data_KM2 # _chem_comp.id KM2 _chem_comp.name "7-[[(2~{S})-1-azanylpropan-2-yl]amino]-1-benzothiophene-2-carboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 N4 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 248.347 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KM2 _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 6RX2 _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 KM2 C10 C1 C 0 1 Y N N -19.388 -22.336 -6.559 0.914 2.952 -0.332 C10 KM2 1 KM2 C15 C2 C 0 1 N N N -18.574 -21.633 -0.856 4.237 -1.594 -0.180 C15 KM2 2 KM2 C17 C3 C 0 1 N N N -16.751 -22.739 -2.101 3.991 0.120 1.621 C17 KM2 3 KM2 S01 S1 S 0 1 Y N N -19.219 -17.954 -5.026 -1.110 -1.058 0.198 S01 KM2 4 KM2 C02 C4 C 0 1 Y N N -19.126 -19.744 -5.371 -0.155 0.408 0.009 C02 KM2 5 KM2 C03 C5 C 0 1 Y N N -19.766 -19.911 -6.628 -1.007 1.501 -0.181 C03 KM2 6 KM2 C04 C6 C 0 1 Y N N -20.270 -18.701 -7.254 -2.364 1.135 -0.170 C04 KM2 7 KM2 C05 C7 C 0 1 Y N N -20.058 -17.516 -6.518 -2.609 -0.164 0.016 C05 KM2 8 KM2 C06 C8 C 0 1 N N N -20.445 -16.014 -6.826 -3.955 -0.765 0.062 C06 KM2 9 KM2 N07 N1 N 0 1 N N N -21.062 -15.643 -7.902 -5.011 -0.013 -0.085 N07 KM2 10 KM2 N08 N2 N 0 1 N N N -20.023 -15.040 -5.777 -4.097 -2.123 0.260 N08 KM2 11 KM2 C09 C9 C 0 1 Y N N -19.881 -21.210 -7.210 -0.436 2.786 -0.348 C09 KM2 12 KM2 C11 C10 C 0 1 Y N N -18.735 -22.207 -5.323 1.760 1.866 -0.152 C11 KM2 13 KM2 C12 C11 C 0 1 Y N N -18.591 -20.926 -4.681 1.236 0.600 0.018 C12 KM2 14 KM2 N13 N3 N 0 1 N N N -17.909 -20.913 -3.335 2.090 -0.490 0.208 N13 KM2 15 KM2 C14 C12 C 0 1 N N S -18.069 -22.024 -2.295 3.541 -0.291 0.217 C14 KM2 16 KM2 N16 N4 N 0 1 N N N -19.460 -22.655 -0.188 3.717 -2.052 -1.475 N16 KM2 17 KM2 H1 H1 H 0 1 N N N -19.508 -23.312 -7.006 1.332 3.939 -0.465 H1 KM2 18 KM2 H2 H2 H 0 1 N N N -17.693 -21.476 -0.217 5.311 -1.423 -0.260 H2 KM2 19 KM2 H3 H3 H 0 1 N N N -19.140 -20.693 -0.937 4.046 -2.354 0.577 H3 KM2 20 KM2 H4 H4 H 0 1 N N N -16.872 -23.536 -1.353 5.071 0.269 1.627 H4 KM2 21 KM2 H5 H5 H 0 1 N N N -16.429 -23.179 -3.056 3.495 1.048 1.904 H5 KM2 22 KM2 H6 H6 H 0 1 N N N -15.993 -22.022 -1.753 3.728 -0.664 2.331 H6 KM2 23 KM2 H7 H7 H 0 1 N N N -20.770 -18.708 -8.211 -3.156 1.857 -0.304 H7 KM2 24 KM2 H8 H8 H 0 1 N N N -21.208 -14.654 -7.928 -5.896 -0.409 -0.055 H8 KM2 25 KM2 H9 H9 H 0 1 N N N -19.537 -15.360 -4.964 -3.312 -2.682 0.369 H9 KM2 26 KM2 H10 H10 H 0 1 N N N -20.226 -14.067 -5.888 -4.982 -2.519 0.290 H10 KM2 27 KM2 H11 H11 H 0 1 N N N -20.359 -21.320 -8.172 -1.078 3.642 -0.489 H11 KM2 28 KM2 H12 H12 H 0 1 N N N -18.332 -23.087 -4.844 2.830 2.012 -0.146 H12 KM2 29 KM2 H13 H13 H 0 1 N N N -16.929 -20.857 -3.526 1.722 -1.379 0.335 H13 KM2 30 KM2 H14 H14 H 0 1 N N N -18.787 -22.753 -2.699 3.805 0.493 -0.493 H14 KM2 31 KM2 H15 H15 H 0 1 N N N -19.730 -22.323 0.716 4.161 -2.912 -1.760 H15 KM2 32 KM2 H16 H16 H 0 1 N N N -20.276 -22.804 -0.746 2.714 -2.156 -1.446 H16 KM2 33 # # 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 KM2 N07 C06 DOUB N N 1 KM2 C04 C03 SING Y N 2 KM2 C04 C05 DOUB Y N 3 KM2 C09 C03 DOUB Y N 4 KM2 C09 C10 SING Y N 5 KM2 C06 C05 SING N N 6 KM2 C06 N08 SING N N 7 KM2 C03 C02 SING Y N 8 KM2 C10 C11 DOUB Y N 9 KM2 C05 S01 SING Y N 10 KM2 C02 S01 SING Y N 11 KM2 C02 C12 DOUB Y N 12 KM2 C11 C12 SING Y N 13 KM2 C12 N13 SING N N 14 KM2 N13 C14 SING N N 15 KM2 C14 C17 SING N N 16 KM2 C14 C15 SING N N 17 KM2 C15 N16 SING N N 18 KM2 C10 H1 SING N N 19 KM2 C15 H2 SING N N 20 KM2 C15 H3 SING N N 21 KM2 C17 H4 SING N N 22 KM2 C17 H5 SING N N 23 KM2 C17 H6 SING N N 24 KM2 C04 H7 SING N N 25 KM2 N07 H8 SING N N 26 KM2 N08 H9 SING N N 27 KM2 N08 H10 SING N N 28 KM2 C09 H11 SING N N 29 KM2 C11 H12 SING N N 30 KM2 N13 H13 SING N N 31 KM2 C14 H14 SING N N 32 KM2 N16 H15 SING N N 33 KM2 N16 H16 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 KM2 InChI InChI 1.03 "InChI=1S/C12H16N4S/c1-7(6-13)16-9-4-2-3-8-5-10(12(14)15)17-11(8)9/h2-5,7,16H,6,13H2,1H3,(H3,14,15)/t7-/m0/s1" KM2 InChIKey InChI 1.03 ZAZAVGHCOORPKF-ZETCQYMHSA-N KM2 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](CN)Nc1cccc2cc(sc12)C(N)=N" KM2 SMILES CACTVS 3.385 "C[CH](CN)Nc1cccc2cc(sc12)C(N)=N" KM2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\c1cc2cccc(c2s1)N[C@@H](C)CN)/N" KM2 SMILES "OpenEye OEToolkits" 2.0.7 "CC(CN)Nc1cccc2c1sc(c2)C(=N)N" # _pdbx_chem_comp_identifier.comp_id KM2 _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-[[(2~{S})-1-azanylpropan-2-yl]amino]-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 KM2 "Create component" 2019-06-07 EBI KM2 "Initial release" 2020-06-17 RCSB ##