SEQ2FUN

BioLiP

PDB CCD ID: EWW
Number of entries in BioLiP: 3
Chemical formula: C13 H12 Cl N3 O4 S2
InChI: InChI=1S/C13H12ClN3O4S2/c1-7-4-12(19)17-13(16-7)22-6-10(18)8-2-3-11(9(14)5-8)23(15,20)21/h2-5H,6H2,1H3,(H2,15,20,21)(H,16,17,19)
InChIKey: JGNLEKQOGRGZBT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=CC(=O)NC(=N1)SCC(=O)c2ccc(c(Cl)c2)[S](N)(=O)=O
OpenEye OEToolkits 1.7.6CC1=CC(=O)NC(=N1)SCC(=O)c2ccc(c(c2)Cl)S(=O)(=O)N
ACDLabs 12.01O=C2C=C(N=C(SCC(=O)c1ccc(c(Cl)c1)S(=O)(=O)N)N2)C
Name:2-chloro-4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
ChEMBL: CHEMBL2443194
ZINC: ZINC000096940231
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).