data_K92 # _chem_comp.id K92 _chem_comp.name "5-[3-(2-azanylethyl)imidazol-4-yl]-4-phenyl-thiophene-2-carboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H17 N5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-06 _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 311.405 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K92 _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 6RM7 _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 K92 C13 C1 C 0 1 Y N N 22.372 -21.943 -4.270 1.462 -1.771 -1.254 C13 K92 1 K92 C15 C2 C 0 1 Y N N 24.049 -22.975 -5.182 0.734 -3.605 -0.374 C15 K92 2 K92 C17 C3 C 0 1 N N N 24.320 -21.779 -7.366 -1.235 -2.773 0.951 C17 K92 3 K92 C20 C4 C 0 1 N N N 20.502 -16.566 -6.836 -2.588 3.050 -0.010 C20 K92 4 K92 C01 C5 C 0 1 Y N N 20.668 -23.668 -9.805 4.742 1.010 0.539 C01 K92 5 K92 C02 C6 C 0 1 Y N N 20.606 -23.794 -8.432 4.169 1.860 -0.391 C02 K92 6 K92 C03 C7 C 0 1 Y N N 20.786 -22.679 -7.601 2.801 1.871 -0.569 C03 K92 7 K92 C04 C8 C 0 1 Y N N 21.040 -21.439 -8.146 1.995 1.023 0.191 C04 K92 8 K92 C05 C9 C 0 1 Y N N 21.088 -21.319 -9.529 2.578 0.168 1.126 C05 K92 9 K92 C06 C10 C 0 1 Y N N 20.905 -22.430 -10.359 3.948 0.163 1.291 C06 K92 10 K92 C07 C11 C 0 1 Y N N 21.221 -20.303 -7.325 0.525 1.030 0.005 C07 K92 11 K92 C08 C12 C 0 1 Y N N 20.675 -19.061 -7.685 -0.240 2.174 0.124 C08 K92 12 K92 C09 C13 C 0 1 Y N N 20.938 -18.025 -6.777 -1.572 1.991 -0.081 C09 K92 13 K92 C11 C14 C 0 1 Y N N 21.957 -20.301 -6.124 -0.195 -0.102 -0.308 C11 K92 14 K92 C12 C15 C 0 1 Y N N 22.636 -21.375 -5.512 0.375 -1.443 -0.496 C12 K92 15 K92 C18 C16 C 0 1 N N N 25.364 -20.651 -7.266 -2.511 -2.905 0.118 C18 K92 16 K92 N14 N1 N 0 1 Y N N 23.262 -22.928 -4.103 1.646 -3.091 -1.156 N14 K92 17 K92 N16 N2 N 0 1 Y N N 23.682 -22.037 -6.047 -0.083 -2.620 0.058 N16 K92 18 K92 N19 N3 N 0 1 N N N 26.305 -20.914 -6.215 -3.666 -3.058 1.013 N19 K92 19 K92 N21 N4 N 0 1 N N N 19.810 -16.158 -7.794 -3.917 2.749 -0.236 N21 K92 20 K92 N22 N5 N 0 1 N N N 20.937 -15.655 -5.775 -2.235 4.278 0.269 N22 K92 21 K92 S10 S1 S 0 1 Y N N 21.883 -18.672 -5.486 -1.901 0.303 -0.443 S10 K92 22 K92 H131 H1 H 0 0 N N N 21.599 -21.647 -3.576 2.064 -1.086 -1.833 H131 K92 23 K92 H151 H2 H 0 0 N N N 24.861 -23.671 -5.328 0.645 -4.651 -0.119 H151 K92 24 K92 H171 H3 H 0 0 N N N 23.544 -21.487 -8.089 -1.312 -1.899 1.597 H171 K92 25 K92 H172 H4 H 0 0 N N N 24.816 -22.698 -7.711 -1.105 -3.667 1.561 H172 K92 26 K92 H011 H5 H 0 0 N N N 20.532 -24.532 -10.439 5.813 1.005 0.674 H011 K92 27 K92 H021 H6 H 0 0 N N N 20.417 -24.762 -7.993 4.794 2.516 -0.978 H021 K92 28 K92 H031 H7 H 0 0 N N N 20.725 -22.793 -6.529 2.355 2.535 -1.294 H031 