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BioLiP

PDB CCD ID: HST
Number of entries in BioLiP: 1
Chemical formula: C14 H25 N3 O2 S
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCC(CCCCC)Sc1c(nn[nH]1)C(=O)O
ACDLabs 10.04O=C(O)c1nnnc1SC(CCCCC)CCCCC
CACTVS 3.341CCCCCC(CCCCC)Sc1[nH]nnc1C(O)=O
Name:4-CARBOXY-5-(1-PENTYL)HEXYLSULFANYL-1,2,3-TRIAZOLE
DrugBank: DB04374
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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