SEQ2FUN

BioLiP

PDB CCD ID: WAF
Number of entries in BioLiP: 1
Chemical formula: C6 H5 N O3 S
InChI: InChI=1S/C6H5NO3S/c8-6(9)4-2-1-3-5(11)7(4)10/h1-3,10H,(H,8,9)
InChIKey: BNYCWOPXGQKREA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1=CC(=S)N(C(=C1)C(=O)O)O
CACTVS 3.385ON1C(=S)C=CC=C1C(O)=O
ACDLabs 12.01S=C1C=CC=C(C(=O)O)N1O
Name:1-hydroxy-6-sulfanylidene-1,6-dihydropyridine-2-carboxylic acid
ChEMBL: CHEMBL3617543
ZINC: ZINC000145002146
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).