.267 0.003 C12 K6N 11 K6N C16 C12 C 0 1 Y N N -20.338 -23.884 -8.299 3.924 -0.377 0.000 C16 K6N 12 K6N C18 C13 C 0 1 N N N -20.805 -25.286 -8.680 5.429 -0.453 0.001 C18 K6N 13 K6N N07 N1 N 0 1 N N N -21.174 -15.794 -7.560 -5.150 -0.794 -0.003 N07 K6N 14 K6N N08 N2 N 0 1 N N N -20.063 -14.999 -5.657 -3.753 -2.653 -0.006 N08 K6N 15 K6N N13 N3 N 0 1 Y N N -19.630 -22.185 -7.132 1.875 0.394 0.001 N13 K6N 16 K6N N14 N4 N 0 1 Y N N -19.789 -21.772 -8.437 1.813 -1.005 -0.002 N14 K6N 17 K6N N19 N5 N 0 1 N N N -20.516 -22.826 -10.560 3.407 -2.820 -0.010 N19 K6N 18 K6N S01 S1 S 0 1 Y N N -20.308 -18.915 -7.216 -1.104 -0.909 0.014 S01 K6N 19 K6N H1 H1 H 0 1 N N N -17.469 -21.774 -3.181 0.070 4.567 -0.013 H1 K6N 20 K6N H2 H2 H 0 1 N N N -19.949 -24.042 -6.133 3.566 1.765 0.005 H2 K6N 21 K6N H3 H3 H 0 1 N N N -19.047 -17.216 -4.343 -3.796 1.475 0.002 H3 K6N 22 K6N H4 H4 H 0 1 N N N -17.931 -19.284 -3.134 -2.203 3.712 -0.016 H4 K6N 23 K6N H5 H5 H 0 1 N N N -18.301 -23.111 -5.074 1.990 3.027 0.000 H5 K6N 24 K6N H6 H6 H 0 1 N N N -19.937 -25.896 -8.971 5.792 -0.468 -1.027 H6 K6N 25 K6N H7 H7 H 0 1 N N N -21.308 -25.751 -7.819 5.836 0.417 0.517 H7 K6N 26 K6N H8 H8 H 0 1 N N N -21.507 -25.222 -9.524 5.747 -1.361 0.512 H8 K6N 27 K6N H9 H9 H 0 1 N N N -21.355 -14.813 -7.636 -5.916 -1.389 -0.005 H9 K6N 28 K6N H10 H10 H 0 1 N N N -19.492 -15.227 -4.869 -2.855 -3.019 -0.006 H10 K6N 29 K6N H11 H11 H 0 1 N N N -20.332 -14.050 -5.821 -4.519 -3.248 -0.007 H11 K6N 30 K6N H12 H12 H 0 1 N N N -20.356 -21.919 -10.949 2.723 -3.508 -0.015 H12 K6N 31 K6N H13 H13 H 0 1 N N N -19.928 -23.493 -11.017 4.345 -3.069 -0.010 H13 K6N 32 # # 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 K6N N19 C15 SING N N 1 K6N C15 N14 DOUB Y N 2 K6N C15 C16 SING Y N 3 K6N C18 C16 SING N N 4 K6N N14 N13 SING Y N 5 K6N C16 C17 DOUB Y N 6 K6N N07 C06 DOUB N N 7 K6N S01 C05 SING Y N 8 K6N S01 C02 SING Y N 9 K6N N13 C17 SING Y N 10 K6N N13 C12 SING N N 11 K6N C06 C05 SING N N 12 K6N C06 N08 SING N N 13 K6N C05 C04 DOUB Y N 14 K6N C12 C02 DOUB Y N 15 K6N C12 C11 SING Y N 16 K6N C02 C03 SING Y N 17 K6N C04 C03 SING Y N 18 K6N C11 C10 DOUB Y N 19 K6N C03 C09 DOUB Y N 20 K6N C10 C09 SING Y N 21 K6N C10 H1 SING N N 22 K6N C17 H2 SING N N 23 K6N C04 H3 SING N N 24 K6N C09 H4 SING N N 25 K6N C11 H5 SING N N 26 K6N C18 H6 SING N N 27 K6N C18 H7 SING N N 28 K6N C18 H8 SING N N 29 K6N N07 H9 SING N N 30 K6N N08 H10 SING N N 31 K6N N08 H11 SING N N 32 K6N N19 H12 SING N N 33 K6N N19 H13 SING N N 34 # # 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 K6N InChI InChI 1.03 "InChI=1S/C13H13N5S/c1-7-6-18(17-13(7)16)9-4-2-3-8-5-10(12(14)15)19-11(8)9/h2-6H,1H3,(H3,14,15)(H2,16,17)" K6N InChIKey InChI 1.03 WSXJHZMHUGMEOM-UHFFFAOYSA-N K6N SMILES_CANONICAL CACTVS 3.385 "Cc1cn(nc1N)c2cccc3cc(sc23)C(N)=N" K6N SMILES CACTVS 3.385 "Cc1cn(nc1N)c2cccc3cc(sc23)C(N)=N" K6N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\c1cc2cccc(c2s1)n3cc(c(n3)N)C)/N" K6N SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cn(nc1N)c2cccc3c2sc(c3)C(=N)N" # _pdbx_chem_comp_identifier.comp_id K6N _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 "7-(3-azanyl-4-methyl-pyrazol-1-yl)-1-benzothiophene-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 K6N "Create component" 2019-04-30 PDBE K6N "Initial release" 2020-06-17 RCSB ##