data_JMT # _chem_comp.id JMT _chem_comp.name "3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-1~{H}-indol-5-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-12 _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 364.464 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JMT _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 6R0A _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 JMT C1 C1 C 0 1 N N N -20.871 0.078 -4.018 2.532 1.386 -1.566 C1 JMT 1 JMT C3 C2 C 0 1 Y N N -21.394 -0.242 -5.401 3.527 1.240 -0.444 C3 JMT 2 JMT C11 C3 C 0 1 Y N N -23.850 -1.141 -4.848 4.235 -1.294 -0.542 C11 JMT 3 JMT C12 C4 C 0 1 Y N N -17.757 -4.563 -3.253 -2.820 0.559 -0.296 C12 JMT 4 JMT C16 C5 C 0 1 N N N -19.780 -3.374 -2.635 -0.656 1.126 0.423 C16 JMT 5 JMT C17 C6 C 0 1 N N N -17.751 -2.126 -3.496 -1.034 0.188 -1.776 C17 JMT 6 JMT C18 C7 C 0 1 Y N N -16.014 -5.973 -3.368 -4.609 -0.820 -0.266 C18 JMT 7 JMT C19 C8 C 0 1 Y N N -17.047 -6.856 -3.078 -5.038 0.054 0.738 C19 JMT 8 JMT C20 C9 C 0 1 N N N -20.707 -2.304 -3.271 0.666 1.726 -0.060 C20 JMT 9 JMT C21 C10 C 0 1 N N N -18.719 -1.143 -4.192 0.289 0.788 -2.259 C21 JMT 10 JMT C22 C11 C 0 1 Y N N -14.702 -6.445 -3.534 -5.446 -1.900 -0.618 C22 JMT 11 JMT C23 C12 C 0 1 Y N N -16.859 -8.241 -2.941 -6.263 -0.146 1.369 C23 JMT 12 JMT C24 C13 C 0 1 Y N N -14.495 -7.832 -3.402 -6.650 -2.081 0.014 C24 JMT 13 JMT C25 C14 C 0 1 Y N N -15.563 -8.716 -3.151 -7.064 -1.207 1.009 C25 JMT 14 JMT N2 N1 N 0 1 N N N -20.007 -1.001 -3.461 1.223 0.884 -1.128 N2 JMT 15 JMT C4 C15 C 0 1 Y N N -22.774 -0.781 -5.664 4.234 0.016 -0.060 C4 JMT 16 JMT C5 C16 C 0 1 Y N N -22.813 -0.867 -7.049 5.051 0.364 1.031 C5 JMT 17 JMT N6 N2 N 0 1 Y N N -21.631 -0.456 -7.559 4.844 1.705 1.281 N6 JMT 18 JMT C7 C17 C 0 1 Y N N -20.804 -0.079 -6.607 3.938 2.209 0.389 C7 JMT 19 JMT C8 C18 C 0 1 Y N N -23.950 -1.354 -7.709 5.854 -0.605 1.622 C8 JMT 20 JMT C9 C19 C 0 1 Y N N -25.058 -1.699 -6.908 5.846 -1.894 1.139 C9 JMT 21 JMT C10 C20 C 0 1 Y N N -25.014 -1.600 -5.497 5.039 -2.242 0.059 C10 JMT 22 JMT N13 N3 N 0 1 N N N -18.402 -3.411 -3.188 -1.590 1.030 -0.708 N13 JMT 23 JMT N14 N4 N 0 1 Y N N -16.475 -4.701 -3.434 -3.406 -0.484 -0.774 N14 JMT 24 JMT S15 S1 S 0 1 Y N N -18.592 -6.090 -2.888 -3.805 1.292 0.962 S15 JMT 25 JMT O26 O1 O 0 1 N N N -26.134 -1.964 -4.748 5.044 -3.520 -0.405 O26 JMT 26 JMT H1 H1 H 0 1 N N N -20.283 1.006 -4.071 2.444 2.437 -1.841 H1 JMT 27 JMT H2 H2 H 0 1 N N N -21.728 0.225 -3.344 2.870 0.812 -2.429 H2 JMT 28 JMT H3 H3 H 0 1 N N N -23.792 -1.071 -3.772 3.609 -1.566 -1.380 H3 JMT 29 JMT H4 H4 H 0 1 N N N -19.711 -3.169 -1.556 -0.477 0.132 0.832 H4 JMT 30 JMT H5 H5 H 0 1 N N N -20.239 -4.361 -2.792 -1.085 1.765 1.195 H5 JMT 31 JMT H6 H6 H 0 1 N N N -16.894 -2.312 -4.160 -1.738 0.142 -2.607 H6 JMT 32 JMT H7 H7 H 0 1 N N N -17.397 -1.673 -2.558 -0.859 -0.817 -1.392 H7 JMT 33 JMT H8 H8 H 0 1 N N N -21.574 -2.149 -2.612 0.491 2.731 -0.444 H8 JMT 34 JMT H9 H9 H 0 1 N N N -21.051 -2.669 -4.250 