data_JT2 # _chem_comp.id JT2 _chem_comp.name "4-[[(2~{S})-1-azanylpropan-2-yl]amino]-6-(sulfanylmethyl)-1-benzothiophene-2-carboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 N4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-26 _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 294.439 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JT2 _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 6R5L _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 JT2 C15 C1 C 0 1 Y N N 19.207 18.453 -5.743 -1.821 -0.690 0.047 C15 JT2 1 JT2 C17 C2 C 0 1 N N N 20.369 16.252 -6.652 -4.278 -0.372 -0.179 C17 JT2 2 JT2 C02 C3 C 0 1 Y N N 19.885 20.251 -7.082 -0.725 1.358 0.254 C02 JT2 3 JT2 C03 C4 C 0 1 Y N N 19.123 19.856 -6.020 -0.589 -0.033 0.196 C03 JT2 4 JT2 C04 C5 C 0 1 Y N N 18.360 20.841 -5.330 0.713 -0.593 0.290 C04 JT2 5 JT2 C05 C6 C 0 1 Y N N 18.401 22.167 -5.737 1.812 0.226 0.436 C05 JT2 6 JT2 C06 C7 C 0 1 Y N N 19.199 22.530 -6.817 1.659 1.603 0.491 C06 JT2 7 JT2 C07 C8 C 0 1 Y N N 19.928 21.571 -7.488 0.407 2.166 0.402 C07 JT2 8 JT2 C08 C9 C 0 1 N N N 19.263 23.952 -7.355 2.869 2.487 0.651 C08 JT2 9 JT2 C11 C10 C 0 1 N N S 16.466 21.343 -3.761 2.222 -2.556 0.332 C11 JT2 10 JT2 C12 C11 C 0 1 N N N 16.970 22.110 -2.540 2.236 -3.925 -0.350 C12 JT2 11 JT2 C14 C12 C 0 1 N N N 15.226 20.510 -3.437 2.604 -2.715 1.805 C14 JT2 12 JT2 C16 C13 C 0 1 Y N N 20.048 17.738 -6.582 -2.893 0.103 -0.018 C16 JT2 13 JT2 N10 N1 N 0 1 N N N 17.533 20.460 -4.200 0.880 -1.975 0.235 N10 JT2 14 JT2 N13 N2 N 0 1 N N N 17.932 21.299 -1.814 1.754 -3.790 -1.731 N13 JT2 15 JT2 N18 N3 N 0 1 N N N 20.993 15.840 -7.653 -4.523 -1.651 -0.268 N18 JT2 16 JT2 N19 N4 N 0 1 N N N 19.892 15.294 -5.667 -5.317 0.535 -0.235 N19 JT2 17 JT2 S01 S1 S 0 1 Y N N 20.712 18.858 -7.720 -2.426 1.789 0.113 S01 JT2 18 JT2 S09 S2 S 0 1 N N N 20.047 25.054 -6.189 3.516 2.928 -0.986 S09 JT2 19 JT2 H1 H1 H 0 1 N N N 18.656 17.987 -4.940 -1.896 -1.765 -0.015 H1 JT2 20 JT2 H2 H2 H 0 1 N N N 17.817 22.913 -5.218 2.799 -0.208 0.507 H2 JT2 21 JT2 H3 H3 H 0 1 N N N 20.536 21.853 -8.335 0.298 3.240 0.446 H3 JT2 22 JT2 H4 H4 H 0 1 N N N 19.838 23.955 -8.293 2.589 3.394 1.187 H4 JT2 23 JT2 H5 H5 H 0 1 N N N 18.240 24.307 -7.551 3.636 1.954 1.213 H5 JT2 24 JT2 H6 H6 H 0 1 N N N 16.218 22.060 -4.558 2.939 -1.898 -0.160 H6 JT2 25 JT2 H7 H7 H 0 1 N N N 17.452 23.043 -2.868 3.253 -4.318 -0.356 H7 JT2 26 JT2 H8 H8 H 0 1 N N N 16.121 22.347 -1.882 1.586 -4.609 0.196 H8 JT2 27 JT2 H9 H9 H 0 1 N N N 14.415 21.174 -3.104 3.602 -3.147 