data_KM8 # _chem_comp.id KM8 _chem_comp.name "~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-07 _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 273.353 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KM8 _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 6RWU _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 KM8 C1 C1 C 0 1 N N N -19.842 -26.671 -6.274 -5.776 1.270 -0.010 C1 KM8 1 KM8 C2 C2 C 0 1 N N N -19.467 -25.273 -6.694 -4.602 0.328 0.045 C2 KM8 2 KM8 C3 C3 C 0 1 Y N N -19.990 -23.611 -8.483 -2.319 -0.163 -0.413 C3 KM8 3 KM8 C7 C4 C 0 1 Y N N -19.883 -21.200 -8.300 0.060 -0.438 -0.198 C7 KM8 4 KM8 C8 C5 C 0 1 Y N N -19.940 -22.457 -7.702 -1.051 0.391 -0.329 C8 KM8 5 KM8 C9 C6 C 0 1 Y N N -19.781 -19.985 -7.441 1.420 0.149 -0.108 C9 KM8 6 KM8 C10 C7 C 0 1 Y N N -20.269 -18.658 -7.806 2.564 -0.625 0.019 C10 KM8 7 KM8 C11 C8 C 0 1 Y N N -20.047 -17.701 -6.837 3.701 0.100 0.085 C11 KM8 8 KM8 C12 C9 C 0 1 Y N N -19.231 -19.944 -6.177 1.645 1.477 -0.147 C12 KM8 9 KM8 C13 C10 C 0 1 N N N -20.409 -16.291 -6.877 5.057 -0.457 0.220 C13 KM8 10 KM8 O O1 O 0 1 N N N -18.747 -24.551 -6.001 -4.703 -0.735 0.619 O KM8 11 KM8 C C11 C 0 1 N N N -20.360 -26.750 -4.844 -6.963 0.650 0.731 C KM8 12 KM8 N N1 N 0 1 N N N -20.025 -24.889 -7.872 -3.438 0.667 -0.545 N KM8 13 KM8 C6 C12 C 0 1 Y N N -19.920 -21.104 -9.691 -0.109 -1.820 -0.151 C6 KM8 14 KM8 C5 C13 C 0 1 Y N N -20.018 -22.249 -10.468 -1.375 -2.365 -0.240 C5 KM8 15 KM8 C4 C14 C 0 1 Y N N -20.060 -23.502 -9.871 -2.478 -1.543 -0.370 C4 KM8 16 KM8 S S1 S 0 1 Y N N -19.275 -18.382 -5.454 3.313 1.811 -0.016 S KM8 17 KM8 N2 N2 N 0 1 N N N -21.067 -15.860 -7.953 5.228 -1.750 0.285 N2 KM8 18 KM8 N1 N3 N 0 1 N N N -20.114 -15.445 -5.967 6.147 0.388 0.277 N1 KM8 19 KM8 H1 H1 H 0 1 N N N -20.626 -27.041 -6.951 -5.507 2.215 0.463 H1 KM8 20 KM8 H2 H2 H 0 1 N N N -18.952 -27.312 -6.359 -6.050 1.449 -1.049 H2 KM8 21 KM8 H3 H3 H 0 1 N N N -19.946 -22.538 -6.625 -0.925 1.464 -0.366 H3 KM8 22 KM8 H4 H4 H 0 1 N N N -20.757 -18.446 -8.746 2.547 -1.704 0.060 H4 KM8 23 KM8 H5 H5 H 0 1 N N N -18.812 -20.810 -5.687 0.875 2.228 -0.247 H5 KM8 24 KM8 H6 H6 H 0 1 N N N -20.614 -27.793 -4.603 -7.812 1.331 0.691 H6 KM8 25 KM8 H7 H7 H 0 1 N N N -19.583 -26.393 -4.152 -7.232 -0.295 0.258 H7 KM8 26 KM8 H8 H8 H 0 1 N N N -21.257 -26.121 -4.744 -6.688 0.470 1.770 H8 KM8 27 KM8 H9 H9 H 0 1 N N N -20.523 -25.598 -8.371 -3.376 1.485 -1.061 H9 KM8 28 KM8 H10 H10 H 0 1 N N N -19.872 -20.135 -10.165 0.751 -2.466 -0.050 H10 KM8 29 KM8 H11 H11 H 0 1 N N N -20.062 -22.165 -11.544 -1.503 -3.437 -0.208 H11 KM8 30 KM8 H12 H12 H 0 1 N N N -20.147 -24.390 -10.480 -3.466 -1.974 -0.439 H12 KM8 31 KM8 H13 H13 H 0 1 N N N -21.256 -14.879 -7.909 6.122 -2.117 0.374 H13 KM8 32 KM8 H14 H14 H 0 1 N N N -19.601 -15.737 -5.160 6.019 1.348 0.229 H14 KM8 33 KM8 H15 H15 H 0 1 N N N -20.396 -14.490 -6.061 7.040 0.021 0.366 H15 KM8 34 # # 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 KM8 C5 C4 DOUB Y N 1 KM8 C5 C6 SING Y N 2 KM8 C4 C3 SING Y N 3 KM8 C6 C7 DOUB Y N 4 KM8 C3 N SING N N 5 KM8 C3 C8 DOUB Y N 6 KM8 C7 C8 SING Y N 7 KM8 C7 C9 SING N N 8 KM8 N2 C13 DOUB N N 9 KM8 N C2 SING N N 10 KM8 C10 C9 SING Y N 11 KM8 C10 C11 DOUB Y N 12 KM8 C9 C12 DOUB Y N 13 KM8 C13 C11 SING N N 14 KM8 C13 N1 SING N N 15 KM8 C11 S SING Y N 16 KM8 C2 C1 SING N N 17 KM8 C2 O DOUB N N 18 KM8 C1 C SING N N 19 KM8 C12 S SING Y N 20 KM8 C1 H1 SING N N 21 KM8 C1 H2 SING N N 22 KM8 C8 H3 SING N N 23 KM8 C10 H4 SING N N 24 KM8 C12 H5 SING N N 25 KM8 C H6 SING N N 26 KM8 C H7 SING N N 27 KM8 C H8 SING N N 28 KM8 N H9 SING N N 29 KM8 C6 H10 SING N N 30 KM8 C5 H11 SING N N 31 KM8 C4 H12 SING N N 32 KM8 N2 H13 SING N N 33 KM8 N1 H14 SING N N 34 KM8 N1 H15 SING N N 35 # # 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 KM8 InChI InChI 1.03 "InChI=1S/C14H15N3OS/c1-2-13(18)17-11-5-3-4-9(6-11)10-7-12(14(15)16)19-8-10/h3-8H,2H2,1H3,(H3,15,16)(H,17,18)" KM8 InChIKey InChI 1.03 GPXOTALYBUCFOP-UHFFFAOYSA-N KM8 SMILES_CANONICAL CACTVS 3.385 "CCC(=O)Nc1cccc(c1)c2csc(c2)C(N)=N" KM8 SMILES CACTVS 3.385 "CCC(=O)Nc1cccc(c1)c2csc(c2)C(N)=N" KM8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)CC)/N" KM8 SMILES "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1cccc(c1)c2cc(sc2)C(=N)N" # _pdbx_chem_comp_identifier.comp_id KM8 _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 "~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KM8 "Create component" 2019-06-07 PDBE KM8 "Initial release" 2020-06-17 RCSB ##