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BioLiP

PDB CCD ID: YGG
Number of entries in BioLiP: 1
Chemical formula: C10 H11 N3 S
InChI: InChI=1S/C10H11N3S/c1-2-4-9(5-3-1)6-7-14-10-8-11-13-12-10/h1-5,8H,6-7H2,(H,11,12,13)
InChIKey: VBWBLNPQHDWYMJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C(Cc1ccccc1)Sc2[nH]nnc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCSc2cnn[nH]2
ACDLabs 12.01C(CSc1cnn[NH]1)c1ccccc1
Name:5-[(2-phenylethyl)sulfanyl]-1H-1,2,3-triazole
ZINC: ZINC000097012132
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)(download the PDF file).
  • 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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