K92 29 K92 H051 H8 H 0 0 N N N 21.270 -20.351 -9.971 1.959 -0.491 1.717 H051 K92 30 K92 H061 H9 H 0 0 N N N 20.950 -22.317 -11.432 4.401 -0.499 2.015 H061 K92 31 K92 H081 H10 H 0 0 N N N 20.100 -18.915 -8.587 0.185 3.137 0.361 H081 K92 32 K92 H181 H11 H 0 0 N N N 25.904 -20.574 -8.221 -2.641 -2.011 -0.493 H181 K92 33 K92 H182 H12 H 0 0 N N N 24.849 -19.701 -7.059 -2.435 -3.779 -0.529 H182 K92 34 K92 H1 H14 H 0 1 N N N 26.971 -20.170 -6.170 -4.522 -3.147 0.486 H1 K92 35 K92 H191 H15 H 0 0 N N N 25.820 -20.981 -5.343 -3.540 -3.843 1.634 H191 K92 36 K92 H211 H16 H 0 0 N N N 19.545 -15.195 -7.845 -4.179 1.838 -0.443 H211 K92 37 K92 H2 H17 H 0 1 N N N 19.522 -16.794 -8.510 -4.587 3.448 -0.189 H2 K92 38 K92 H221 H18 H 0 0 N N N 21.503 -16.118 -5.093 -1.301 4.489 0.428 H221 K92 39 # # 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 K92 C06 C01 DOUB Y N 1 K92 C06 C05 SING Y N 2 K92 C01 C02 SING Y N 3 K92 C05 C04 DOUB Y N 4 K92 C02 C03 DOUB Y N 5 K92 C04 C03 SING Y N 6 K92 C04 C07 SING N N 7 K92 N21 C20 SING N N 8 K92 C08 C07 SING Y N 9 K92 C08 C09 DOUB Y N 10 K92 C17 C18 SING N N 11 K92 C17 N16 SING N N 12 K92 C07 C11 DOUB Y N 13 K92 C18 N19 SING N N 14 K92 C20 C09 SING N N 15 K92 C20 N22 DOUB N N 16 K92 C09 S10 SING Y N 17 K92 C11 C12 SING N N 18 K92 C11 S10 SING Y N 19 K92 N16 C12 SING Y N 20 K92 N16 C15 SING Y N 21 K92 C12 C13 DOUB Y N 22 K92 C15 N14 DOUB Y N 23 K92 C13 N14 SING Y N 24 K92 C13 H131 SING N N 25 K92 C15 H151 SING N N 26 K92 C17 H171 SING N N 27 K92 C17 H172 SING N N 28 K92 C01 H011 SING N N 29 K92 C02 H021 SING N N 30 K92 C03 H031 SING N N 31 K92 C05 H051 SING N N 32 K92 C06 H061 SING N N 33 K92 C08 H081 SING N N 34 K92 C18 H181 SING N N 35 K92 C18 H182 SING N N 36 K92 N19 H1 SING N N 37 K92 N19 H191 SING N N 38 K92 N21 H211 SING N N 39 K92 N21 H2 SING N N 40 K92 N22 H221 SING N N 41 # # 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 K92 InChI InChI 1.03 "InChI=1S/C16H17N5S/c17-6-7-21-10-20-9-13(21)15-12(8-14(22-15)16(18)19)11-4-2-1-3-5-11/h1-5,8-10H,6-7,17H2,(H3,18,19)" K92 InChIKey InChI 1.03 NTJUXVTZPMWWMS-UHFFFAOYSA-N K92 SMILES_CANONICAL CACTVS 3.385 "NCCn1cncc1c2sc(cc2c3ccccc3)C(N)=N" K92 SMILES CACTVS 3.385 "NCCn1cncc1c2sc(cc2c3ccccc3)C(N)=N" K92 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/c1cc(c(s1)c2cncn2CCN)c3ccccc3)\N" K92 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2cc(sc2c3cncn3CCN)C(=N)N" # _pdbx_chem_comp_identifier.comp_id K92 _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-[3-(2-azanylethyl)imidazol-4-yl]-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 K92 "Create component" 2019-05-06 PDBE K92 "Initial release" 2020-06-17 RCSB ##