SEQ2FUN

BioLiP

PDB CCD ID: EWY
Number of entries in BioLiP: 1
Chemical formula: C13 H13 N3 O4 S2
InChI: InChI=1S/C13H13N3O4S2/c1-8-5-12(18)16-13(15-8)21-7-11(17)9-3-2-4-10(6-9)22(14,19)20/h2-6H,7H2,1H3,(H2,14,19,20)(H,15,16,18)
InChIKey: NYRNFJQJOXIJHL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2C=C(N=C(SCC(=O)c1cccc(c1)S(=O)(=O)N)N2)C
OpenEye OEToolkits 1.7.6CC1=CC(=O)NC(=N1)SCC(=O)c2cccc(c2)S(=O)(=O)N
CACTVS 3.385CC1=CC(=O)NC(=N1)SCC(=O)c2cccc(c2)[S](N)(=O)=O
Name:3-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
ChEMBL: CHEMBL2443195
ZINC: ZINC000096940232
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).