Structure of PDB 1al7 Chain A Binding Site BS02 |
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Ligand ID | HST |
InChI | InChI=1S/C14H25N3O2S/c1-3-5-7-9-11(10-8-6-4-2)20-13-12(14(18)19)15-17-16-13/h11H,3-10H2,1-2H3,(H,18,19)(H,15,16,17) |
InChIKey | GROSWUGUHPUYIU-UHFFFAOYSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 1.5.0 | CCCCCC(CCCCC)Sc1c(nn[nH]1)C(=O)O | ACDLabs 10.04 | O=C(O)c1nnnc1SC(CCCCC)CCCCC | CACTVS 3.341 | CCCCCC(CCCCC)Sc1[nH]nnc1C(O)=O |
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Formula | C14 H25 N3 O2 S |
Name | 4-CARBOXY-5-(1-PENTYL)HEXYLSULFANYL-1,2,3-TRIAZOLE |
ChEMBL | |
DrugBank | DB04374 |
ZINC |
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PDB chain | 1al7 Chain A Residue 361
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