Structure of PDB 1d1y Chain A Binding Site BS02 |
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| Ligand ID | 3BT |
| InChI | InChI=1S/C12H18N4S2/c13-11(14)17-6-4-9-2-1-3-10(8-9)5-7-18-12(15)16/h1-3,8H,4-7H2,(H3,13,14)(H3,15,16) |
| InChIKey | YEUSLPIIQGZHQB-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | [H]N=C(N)SCCc1cccc(c1)CCSC(=N)N | | OpenEye OEToolkits 1.5.0 | [H]/N=C(\N)/SCCc1cccc(c1)CCSC(=N)N | | CACTVS 3.341 | NC(=N)SCCc1cccc(CCSC(N)=N)c1 | | ACDLabs 10.04 | S(C(=[N@H])N)CCc1cccc(c1)CCSC(=[N@H])N |
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| Formula | C12 H18 N4 S2 |
| Name | 2-{2-[3-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}-ISOTHIOUREA;
S,S'-(1,3-PHENYLENE-BIS(1,2-ETHANEDIYL))BIS-ISOTHIOUREA |
| ChEMBL | CHEMBL107201 |
| DrugBank | DB03910 |
| ZINC | ZINC000003806239
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| PDB chain | 1d1y Chain A Residue 820
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