data_JMK # _chem_comp.id JMK _chem_comp.name "2-[4-(1~{H}-indol-3-ylmethyl)piperazin-1-yl]-1,3-benzothiazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 N4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-12 _chem_comp.pdbx_modified_date 2020-03-27 _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 348.465 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JMK _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 6R09 _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 JMK C1 C1 C 0 1 N N N -21.597 0.246 -4.103 2.814 1.255 -1.461 C1 JMK 1 JMK C3 C2 C 0 1 Y N N -22.201 -0.059 -5.454 3.806 0.928 -0.375 C3 JMK 2 JMK C11 C3 C 0 1 Y N N -24.614 -1.063 -4.822 4.381 -1.612 -0.775 C11 JMK 3 JMK C12 C4 C 0 1 Y N N -18.576 -4.421 -3.228 -2.566 0.562 -0.235 C12 JMK 4 JMK C16 C5 C 0 1 N N N -18.509 -2.016 -3.623 -0.810 0.275 -1.768 C16 JMK 5 JMK C17 C6 C 0 1 N N N -20.568 -3.166 -2.680 -0.373 0.928 0.521 C17 JMK 6 JMK C18 C7 C 0 1 Y N N -16.833 -5.820 -3.249 -4.426 -0.717 -0.347 C18 JMK 7 JMK C19 C8 C 0 1 Y N N -17.869 -6.693 -2.936 -4.804 0.054 0.756 C19 JMK 8 JMK C20 C9 C 0 1 N N N -19.453 -1.017 -4.341 0.539 0.859 -2.193 C20 JMK 9 JMK C21 C10 C 0 1 N N N -21.449 -2.154 -3.450 0.977 1.512 0.097 C21 JMK 10 JMK C22 C11 C 0 1 Y N N -15.511 -6.262 -3.352 -5.320 -1.703 -0.814 C22 JMK 11 JMK C23 C12 C 0 1 Y N N -17.662 -8.063 -2.752 -6.034 -0.155 1.373 C23 JMK 12 JMK C24 C13 C 0 1 Y N N -15.283 -7.642 -3.178 -6.529 -1.895 -0.194 C24 JMK 13 JMK C25 C14 C 0 1 Y N N -16.345 -8.524 -2.891 -6.891 -1.124 0.900 C25 JMK 14 JMK N2 N1 N 0 1 N N N -20.733 -0.860 -3.607 1.482 0.773 -1.069 N2 JMK 15 JMK C4 C15 C 0 1 Y N N -23.577 -0.635 -5.665 4.450 -0.368 -0.145 C4 JMK 16 JMK C5 C16 C 0 1 Y N N -23.660 -0.704 -7.048 5.289 -0.192 0.971 C5 JMK 17 JMK N6 N2 N 0 1 Y N N -22.510 -0.257 -7.596 5.154 1.117 1.378 N6 JMK 18 JMK C7 C17 C 0 1 Y N N -21.662 0.128 -6.675 4.272 1.769 0.561 C7 JMK 19 JMK C8 C18 C 0 1 Y N N -24.805 -1.203 -7.679 6.042 -1.266 1.434 C8 JMK 20 JMK C9 C19 C 0 1 Y N N -25.865 -1.620 -6.852 5.959 -2.485 0.797 C9 JMK 21 JMK C10 C20 C 0 1 Y N N -25.772 -1.567 -5.447 5.130 -2.653 -0.304 C10 JMK 22 JMK N13 N3 N 0 1 N N N -19.197 -3.259 -3.219 -1.316 1.014 -0.603 N13 JMK 23 JMK N14 N4 N 0 1 Y N N -17.302 -4.567 -3.356 -3.209 -0.387 -0.826 N14 JMK 24 JMK S15 S1 S 0 1 Y N N -19.425 -5.919 -2.780 -3.506 1.191 1.111 S15 JMK 25 JMK H1 H1 H 0 1 N N N -20.990 1.159 -4.185 2.780 2.334 -1.609 H1 JMK 26 JMK H2 H2 H 0 1 N N N -22.410 0.410 -3.381 3.117 0.769 -2.388 H2 JMK 27 JMK H3 H3 H 0 1 N N N -24.529 -1.009 -3.747 3.738 -1.750 -1.631 H3 JMK 28 JMK H4 H4 H 0 1 N N N -17.686 -2.275 -4.305 -1.520 0.364 -2.591 H4 JMK 29 JMK H5 H5 H 0 1 N N N -18.101 -1.531 -2.724 -0.687 -0.776 -1.507 H5 JMK 30 JMK H6 H6 H 0 1 N N N -20.511 -2.852 -1.627 -0.244 -0.115 0.809 H6 JMK 31 JMK H7 H7 H 0 1 N N N -21.038 -4.159 -2.742 -0.763 1.493 1.367 H7 JMK 32 JMK H8 H8 H 0 1 N N N -18.955 -0.038 -4.407 0.930 0.293 -3.039 H8 JMK 33 JMK H9 