1.877 H9 JT2 28 JT2 H10 H10 H 0 1 N N N 14.906 19.963 -4.336 2.594 -1.739 2.291 H10 JT2 29 JT2 H11 H11 H 0 1 N N N 15.465 19.793 -2.638 1.887 -3.373 2.297 H11 JT2 30 JT2 H12 H12 H 0 1 N N N 17.108 19.585 -4.433 0.108 -2.554 0.133 H12 JT2 31 JT2 H13 H13 H 0 1 N N N 18.260 21.804 -1.016 2.302 -3.112 -2.240 H13 JT2 32 JT2 H14 H14 H 0 1 N N N 17.495 20.451 -1.515 1.754 -4.682 -2.203 H14 JT2 33 JT2 H16 H16 H 0 1 N N N 21.091 14.845 -7.650 -5.435 -1.964 -0.373 H16 JT2 34 JT2 H17 H17 H 0 1 N N N 19.327 15.603 -4.902 -5.135 1.485 -0.169 H17 JT2 35 JT2 H18 H18 H 0 1 N N N 20.129 14.326 -5.755 -6.228 0.222 -0.341 H18 JT2 36 JT2 H19 H19 H 0 1 N N N 20.005 26.190 -6.820 4.575 3.704 -0.693 H19 JT2 37 # # 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 JT2 S01 C02 SING Y N 1 JT2 S01 C16 SING Y N 2 JT2 N18 C17 DOUB N N 3 JT2 C07 C02 DOUB Y N 4 JT2 C07 C06 SING Y N 5 JT2 C08 C06 SING N N 6 JT2 C08 S09 SING N N 7 JT2 C02 C03 SING Y N 8 JT2 C06 C05 DOUB Y N 9 JT2 C17 C16 SING N N 10 JT2 C17 N19 SING N N 11 JT2 C16 C15 DOUB Y N 12 JT2 C03 C15 SING Y N 13 JT2 C03 C04 DOUB Y N 14 JT2 C05 C04 SING Y N 15 JT2 C04 N10 SING N N 16 JT2 N10 C11 SING N N 17 JT2 C11 C14 SING N N 18 JT2 C11 C12 SING N N 19 JT2 C12 N13 SING N N 20 JT2 C15 H1 SING N N 21 JT2 C05 H2 SING N N 22 JT2 C07 H3 SING N N 23 JT2 C08 H4 SING N N 24 JT2 C08 H5 SING N N 25 JT2 C11 H6 SING N N 26 JT2 C12 H7 SING N N 27 JT2 C12 H8 SING N N 28 JT2 C14 H9 SING N N 29 JT2 C14 H10 SING N N 30 JT2 C14 H11 SING N N 31 JT2 N10 H12 SING N N 32 JT2 N13 H13 SING N N 33 JT2 N13 H14 SING N N 34 JT2 N18 H16 SING N N 35 JT2 N19 H17 SING N N 36 JT2 N19 H18 SING N N 37 JT2 S09 H19 SING N N 38 # # 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 JT2 InChI InChI 1.03 "InChI=1S/C13H18N4S2/c1-7(5-14)17-10-2-8(6-18)3-11-9(10)4-12(19-11)13(15)16/h2-4,7,17-18H,5-6,14H2,1H3,(H3,15,16)/t7-/m0/s1" JT2 InChIKey InChI 1.03 QYPDCDACLUDSPR-ZETCQYMHSA-N JT2 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](CN)Nc1cc(CS)cc2sc(cc12)C(N)=N" JT2 SMILES CACTVS 3.385 "C[CH](CN)Nc1cc(CS)cc2sc(cc12)C(N)=N" JT2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\c1cc2c(cc(cc2s1)CS)N[C@@H](C)CN)/N" JT2 SMILES "OpenEye OEToolkits" 2.0.7 "CC(CN)Nc1cc(cc2c1cc(s2)C(=N)N)CS" # _pdbx_chem_comp_identifier.comp_id JT2 _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 "4-[[(2~{S})-1-azanylpropan-2-yl]amino]-6-(sulfanylmethyl)-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 JT2 "Create component" 2019-03-26 RCSB JT2 "Initial release" 2020-06-17 RCSB ##