data_6TD # _chem_comp.id 6TD _chem_comp.name "2-[3-(4-methoxybenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-indole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H15 N5 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "6-(1H-indol-2-yl)-3-(4-methoxybenzyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-10 _chem_comp.pdbx_modified_date 2021-03-13 _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 361.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6TD _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 4O4N _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 6TD CAA CAA C 0 1 N N N 16.556 -15.011 -17.224 4.820 4.143 1.241 CAA 6TD 1 6TD OAP OAP O 0 1 N N N 17.239 -13.912 -17.709 5.511 2.907 1.046 OAP 6TD 2 6TD CAS CAS C 0 1 Y N N 16.625 -13.100 -18.631 4.850 1.931 0.370 CAS 6TD 3 6TD CAG CAG C 0 1 Y N N 17.321 -12.021 -19.153 5.461 0.706 0.145 CAG 6TD 4 6TD CAE CAE C 0 1 Y N N 16.717 -11.191 -20.083 4.787 -0.285 -0.542 CAE 6TD 5 6TD CAF CAF C 0 1 Y N N 15.324 -13.347 -19.034 3.561 2.155 -0.091 CAF 6TD 6 6TD CAD CAD C 0 1 Y N N 14.714 -12.513 -19.964 2.891 1.161 -0.778 CAD 6TD 7 6TD CAR CAR C 0 1 Y N N 15.414 -11.432 -20.488 3.505 -0.056 -1.006 CAR 6TD 8 6TD CAK CAK C 0 1 N N N 14.788 -10.521 -21.493 2.772 -1.139 -1.756 CAK 6TD 9 6TD CAU CAU C 0 1 Y N N 14.377 -9.219 -20.869 1.999 -1.990 -0.782 CAU 6TD 10 6TD NAL NAL N 0 1 Y N N 14.952 -8.036 -21.017 2.438 -3.057 -0.175 NAL 6TD 11 6TD NAM NAM N 0 1 Y N N 14.270 -7.137 -20.301 1.522 -3.540 0.586 NAM 6TD 12 6TD CAY CAY C 0 1 Y N N 13.239 -7.736 -19.677 0.447 -2.798 0.500 CAY 6TD 13 6TD SAQ SAQ S 0 1 Y N N 11.875 -7.577 -18.619 -1.217 -2.555 1.044 SAQ 6TD 14 6TD NAZ NAZ N 0 1 Y N N 13.281 -9.050 -20.022 0.701 -1.776 -0.368 NAZ 6TD 15 6TD NAN NAN N 0 1 Y N N 12.320 -9.880 -19.496 -0.350 -0.892 -0.561 NAN 6TD 16 6TD CAV CAV C 0 1 Y N N 11.450 -9.276 -18.679 -1.470 -1.099 0.065 CAV 6TD 17 6TD CAT CAT C 0 1 Y N N 10.296 -9.929 -18.038 -2.694 -0.280 -0.009 CAT 6TD 18 6TD CAJ CAJ C 0 1 Y N N 9.969 -11.284 -18.128 -2.843 0.839 -0.763 CAJ 6TD 19 6TD CAW CAW C 0 1 Y N N 8.742 -11.422 -17.403 -4.202 1.327 -0.536 CAW 6TD 20 6TD CAH CAH C 0 1 Y N N 7.910 -12.529 -17.107 -4.932 2.416 -1.019 CAH 6TD 21 6TD CAB CAB C 0 1 Y N N 6.749 -12.341 -16.355 -6.220 2.607 -0.606 CAB 6TD 22 6TD CAC CAC C 0 1 Y N N 6.397 -11.065 -15.893 -6.810 1.727 0.292 CAC 6TD 23 6TD CAI CAI C 0 1 Y N N 7.213 -9.974 -16.178 -6.109 0.647 0.782 CAI 6TD 24 6TD CAX CAX C 0 1 Y N N 8.398 -10.168 -16.943 -4.797 0.431 0.375 CAX 6TD 25 6TD NAO NAO N 0 1 Y N N 9.352 -9.276 -17.359 -3.864 -0.535 0.673 NAO 6TD 26 6TD H1 H1 H 0 1 N N N 17.189 -15.547 -16.501 3.906 3.963 1.806 H1 6TD 27 6TD H2 H2 H 0 1 N N N 15.632 -14.679 -16.727 5.458 4.833 1.793 H2 6TD 28 6TD H3 H3 H 0 1 N N N 16.303 -15.682 -18.058 4.569 4.576 0.273 H3 6TD 29 6TD H4 H4 H 0 1 N N N 18.335 -11.827 -18.834 6.463 0.527 0.507 H4 6TD 30 6TD H5 H5 H 0 1 N N N 17.263 -10.354 -20.493 5.263 -1.238 -0.718 H5 6TD 31 6TD H6 H6 H 0 1 N N N 14.783 -14.188 -18.626 3.081 3.106 0.087 H6 6TD 