1.370 1.772 0.771 H9 JMT 35 JMT H10 H10 H 0 1 N N N -18.237 -0.156 -4.253 0.718 0.149 -3.031 H10 JMT 36 JMT H11 H11 H 0 1 N N N -18.928 -1.512 -5.207 0.110 1.782 -2.668 H11 JMT 37 JMT H12 H12 H 0 1 N N N -13.886 -5.773 -3.754 -5.137 -2.588 -1.391 H12 JMT 38 JMT H13 H13 H 0 1 N N N -17.673 -8.903 -2.687 -6.587 0.534 2.143 H13 JMT 39 JMT H14 H14 H 0 1 N N N -13.494 -8.227 -3.495 -7.282 -2.911 -0.265 H14 JMT 40 JMT H15 H15 H 0 1 N N N -15.376 -9.779 -3.121 -8.013 -1.358 1.500 H15 JMT 41 JMT H17 H17 H 0 1 N N N -21.413 -0.440 -8.535 5.279 2.214 1.982 H17 JMT 42 JMT H18 H18 H 0 1 N N N -19.806 0.302 -6.765 3.598 3.234 0.363 H18 JMT 43 JMT H19 H19 H 0 1 N N N -23.976 -1.460 -8.783 6.484 -0.346 2.461 H19 JMT 44 JMT H20 H20 H 0 1 N N N -25.963 -2.048 -7.383 6.471 -2.643 1.603 H20 JMT 45 JMT H21 H21 H 0 1 N N N -25.951 -1.843 -3.824 4.389 -4.094 0.016 H21 JMT 46 # # 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 JMT C8 C5 DOUB Y N 1 JMT C8 C9 SING Y N 2 JMT N6 C5 SING Y N 3 JMT N6 C7 SING Y N 4 JMT C5 C4 SING Y N 5 JMT C9 C10 DOUB Y N 6 JMT C7 C3 DOUB Y N 7 JMT C4 C3 SING Y N 8 JMT C4 C11 DOUB Y N 9 JMT C10 C11 SING Y N 10 JMT C10 O26 SING N N 11 JMT C3 C1 SING N N 12 JMT C21 C17 SING N N 13 JMT C21 N2 SING N N 14 JMT C1 N2 SING N N 15 JMT C22 C24 DOUB Y N 16 JMT C22 C18 SING Y N 17 JMT C17 N13 SING N N 18 JMT N2 C20 SING N N 19 JMT N14 C18 SING Y N 20 JMT N14 C12 DOUB Y N 21 JMT C24 C25 SING Y N 22 JMT C18 C19 DOUB Y N 23 JMT C20 C16 SING N N 24 JMT C12 N13 SING N N 25 JMT C12 S15 SING Y N 26 JMT N13 C16 SING N N 27 JMT C25 C23 DOUB Y N 28 JMT C19 C23 SING Y N 29 JMT C19 S15 SING Y N 30 JMT C1 H1 SING N N 31 JMT C1 H2 SING N N 32 JMT C11 H3 SING N N 33 JMT C16 H4 SING N N 34 JMT C16 H5 SING N N 35 JMT C17 H6 SING N N 36 JMT C17 H7 SING N N 37 JMT C20 H8 SING N N 38 JMT C20 H9 SING N N 39 JMT C21 H10 SING N N 40 JMT C21 H11 SING N N 41 JMT C22 H12 SING N N 42 JMT C23 H13 SING N N 43 JMT C24 H14 SING N N 44 JMT C25 H15 SING N N 45 JMT N6 H17 SING N N 46 JMT C7 H18 SING N N 47 JMT C8 H19 SING N N 48 JMT C9 H20 SING N N 49 JMT O26 H21 SING N N 50 # # 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 JMT InChI InChI 1.03 "InChI=1S/C20H20N4OS/c25-15-5-6-17-16(11-15)14(12-21-17)13-23-7-9-24(10-8-23)20-22-18-3-1-2-4-19(18)26-20/h1-6,11-12,21,25H,7-10,13H2" JMT InChIKey InChI 1.03 RXEWNCAVTJMLIP-UHFFFAOYSA-N JMT SMILES_CANONICAL CACTVS 3.385 "Oc1ccc2[nH]cc(CN3CCN(CC3)c4sc5ccccc5n4)c2c1" JMT SMILES CACTVS 3.385 "Oc1ccc2[nH]cc(CN3CCN(CC3)c4sc5ccccc5n4)c2c1" JMT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)nc(s2)N3CCN(CC3)Cc4c[nH]c5c4cc(cc5)O" JMT SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)nc(s2)N3CCN(CC3)Cc4c[nH]c5c4cc(cc5)O" # _pdbx_chem_comp_identifier.comp_id JMT _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 "3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-1~{H}-indol-5-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JMT "Create component" 2019-03-12 EBI JMT "Initial release" 2020-04-01 RCSB ##