SEQ2FUN

BioLiP

PDB CCD ID: CCO
Number of entries in BioLiP: 12
Chemical formula: C10 H7 Cl N2 O3 S
InChI: InChI=1S/C10H7ClN2O3S/c11-7-3-1-2-6(4-7)9-12-10(16-13-9)17-5-8(14)15/h1-4H,5H2,(H,14,15)
InChIKey: BGDMJXZYDKFEGJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)CSc1onc(n1)c2cccc(Cl)c2
ACDLabs 10.04Clc1cccc(c1)c2nc(SCC(=O)O)on2
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Cl)c2nc(on2)SCC(=O)O
Name:CARBOXYMETHYLTHIO-3-(3-CHLOROPHENYL)-1,2,4-OXADIAZOL
DrugBank: DB03928
ZINC: ZINC000003581238
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).