32 6TD H7 H7 H 0 1 N N N 13.699 -12.704 -20.279 1.888 1.336 -1.137 H7 6TD 33 6TD H8 H8 H 0 1 N N N 13.899 -11.012 -21.916 2.084 -0.685 -2.469 H8 6TD 34 6TD H9 H9 H 0 1 N N N 15.513 -10.320 -22.295 3.491 -1.761 -2.290 H9 6TD 35 6TD H10 H10 H 0 1 N N N 10.522 -12.060 -18.635 -2.100 1.284 -1.407 H10 6TD 36 6TD H11 H11 H 0 1 N N N 8.173 -13.515 -17.462 -4.480 3.105 -1.717 H11 6TD 37 6TD H12 H12 H 0 1 N N N 6.116 -13.186 -16.127 -6.784 3.449 -0.980 H12 6TD 38 6TD H13 H13 H 0 1 N N N 5.494 -10.929 -15.317 -7.829 1.892 0.609 H13 6TD 39 6TD H14 H14 H 0 1 N N N 6.950 -8.989 -15.822 -6.578 -0.031 1.480 H14 6TD 40 6TD H15 H15 H 0 1 N N N 9.342 -8.292 -17.182 -4.007 -1.283 1.275 H15 6TD 41 # # 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 6TD CAK CAU SING N N 1 6TD CAK CAR SING N N 2 6TD NAL CAU DOUB Y N 3 6TD NAL NAM SING Y N 4 6TD CAU NAZ SING Y N 5 6TD CAR CAE DOUB Y N 6 6TD CAR CAD SING Y N 7 6TD NAM CAY DOUB Y N 8 6TD CAE CAG SING Y N 9 6TD NAZ CAY SING Y N 10 6TD NAZ NAN SING Y N 11 6TD CAD CAF DOUB Y N 12 6TD CAY SAQ SING Y N 13 6TD NAN CAV DOUB Y N 14 6TD CAG CAS DOUB Y N 15 6TD CAF CAS SING Y N 16 6TD CAV SAQ SING Y N 17 6TD CAV CAT SING N N 18 6TD CAS OAP SING N N 19 6TD CAJ CAT DOUB Y N 20 6TD CAJ CAW SING Y N 21 6TD CAT NAO SING Y N 22 6TD OAP CAA SING N N 23 6TD CAW CAH DOUB Y N 24 6TD CAW CAX SING Y N 25 6TD NAO CAX SING Y N 26 6TD CAH CAB SING Y N 27 6TD CAX CAI DOUB Y N 28 6TD CAB CAC DOUB Y N 29 6TD CAI CAC SING Y N 30 6TD CAA H1 SING N N 31 6TD CAA H2 SING N N 32 6TD CAA H3 SING N N 33 6TD CAG H4 SING N N 34 6TD CAE H5 SING N N 35 6TD CAF H6 SING N N 36 6TD CAD H7 SING N N 37 6TD CAK H8 SING N N 38 6TD CAK H9 SING N N 39 6TD CAJ H10 SING N N 40 6TD CAH H11 SING N N 41 6TD CAB H12 SING N N 42 6TD CAC H13 SING N N 43 6TD CAI H14 SING N N 44 6TD NAO H15 SING N N 45 # # 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 6TD SMILES ACDLabs 12.01 "n1nc3sc(nn3c1Cc2ccc(OC)cc2)c5cc4ccccc4n5" 6TD InChI InChI 1.03 "InChI=1S/C19H15N5OS/c1-25-14-8-6-12(7-9-14)10-17-21-22-19-24(17)23-18(26-19)16-11-13-4-2-3-5-15(13)20-16/h2-9,11,20H,10H2,1H3" 6TD InChIKey InChI 1.03 ZXLRTUDCUYHDLP-UHFFFAOYSA-N 6TD SMILES_CANONICAL CACTVS 3.385 "COc1ccc(Cc2nnc3sc(nn23)c4[nH]c5ccccc5c4)cc1" 6TD SMILES CACTVS 3.385 "COc1ccc(Cc2nnc3sc(nn23)c4[nH]c5ccccc5c4)cc1" 6TD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1)Cc2nnc3n2nc(s3)c4cc5ccccc5[nH]4" 6TD SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1)Cc2nnc3n2nc(s3)c4cc5ccccc5[nH]4" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 6TD "SYSTEMATIC NAME" ACDLabs 12.01 "2-[3-(4-methoxybenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-indole" 6TD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-(1H-indol-2-yl)-3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6TD "Create component" 2014-01-10 PDBJ 6TD "Initial release" 2018-07-04 RCSB 6TD "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6TD _pdbx_chem_comp_synonyms.name "6-(1H-indol-2-yl)-3-(4-methoxybenzyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##