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BioLiP

PDB CCD ID: W5C
Number of entries in BioLiP: 1
Chemical formula: C11 H11 N3 O S
InChI: InChI=1S/C11H11N3OS/c1-14-8-12-13-11(14)16-7-10(15)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKey: MQPQQMUJJODTTJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		Cn1cnnc1SCC(=O)c2ccccc2
ACDLabs 12.01Cn1cnnc1SCC(=O)c1ccccc1
Name:2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethan-1-one
ZINC: ZINC000000273623
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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