data_JMW # _chem_comp.id JMW _chem_comp.name "3-[[4-(5-chloranyl-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 H19 Cl 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 398.909 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JMW _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 6R0B _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 JMW C1 C1 C 0 1 N N N -21.712 0.706 -4.698 3.340 1.238 -1.638 C1 JMW 1 JMW C3 C2 C 0 1 Y N N -22.364 0.189 -5.957 4.328 1.039 -0.517 C3 JMW 2 JMW C11 C3 C 0 1 Y N N -24.772 -0.612 -5.067 4.750 -1.560 -0.490 C11 JMW 3 JMW C12 C4 C 0 1 Y N N -19.105 -3.987 -3.148 -2.053 1.076 -0.285 C12 JMW 4 JMW C16 C5 C 0 1 N N N -20.847 -2.390 -2.619 0.170 1.434 0.387 C16 JMW 5 JMW C17 C6 C 0 1 N N N -18.820 -1.764 -4.035 -0.339 0.434 -1.758 C17 JMW 6 JMW C18 C7 C 0 1 Y N N -17.463 -5.472 -3.175 -3.981 -0.095 -0.168 C18 JMW 7 JMW C19 C8 C 0 1 Y N N -18.493 -6.256 -2.681 -4.299 0.873 0.789 C19 JMW 8 JMW C20 C9 C 0 1 N N N -21.718 -1.523 -3.555 1.544 1.859 -0.137 C20 JMW 9 JMW C21 C10 C 0 1 N N N -19.720 -0.797 -4.841 1.036 0.858 -2.281 C21 JMW 10 JMW C22 C11 C 0 1 Y N N -16.179 -5.967 -3.369 -4.936 -1.092 -0.457 C22 JMW 11 JMW C23 C12 C 0 1 Y N N -18.293 -7.609 -2.367 -5.531 0.845 1.437 C23 JMW 12 JMW C24 C13 C 0 1 Y N N -15.971 -7.318 -3.067 -6.147 -1.105 0.191 C24 JMW 13 JMW C25 C14 C 0 1 Y N N -17.007 -8.142 -2.581 -6.450 -0.138 1.139 C25 JMW 14 JMW N2 N1 N 0 1 N N N -20.919 -0.379 -4.065 1.990 0.907 -1.164 N2 JMW 15 JMW C4 C15 C 0 1 Y N N -23.753 -0.392 -6.007 4.901 -0.235 -0.076 C4 JMW 16 JMW C5 C16 C 0 1 Y N N -23.877 -0.744 -7.346 5.765 0.075 0.989 C5 JMW 17 JMW N6 N2 N 0 1 Y N N -22.740 -0.423 -8.000 5.711 1.441 1.171 N6 JMW 18 JMW C7 C17 C 0 1 Y N N -21.858 0.121 -7.201 4.854 1.998 0.262 C7 JMW 19 JMW C8 C18 C 0 1 Y N N -25.057 -1.318 -7.836 6.464 -0.946 1.624 C8 JMW 20 JMW C9 C19 C 0 1 Y N N -26.097 -1.533 -6.908 6.307 -2.249 1.208 C9 JMW 21 JMW C10 C20 C 0 1 Y N N -25.964 -1.203 -5.539 5.453 -2.559 0.153 C10 JMW 22 JMW N13 N3 N 0 1 N N N -19.593 -2.776 -3.282 -0.784 1.386 -0.731 N13 JMW 23 JMW N14 N4 N 0 1 Y N N -17.880 -4.227 -3.381 -2.757 0.081 -0.705 N14 JMW 24 JMW S15 S1 S 0 1 Y N N -19.994 -5.369 -2.457 -2.934 1.976 0.941 S15 JMW 25 JMW CL CL1 CL 0 0 N N N -14.367 -7.937 -3.340 -7.308 -2.341 -0.179 CL JMW 26 JMW O27 O1 O 0 1 N N N -27.034 -1.459 -4.671 5.310 -3.852 -0.245 O27 JMW 27 JMW H1 H1 H 0 1 N N N -21.048 1.546 -4.948 3.366 2.277 -1.965 H1 JMW 28 JMW H2 H2 H 0 1 N N N -22.488 1.048 -3.998 3.602 0.587 -2.472 H2 JMW 29 JMW H3 H3 H 0 1 N N N -24.650 -0.341 -4.029 4.087 -1.802 -1.307 H3 JMW 30 JMW H4 H4 H 0 1 N N N -20.613 -1.816 -1.710 0.244 0.448 0.845 H4 JMW 31 JMW H5 H5 H 0 1 N N N -21.405 -3.298 -2.346 -0.175 2.155 1.128 H5 JMW 32 JMW H6 H6 H 0 1 N N N -18.149 -2.284 -4.734 -1.054 0.426 -2.580 H6 JMW 33 JMW H7 H7 H 0 1 N N N -18.223 -1.176 -3.322 -0.271 -0.564 -1.324 H7 JMW 34 JMW H8 H8 H 0 1 N N N -22.587 -1.143 -2.998 1.476 2.856 -0.570 H8 JMW 35 JMW H9 H9 H 0 1 N N N -22.064 -2.134 -4.402 2.259 1.868 0.686 H9 JMW 36 JMW H10 H10 H 0 1 N N N -20.050 -1.302 -5.761 1.382 0.138 -3.023 H10 JMW 37 JMW H11 H11 H 0 1 N N N -19.136 0.098 -5.103 0.962 1.844 -2.740 H11 JMW 38 JMW H12 H12 H 0 1 N N N -15.380 -5.339 -3.735 -4.714 -1.851 -1.193 H12 JMW 39 JMW H13 H13 H 0 1 N N N -19.095 -8.218 -1.976 -5.768 1.597 2.175 H13 JMW 40 JMW H14 H14 H 0 1 N N N -16.814 -9.184 -2.372 -7.404 -0.156 1.644 H14 JMW 41 JMW H16 H16 H 0 1 N N N -22.590 -0.582 -8.976 6.210 1.934 1.842 H16 JMW 42 JMW H17 H17 H 0 1 N N N -20.876 0.462 -7.495 4.630 3.051 0.186 H17 JMW 43 JMW H18 H18 H 0 1 N N N -25.165 -1.584 -8.877 7.130 -0.716 2.443 H18 JMW 44 JMW H19 H19 H 0 1 N N N -27.025 -1.964 -7.254 6.853 -3.038 1.704 H19 JMW 45 JMW H20 H20 H 0 1 N N N -26.801 -1.187 -3.791 4.602 -4.327 0.210 H20 JMW 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 JMW N6 C5 SING Y N 1 JMW N6 C7 SING Y N 2 JMW C8 C5 DOUB Y N 3 JMW C8 C9 SING Y N 4 JMW C5 C4 SING Y N 5 JMW C7 C3 DOUB Y N 6 JMW C9 C10 DOUB Y N 7 JMW C4 C3 SING Y N 8 JMW C4 C11 DOUB Y N 9 JMW C3 C1 SING N N 10 JMW C10 C11 SING Y N 11 JMW C10 O27 SING N N 12 JMW C21 N2 SING N N 13 JMW C21 C17 SING N N 14 JMW C1 N2 SING N N 15 JMW N2 C20 SING N N 16 JMW C17 N13 SING N N 17 JMW C20 C16 SING N N 18 JMW N14 C18 SING Y N 19 JMW N14 C12 DOUB Y N 20 JMW C22 C18 DOUB Y N 21 JMW C22 C24 SING Y N 22 JMW CL C24 SING N N 23 JMW N13 C12 SING N N 24 JMW N13 C16 SING N N 25 JMW C18 C19 SING Y N 26 JMW C12 S15 SING Y N 27 JMW C24 C25 DOUB Y N 28 JMW C19 S15 SING Y N 29 JMW C19 C23 DOUB Y N 30 JMW C25 C23 SING Y N 31 JMW C1 H1 SING N N 32 JMW C1 H2 SING N N 33 JMW C11 H3 SING N N 34 JMW C16 H4 SING N N 35 JMW C16 H5 SING N N 36 JMW C17 H6 SING N N 37 JMW C17 H7 SING N N 38 JMW C20 H8 SING N N 39 JMW C20 H9 SING N N 40 JMW C21 H10 SING N N 41 JMW C21 H11 SING N N 42 JMW C22 H12 SING N N 43 JMW C23 H13 SING N N 44 JMW C25 H14 SING N N 45 JMW N6 H16 SING N N 46 JMW C7 H17 SING N N 47 JMW C8 H18 SING N N 48 JMW C9 H19 SING N N 49 JMW O27 H20 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 JMW InChI InChI 1.03 "InChI=1S/C20H19ClN4OS/c21-14-1-4-19-18(9-14)23-20(27-19)25-7-5-24(6-8-25)12-13-11-22-17-3-2-15(26)10-16(13)17/h1-4,9-11,22,26H,5-8,12H2" JMW InChIKey InChI 1.03 HPPQAIGIZOCWPQ-UHFFFAOYSA-N JMW SMILES_CANONICAL CACTVS 3.385 "Oc1ccc2[nH]cc(CN3CCN(CC3)c4sc5ccc(Cl)cc5n4)c2c1" JMW SMILES CACTVS 3.385 "Oc1ccc2[nH]cc(CN3CCN(CC3)c4sc5ccc(Cl)cc5n4)c2c1" JMW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1O)c(c[nH]2)CN3CCN(CC3)c4nc5cc(ccc5s4)Cl" JMW SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1O)c(c[nH]2)CN3CCN(CC3)c4nc5cc(ccc5s4)Cl" # _pdbx_chem_comp_identifier.comp_id JMW _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-(5-chloranyl-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 JMW "Create component" 2019-03-12 EBI JMW "Initial release" 2020-04-01 RCSB ##