SEQ2FUN

BioLiP

PDB CCD ID: AUY
Number of entries in BioLiP: 1
Chemical formula: C12 H12 N2 O2 S
InChI: InChI=1S/C12H12N2O2S/c1-8-4-9(17-7-8)5-14-11-6-13-3-2-10(11)12(15)16/h2-4,6-7,14H,5H2,1H3,(H,15,16)
InChIKey: CXLKBDJGFBROEI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(sc1)CNc2cnccc2C(=O)O
CACTVS 3.385Cc1csc(CNc2cnccc2C(O)=O)c1
Name:3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid
ChEMBL: CHEMBL3775834
ZINC: ZINC000263620337
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).