H9 H 0 1 N N N -19.665 -1.389 -5.354 0.410 1.902 -2.480 H9 JMK 34 JMK H10 H10 H 0 1 N N N -22.382 -1.987 -2.892 0.853 2.563 -0.165 H10 JMK 35 JMK H11 H11 H 0 1 N N N -21.685 -2.561 -4.444 1.686 1.423 0.919 H11 JMK 36 JMK H12 H12 H 0 1 N N N -14.701 -5.577 -3.556 -5.051 -2.311 -1.666 H12 JMK 37 JMK H13 H13 H 0 1 N N N -18.475 -8.733 -2.515 -6.317 0.445 2.226 H13 JMK 38 JMK H14 H14 H 0 1 N N N -14.279 -8.030 -3.266 -7.205 -2.653 -0.562 H14 JMK 39 JMK H15 H15 H 0 1 N N N -16.140 -9.578 -2.776 -7.845 -1.283 1.381 H15 JMK 40 JMK H17 H17 H 0 1 N N N -22.329 -0.224 -8.579 5.619 1.517 2.130 H17 JMK 41 JMK H18 H18 H 0 1 N N N -20.679 0.534 -6.865 3.986 2.806 0.660 H18 JMK 42 JMK H19 H19 H 0 1 N N N -24.873 -1.266 -8.755 6.690 -1.145 2.289 H19 JMK 43 JMK H20 H20 H 0 1 N N N -26.773 -1.990 -7.306 6.545 -3.317 1.157 H20 JMK 44 JMK H21 H21 H 0 1 N N N -26.597 -1.916 -4.843 5.077 -3.615 -0.792 H21 JMK 45 # # 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 JMK C8 C5 DOUB Y N 1 JMK C8 C9 SING Y N 2 JMK N6 C5 SING Y N 3 JMK N6 C7 SING Y N 4 JMK C5 C4 SING Y N 5 JMK C9 C10 DOUB Y N 6 JMK C7 C3 DOUB Y N 7 JMK C4 C3 SING Y N 8 JMK C4 C11 DOUB Y N 9 JMK C3 C1 SING N N 10 JMK C10 C11 SING Y N 11 JMK C20 C16 SING N N 12 JMK C20 N2 SING N N 13 JMK C1 N2 SING N N 14 JMK C16 N13 SING N N 15 JMK N2 C21 SING N N 16 JMK C21 C17 SING N N 17 JMK N14 C18 SING Y N 18 JMK N14 C12 DOUB Y N 19 JMK C22 C18 DOUB Y N 20 JMK C22 C24 SING Y N 21 JMK C18 C19 SING Y N 22 JMK C12 N13 SING N N 23 JMK C12 S15 SING Y N 24 JMK N13 C17 SING N N 25 JMK C24 C25 DOUB Y N 26 JMK C19 S15 SING Y N 27 JMK C19 C23 DOUB Y N 28 JMK C25 C23 SING Y N 29 JMK C1 H1 SING N N 30 JMK C1 H2 SING N N 31 JMK C11 H3 SING N N 32 JMK C16 H4 SING N N 33 JMK C16 H5 SING N N 34 JMK C17 H6 SING N N 35 JMK C17 H7 SING N N 36 JMK C20 H8 SING N N 37 JMK C20 H9 SING N N 38 JMK C21 H10 SING N N 39 JMK C21 H11 SING N N 40 JMK C22 H12 SING N N 41 JMK C23 H13 SING N N 42 JMK C24 H14 SING N N 43 JMK C25 H15 SING N N 44 JMK N6 H17 SING N N 45 JMK C7 H18 SING N N 46 JMK C8 H19 SING N N 47 JMK C9 H20 SING N N 48 JMK C10 H21 SING N N 49 # # 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 JMK InChI InChI 1.03 "InChI=1S/C20H20N4S/c1-2-6-17-16(5-1)15(13-21-17)14-23-9-11-24(12-10-23)20-22-18-7-3-4-8-19(18)25-20/h1-8,13,21H,9-12,14H2" JMK InChIKey InChI 1.03 RCRIPVWIXYCQFS-UHFFFAOYSA-N JMK SMILES_CANONICAL CACTVS 3.385 "C1CN(CCN1Cc2c[nH]c3ccccc23)c4sc5ccccc5n4" JMK SMILES CACTVS 3.385 "C1CN(CCN1Cc2c[nH]c3ccccc23)c4sc5ccccc5n4" JMK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c[nH]2)CN3CCN(CC3)c4nc5ccccc5s4" JMK SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c[nH]2)CN3CCN(CC3)c4nc5ccccc5s4" # _pdbx_chem_comp_identifier.comp_id JMK _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 "2-[4-(1~{H}-indol-3-ylmethyl)piperazin-1-yl]-1,3-benzothiazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JMK "Create component" 2019-03-12 EBI JMK "Initial release" 2020-04-01 RCSB ##