SEQ2FUN

BioLiP

PDB CCD ID: JL1
Number of entries in BioLiP: 2
Chemical formula: C13 H11 N O2 S
InChI: InChI=1S/C13H11NO2S/c1-9-4-6-10(7-5-9)17-12-11(13(15)16)3-2-8-14-12/h2-8H,1H3,(H,15,16)
InChIKey: VEZNUKVMXCLWMM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)Sc2c(cccn2)C(=O)O
CACTVS 3.385Cc1ccc(Sc2ncccc2C(O)=O)cc1
ACDLabs 12.01c2cnc(Sc1ccc(cc1)C)c(C(=O)O)c2
Name:2-[(4-methylphenyl)sulfanyl]pyridine-3-carboxylic acid
ChEMBL: CHEMBL1625667
ZINC: ZINC000000131927
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).